Gaussian 09 GINC-KIMIK2120 CBGUSER 000151213 EM64L-G09RevD.01 30-Aug-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 94.0483 0 1 AuxInfo=1/0/N:7,4,5,6,3,1,2/CRV:1.3,3.3,4.3,7.1/rA:14OO1NCC3C3C3HHHHHHH/rB:;;;s3s4;s1s2s4;s5;s4;s4;s3;s3;s7;s7;s1;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15227.inp" -scrdir="/scratch/" chk=000151213.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000151213 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 16 14 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 2 3 3 3 4 4 4 4 5 7 7 6 14 6 5 10 11 5 6 8 9 7 12 13 1.3566 0.9809 1.2246 1.3682 1.0125 1.0122 1.5054 1.5106 1.0954 1.0962 1.3431 1.0853 1.085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 5 5 10 5 5 5 6 6 8 3 3 4 1 1 2 5 5 12 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 14 10 11 11 6 8 9 8 9 9 4 7 7 2 4 4 12 13 13 111.9085 119.9575 119.9763 120.0637 109.4763 110.9986 110.7135 109.1279 108.3012 108.1617 116.5909 123.252 120.1455 123.1983 112.7882 123.9909 121.1598 121.4878 117.3522 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 10 10 11 11 6 6 8 8 9 9 5 5 8 8 9 9 3 3 4 4 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 2 4 4 7 4 7 3 7 3 7 3 7 1 2 1 2 1 2 12 13 12 13 0.6246 178.9575 -179.4319 -0.6721 1.1374 179.8972 -90.8867 90.3127 29.6465 -149.1542 149.7847 -29.016 -176.9438 1.3738 61.3905 -120.292 -56.1387 122.1788 0.6573 -179.4997 179.3748 -0.7822 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 64 100 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 14 14 14 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= 1596 NPrTT= 8169 LenC2= 1562 LenP2D= 5953. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 84 RedAO= T EigKep= 2.74D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00101 0.00755 0.01515 0.01837 0.02248 0.02597 0.02828 0.02849 0.04154 0.05417 0.06436 0.09671 0.13830 0.14923 0.16022 0.16060 0.16130 0.16454 0.21108 0.23115 0.25022 0.28684 0.29840 0.33190 0.33786 0.34291 0.35390 0.35759 0.41331 0.45579 0.46756 0.49828 0.51655 0.52848 0.59345 0.87820 RFO step: Lambda=-3.44491264D-07. 1 2 3 0.00235298 0.00000465 0.00000000 0.00001158 0.00001092 0.00001092 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 2.63656 1.88364 2.37283 2.64137 1.92261 1.93056 2.89418 2.87161 2.09745 2.07534 2.58723 2.06965 2.06243 1.91062 2.07867 2.07398 2.06504 1.98627 1.89613 1.92173 1.86007 1.90992 1.88629 1.99863 2.18151 2.10117 2.12351 1.95458 2.20488 2.12419 2.11030 2.04855 -0.00030 -3.12126 3.12600 -0.08160 0.37137 -2.83623 -0.90615 2.29812 1.16286 -1.91605 -3.05775 0.14653 -2.30950 0.85390 1.88415 -1.23564 -0.15148 3.01192 0.02361 -3.09934 3.09558 -0.02738 -0.00009 0.00000 0.00019 0.00011 -0.00004 -0.00007 0.00012 -0.00004 0.00000 0.00000 -0.00004 0.00002 0.00001 -0.00005 -0.00003 -0.00005 0.00003 0.00009 -0.00002 -0.00003 -0.00002 -0.00003 0.00001 -0.00003 0.00000 0.00004 0.00003 -0.00017 0.00014 0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00005 -0.00005 0.00007 0.00006 -0.00002 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00017 0.00008 0.00003 0.00037 0.00017 0.00019 0.00016 0.00011 -0.00009 0.00020 -0.00007 0.00008 0.00006 0.00012 -0.00042 -0.00076 -0.00017 0.00068 0.00004 -0.00033 0.00009 -0.00019 -0.00035 0.00017 -0.00006 -0.00016 -0.00024 -0.00054 0.00076 0.00001 0.00007 -0.00008 0.00003 0.00055 -0.00041 -0.00116 0.00296 0.00222 0.00053 0.00123 0.00113 0.00183 0.00053 0.00123 -0.00529 -0.00470 -0.00581 -0.00522 -0.00537 -0.00479 0.00077 0.00056 0.00000 -0.00020 -0.00011 -0.00009 0.00003 0.00011 -0.00015 -0.00017 0.00020 -0.00026 -0.00003 -0.00013 -0.00006 -0.00002 -0.00003 -0.00031 -0.00051 -0.00041 -0.00041 -0.00017 -0.00009 0.00019 -0.00006 0.00001 0.00012 -0.00034 0.00005 0.00029 0.00021 -0.00029 0.00009 0.00008 0.00005 -0.00012 0.00028 -0.00035 -0.00207 -0.00220 0.00178 0.00165 -0.00169 -0.00156 -0.00193 -0.00180 -0.00173 -0.00159 0.00073 0.00006 0.00098 0.00031 0.00086 0.00019 0.00004 -0.00003 -0.00012 -0.00019 0.00006 -0.00001 0.00007 0.00048 0.00002 0.00002 0.00036 -0.00015 -0.00013 0.00007 -0.00013 0.00006 0.00003 -0.00018 -0.00088 -0.00113 -0.00054 0.00052 -0.00005 -0.00014 0.00005 -0.00018 -0.00022 -0.00017 -0.00001 0.00013 -0.00002 -0.00083 0.00085 0.00009 0.00012 -0.00020 0.00031 0.00021 -0.00250 -0.00337 0.00475 0.00388 -0.00115 -0.00032 -0.00081 0.00002 -0.00119 -0.00036 -0.00456 -0.00464 -0.00483 -0.00492 -0.00450 -0.00459 0.00081 0.00054 -0.00012 -0.00039 2.63661 1.88363 2.37289 2.64185 1.92263 1.93058 2.89454 2.87146 2.09732 2.07541 2.58710 2.06972 2.06246 1.91044 2.07779 2.07285 2.06450 1.98679 1.89608 1.92159 1.86012 1.90974 1.88606 1.99846 2.18150 2.10130 2.12349 1.95376 2.20573 2.12428 2.11042 2.04834 0.00000 -3.12104 3.12351 -0.08496 0.37612 -2.83235 -0.90731 2.29780 1.16205 -1.91603 -3.05894 0.14617 -2.31405 0.84926 1.87932 -1.24056 -0.15599 3.00732 0.02442 -3.09880 3.09546 -0.02777 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000193 0.000056 0.009427 0.002353 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.395549e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 2 3 3 3 4 4 4 4 5 7 7 6 14 6 5 10 11 5 6 8 9 7 12 13 1.3952 0.9968 1.2556 1.3978 1.0174 1.0216 1.5315 1.5196 1.1099 1.0982 1.3691 1.0952 1.0914 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 6 5 5 10 5 5 5 6 6 8 3 3 4 1 1 2 5 5 12 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 14 10 11 11 6 8 9 8 9 9 4 7 7 2 4 4 12 13 13 109.4706 119.0989 118.8305 118.318 113.8048 108.6404 110.1067 106.5744 109.4305 108.0763 114.513 124.9911 120.3881 121.6684 111.9893 126.3303 121.7073 120.9113 117.3732 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0002|-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 14 14 10 10 11 11 6 6 8 8 9 9 5 5 8 8 9 9 3 3 4 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 6 6 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 2 4 4 7 4 7 3 7 3 7 3 7 1 2 1 2 1 2 12 13 12 -0.0174 -178.8348 179.1068 -4.6751 21.278 -162.5039 -51.9188 131.6727 66.6267 -109.7818 -175.1961 8.3954 -132.3244 48.925 107.9537 -70.7969 -8.6794 172.57 1.3528 -177.5791 177.3634 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 94.0483 AuxInfo=1/0/N:7,4,5,6,3,1,2/CRV:1.3,3.3,4.3,7.1/rA:14OO1NCC3C3C3HHHHHHH/rB:;;;s3s4;s1s2s4;s5;s4;s4;s3;s3;s7;s7;s1;/rC:;;;;;;;;;;;;;; 0.000000 2.271453 0.000000 4.446915 3.303123 0.000000 2.389591 2.418723 2.445802 0.000000 3.683122 2.727423 1.368191 1.505372 0.000000 1.356649 1.224612 3.232849 1.510650 2.462651 0.000000 4.446194 3.325224 2.385622 2.470006 1.343128 3.255298 0.000000 2.670615 3.112287 2.582581 1.095440 2.155919 2.136950 3.324447 0.000000 2.619739 3.112706 3.315742 1.096240 2.152965 2.126931 2.628721 1.774922 0.000000 5.386634 3.993829 1.012473 3.381338 2.068943 4.116834 2.621836 3.577734 4.162430 0.000000 4.305184 3.439400 1.012224 2.590726 2.068929 3.256877 3.288519 2.340522 3.578620 1.754002 0.000000 5.457004 4.070913 2.663658 3.471926 2.119056 4.203872 1.085308 4.228515 3.695996 2.467106 3.668883 0.000000 4.342017 3.528101 3.370158 2.692322 2.122122 3.347284 1.084956 3.672142 2.441049 3.700818 4.185624 1.853931 0.000000 0.980940 2.395952 5.107705 3.260129 4.407164 1.948292 5.101227 3.577635 3.527786 5.998324 4.951647 6.060392 4.974084 0.000000 5.1601877 1.6346111 1.6190872 -9.91954 -9.85212 -1.03751 -0.94926 -0.83969 -0.71749 -0.64510 -0.58037 -0.51275 -0.47750 -0.45133 -0.44097 -0.41320 -0.40260 -0.35566 -0.34728 -0.33831 -0.31370 -0.28652 -0.28094 -0.23029 -0.15724 -0.04097 0.01413 0.04085 0.05858 0.10709 0.12854 0.14593 0.14861 0.16360 0.17164 0.18532 0.22610 0.23979 0.24897 0.27891 0.29674 0.33105 0.34738 0.35769 0.37350 0.38691 0.41258 0.42925 0.44742 0.47422 0.50070 0.52729 0.55494 0.58778 0.61779 0.64108 0.66795 0.70403 0.77318 0.80920 0.84626 0.86006 0.87773 0.91655 0.93734 0.96794 1.03834 1.10280 1.12107 1.17791 1.22791 1.31078 1.45342 1.56938 1.66990 22.33961 22.47106 22.63171 22.71470 31.49473 41.44988 41.52917 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 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 -18.81444 -18.76006 -13.99777 -10.03585 -9.93384 -9.91954 -9.85212 -1.03751 -0.94926 -0.83969 -0.71749 -0.64510 -0.58037 -0.51275 -0.47750 -0.45133 -0.44097 -0.41320 -0.40260 -0.35566 -0.34728 -0.33831 -0.31370 -0.28652 -0.28094 -0.23029 -0.15724 -0.04097 0.01413 0.04085 0.05858 0.10709 0.12854 0.14593 0.14861 0.16360 0.17164 0.18532 0.22610 0.23979 0.24897 0.27891 0.29674 0.33105 0.34738 0.35769 0.37350 0.38691 0.41258 0.42925 0.44742 0.47422 0.50070 0.52729 0.55494 0.58778 0.61779 0.64108 0.66795 0.70403 0.77318 0.80920 0.84626 0.86006 0.87773 0.91655 0.93734 0.96794 1.03834 1.10280 1.12107 1.17791 1.22791 1.31078 1.45342 1.56938 1.66990 22.33961 22.47106 22.63171 22.71470 31.49473 41.44988 41.52917 0.58053 0.00003 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.09989 0.08286 0.00051 0.01280 -0.01169 0.01310 0.00131 0.00101 -0.00250 -0.00234 -0.03217 -0.02510 0.00649 0.00097 -0.03866 -0.01111 0.00906 -0.00104 -0.00738 0.00226 0.00075 0.01978 0.04862 0.00243 -0.00210 -0.01162 0.00382 0.00000 0.00607 0.00678 0.02971 -0.02266 0.01821 0.02789 0.00136 -0.00423 0.00655 -0.00261 -0.00016 0.00569 0.00719 -0.00015 0.00207 0.00349 0.00879 -0.00020 0.00638 -0.00724 0.00125 -0.00097 -0.00123 -0.00283 -0.00894 0.00388 0.01477 0.00478 -0.00782 0.03730 0.00591 0.03126 0.00211 -0.02462 0.00126 -0.00031 -0.00460 -0.00014 -0.00522 -0.00360 0.10381 -0.09876 -0.00310 -0.00014 -0.00049 -0.00008 0.00065 -1.59356 0.67512 0.45927 0.00004 0.00000 -0.00001 0.00002 0.00002 0.00001 -0.13277 0.11042 0.00070 0.01716 -0.01565 0.01745 0.00169 0.00125 -0.00314 -0.00312 -0.04326 -0.03380 0.00881 0.00132 -0.05208 -0.01501 0.01218 -0.00141 -0.00982 0.00302 0.00098 0.02646 0.06512 0.00352 -0.00244 -0.01546 0.00521 0.00003 0.00888 0.00918 0.04017 -0.03056 0.02479 0.03687 0.00173 -0.00575 0.01072 -0.00328 0.00028 0.00745 0.00988 -0.00140 0.00326 0.00251 0.01175 0.00054 0.00929 -0.00975 0.00160 -0.00375 -0.00174 -0.00417 -0.01251 0.00569 0.02275 0.00743 -0.01185 0.05750 0.00970 0.04751 0.00353 -0.03583 0.00269 -0.00060 -0.00753 -0.00030 -0.00844 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-0.13629 0.06323 -1.19664 -1.06834 0.94295 0.08712 -0.78549 0.49915 -0.03382 -0.02035 -0.88982 -0.09606 -0.27729 -0.20975 -0.72100 0.04116 0.48905 -0.14164 0.18667 0.06499 -0.14883 -0.41134 -0.15645 -0.60957 -0.48707 0.03917 -0.05273 -0.12225 0.02457 -0.04672 -0.07331 0.26386 1.53740 -1.71573 -0.59190 -0.56464 -0.05669 0.93841 1.05747 -1.05278 0.46583 -0.30174 0.16947 0.01870 -0.04327 -0.19770 0.69035 -0.04077 -0.06660 -0.00844 0.02781 -0.00327 -0.02568 -0.02547 -0.00152 -0.00991 -0.00001 0.00002 -0.00021 -0.00018 -0.00029 -0.00002 -0.00036 0.00037 0.00019 0.01426 0.01379 0.08011 0.06484 -0.06663 0.03746 0.02119 0.12367 0.04517 -0.11856 0.00521 -0.01790 -0.02434 0.23191 -0.00468 0.00311 -0.00035 -0.00312 -0.00001 0.00042 0.00846 0.02602 -0.02152 -0.07032 -0.05071 -0.05951 -0.01150 0.00058 -0.02326 -0.07127 0.06786 -0.06810 -0.03030 0.07793 -0.04307 0.09645 -0.12390 -0.05375 0.04918 0.03868 0.05673 -0.01266 -0.03313 0.01753 -0.06847 0.04054 -0.13059 0.03642 -0.04937 -0.04508 0.05860 -0.02802 0.08304 -0.02382 -0.10603 0.10195 -0.19177 -0.17664 -0.19168 0.04085 -0.49334 0.43115 -0.86782 0.78886 0.51250 0.42835 0.02027 -0.04546 0.02038 0.01395 -0.00959 0.00557 0.01243 0.00106 -0.00256 0.00031 -0.00048 0.00228 0.00054 0.00129 -0.00064 0.00294 -0.00397 0.01799 -0.01893 0.00960 0.01504 0.00060 -0.05142 0.03045 -0.00433 0.04827 0.03584 -0.06717 -0.02603 0.00219 -0.00854 0.17932 -0.00288 0.00881 -0.01774 0.00730 0.09209 -0.00197 0.07212 -0.19203 0.09139 -0.58511 -0.83985 -0.06230 -0.27863 0.19850 -0.08154 -0.83231 0.46914 -0.96323 -0.76782 1.50665 -0.12565 0.89034 -0.64483 -0.41210 0.39369 0.58476 0.74494 0.54714 1.56833 0.71433 0.17646 -0.63760 -0.98186 -0.42963 -1.64870 -0.79721 1.29342 0.61621 0.63924 -0.10313 0.31016 -0.72043 0.08444 0.74784 0.51266 0.01461 1.10591 -0.48172 1.22439 -2.70252 -0.88971 -2.05434 -0.08838 0.36026 -0.07782 -0.07785 0.08343 -0.05237 -0.12963 -0.01162 0.03738 0.00001 -0.00004 0.00009 -0.00011 -0.00021 -0.00027 -0.00024 0.00048 0.00211 0.00844 0.02583 0.07897 0.04738 -0.08966 0.09289 0.01182 0.03274 0.00095 -0.02092 -0.16422 0.14993 0.02661 -0.16101 0.00514 -0.00366 -0.00173 0.00095 -0.00190 0.00190 -0.01071 -0.03720 0.02555 0.06263 -0.04977 0.02263 -0.01936 0.00565 -0.01180 -0.01970 0.14095 -0.03481 0.10342 -0.05687 -0.04290 -0.09762 0.00828 -0.07562 -0.00328 0.06121 0.07879 -0.04433 -0.03842 0.00176 -0.00846 0.01920 -0.09297 0.04152 0.02939 0.04449 -0.05608 0.01365 0.00057 0.01348 -0.18738 0.09844 -0.14511 -0.21055 -0.25381 -0.06152 -0.42651 0.37684 -0.13493 -1.16587 0.66900 -0.35806 0.04461 0.00795 0.01786 0.01186 0.00530 0.00756 -0.00607 0.00148 0.00150 -0.00028 0.00073 -0.00199 0.00032 -0.00123 0.00186 0.00075 0.00142 -0.02502 0.02556 -0.00890 0.02565 0.04107 -0.02843 0.01588 0.01130 0.03165 0.00819 -0.02775 -0.08412 0.09773 0.01096 -0.11058 -0.01094 -0.01018 0.00944 -0.01945 -0.04849 -0.08634 0.03697 -0.38007 0.16031 -0.10431 -0.56812 -0.09691 -0.46658 0.18401 -0.48036 -0.27808 1.51506 -0.43246 1.24558 -1.53519 -0.17859 -0.82792 0.17701 -0.76533 -0.29583 0.07882 0.06065 -0.74937 -1.18623 -0.38449 -0.32334 0.85525 0.60359 0.56123 1.80614 0.96148 -1.33646 -0.54728 -0.14072 -0.06448 -0.24410 -0.29636 0.49937 0.44187 1.12470 0.05276 0.75199 -0.60692 -0.03893 3.06711 -1.20880 2.01347 -0.23272 -0.42961 -0.02505 0.01669 -0.07019 -0.07702 0.11555 -0.00341 -0.05039 0.00029 -0.00002 0.00001 0.00036 0.00000 0.00008 0.00003 0.09448 -0.08792 -0.00349 -0.06136 0.08667 -0.19061 -0.06941 -0.03798 0.05289 0.01498 -0.05750 -0.07197 0.02971 0.00363 -0.12246 -0.04360 0.04274 -0.00568 -0.00322 0.01184 0.00136 0.07253 0.18133 0.02727 0.01362 0.03242 -0.01062 -0.00033 0.03538 -0.02650 -0.10135 -0.01021 0.01375 0.02284 -0.01000 0.01329 0.04734 0.00026 -0.08549 -0.02074 -0.08405 -0.10107 -0.00684 -0.08043 0.00812 0.07790 0.05102 -0.00044 -0.01797 -0.21575 -0.12808 -0.13860 -0.37909 0.22452 0.25941 0.10256 -0.04934 0.63720 0.09361 0.55290 0.03548 -0.91935 -0.09299 -0.02687 0.03535 0.06791 0.13326 0.00298 -0.51820 0.32836 -0.01244 0.00833 0.00028 -0.00114 -0.00064 -0.02490 0.00766 0.00041 -0.00011 -0.00005 -0.00037 0.00084 0.00153 0.00065 0.00782 0.00811 -0.00657 -0.03203 0.03503 -0.08963 -0.04123 -0.02588 0.03747 0.01490 -0.02128 -0.04449 0.02763 0.00509 -0.08473 -0.04459 0.04485 -0.00608 -0.02497 0.02194 0.00510 0.37967 1.33730 0.14798 -0.00757 0.37276 -0.24778 0.25911 0.06830 -0.43115 -0.84590 0.18204 -0.19116 0.02474 -0.10876 0.29531 0.57390 -0.05891 -0.05146 -0.06192 -0.09003 -0.29902 0.28571 -0.58455 -0.03719 -0.16612 -0.06336 0.09818 0.05244 0.14702 0.00905 0.07458 0.12790 -0.71864 -1.10863 -0.28393 0.42299 -1.58356 -0.71386 -0.55704 -0.11864 -0.23182 -0.15019 0.14318 -0.33173 -0.21621 -0.36207 0.25246 0.25144 -0.29421 -0.02611 -0.05684 -0.05822 -0.01171 0.00455 -0.00514 0.00363 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 N 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 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 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 N 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 1.13228 0.85946 0.95133 0.86436 1.00351 1.23724 1.23929 0.18865 0.45812 0.46074 1.13250 0.85918 0.97672 0.83861 1.31268 1.04287 1.03898 0.44391 0.27651 0.28157 1.15901 0.83142 0.81468 0.73425 1.03356 1.06892 1.06796 0.27199 0.32730 0.34272 1.17418 0.81414 0.72956 0.67776 0.86741 0.93422 0.92369 0.09608 0.22552 0.20185 1.17441 0.81421 0.76867 0.21920 0.86514 0.81781 0.88254 -0.03526 -0.02794 0.00057 1.17460 0.81404 0.81289 0.18294 0.84344 0.80914 0.80706 0.08231 0.14329 0.14223 1.17423 0.81440 0.73322 0.56204 0.90109 0.89853 0.88613 0.24462 0.33832 0.19881 0.51128 0.24157 0.50775 0.21466 0.49629 0.19844 0.49927 0.20440 0.51669 0.27635 0.51644 0.25951 0.47744 0.14248 -0.4928 -0.3482 2.2457 2.3254 -33.6172 -42.2684 -42.3039 -3.5844 1.8363 -5.0784 5.7793 -2.8719 -2.9074 -3.5844 1.8363 -5.0784 -26.8054 -2.7464 6.7001 2.2271 -21.8950 -9.7754 0.0980 -1.6972 4.0525 0.2568 -514.0019 -165.8604 -166.7150 -16.1992 21.9398 -10.8181 -2.0905 7.7970 -2.5764 -143.9165 -148.8226 -51.5352 -9.0855 5.0691 -3.9091 0 0 0 0 0 0 0 0 0 0 0 0 0 0 94.0483 AuxInfo=1/0/N:7,4,5,6,3,1,2/CRV:1.3,3.3,4.3,7.1/rA:14OO1NCC3C3C3HHHHHHH/rB:;;;s3s4;s1s2s4;s5;s4;s4;s3;s3;s7;s7;s1;/rC:;;;;;;;;;;;;;; 0.000000 2.315757 0.000000 4.277953 2.883729 0.000000 2.417324 2.479239 2.464888 0.000000 3.626961 3.070499 1.397752 1.531536 0.000000 1.395205 1.255645 2.965433 1.519590 2.556064 0.000000 4.482247 4.343495 2.454168 2.518221 1.369104 3.682699 0.000000 3.035935 2.846747 2.782892 1.109922 2.159674 2.122107 3.161036 0.000000 2.427458 3.329311 3.389688 1.098223 2.169820 2.150715 2.610949 1.787304 0.000000 5.199421 3.753566 1.017401 3.405882 2.090928 3.923283 2.688965 3.734592 4.236144 0.000000 3.972063 2.136356 1.021610 2.607365 2.091550 2.600647 3.336489 2.835158 3.656556 1.750683 0.000000 5.470974 5.086933 2.754649 3.531052 2.156412 4.600848 1.095213 4.102290 3.705467 2.565498 3.738418 0.000000 4.470569 4.865358 3.433746 2.731900 2.144943 3.969612 1.091390 3.387390 2.362765 3.770580 4.226264 1.868098 0.000000 0.996781 2.390152 4.832813 3.284823 4.391977 1.966542 5.318122 3.837528 3.414992 5.723519 4.358504 6.249907 5.382364 0.000000 4.7868238 1.7815909 1.3897950 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= 84 84 84 84 84 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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= 1596 NPrTT= 8169 LenC2= 1558 LenP2D= 5916. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 84 RedAO= T EigKep= 3.14D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 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= 84 84 84 84 84 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -361.123391971668 -361.199357206253 -0.075965234585 -361.252143617916 -0.052786411663 -360.880847483737 0.371296134180 -361.332256587472 -0.451409103736 -361.353727171181 -0.021470583709 -361.361621301250 -0.007894130069 -361.361891669961 -0.000270368712 -361.361906707303 -0.000015037341 -361.361909163386 -0.000002456084 -361.361990011998 -0.000080848611 -361.361990052801 -0.000000040803 -361.361990058968 -0.000000006167 -361.361990073019 -0.000000014051 -361.361990075740 -0.000000002721 -361.361990075850 -0.000000000111 -361.361990075871 -0.000000000021 -361.361990075870 0.000000000001 -361.361990076 18 3.601534793013e+02 -1.444861249314e+03 4.241224672754e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7322179. IVT= 40922 IEndB= 40922 NGot= 2818572288 MDV= 2812157132 LenX= 2812157132 LenY= 2812149635 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= 3570 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.93886401e-01 -1.36978112e-01 8.83537909e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 8 8 7 6 6 6 6 1 1 1 1 1 1 1 -0.020028069 0.019120476 0.018858740 -0.002949371 -0.030704410 -0.026774847 0.002196776 -0.014935751 0.015597579 -0.001401918 -0.003022574 0.000357000 -0.004186217 0.015524337 0.002593203 0.018072425 0.008664087 0.007279049 0.010338883 0.012512469 -0.016717075 -0.002485829 0.002204154 0.008094487 -0.000058431 0.003789208 0.001469123 0.001262637 -0.003718193 0.000635334 0.002447824 -0.004822642 0.001719279 0.005588888 -0.001718285 -0.004585792 -0.001472574 0.003341770 -0.002054996 -0.007325023 -0.006234646 -0.006471084 0.030704410 0.010783865 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -361.375471736928 -361.375731159665 -0.000259422737 -361.375726950172 0.000004209493 -361.375733296427 -0.000006346256 -361.375733391511 -0.000000095084 -361.375777264838 -0.000043873327 -361.375777243402 0.000000021436 -361.375777307497 -0.000000064094 -361.375777322948 -0.000000015451 -361.375777325436 -0.000000002487 -361.375777325586 -0.000000000150 -361.375777325591 -0.000000000005 -361.375777325595 -0.000000000004 -361.375777326 13 3.597102188380e+02 -1.434734356232e+03 4.192090632222e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7322179. IVT= 40922 IEndB= 40922 NGot= 2818572288 MDV= 2812157132 LenX= 2812157132 LenY= 2812149635 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= 3570 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 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 -18.824963 -18.781350 -13.993035 -10.053393 -9.947450 -9.927866 -9.866445 -1.031556 -0.950361 -0.828912 -0.715470 -0.646022 -0.574799 -0.509774 -0.467472 -0.459303 -0.433427 -0.427407 -0.390017 -0.364511 -0.354689 -0.349318 -0.319763 -0.289814 -0.280318 -0.249061 -0.163634 -0.064965 0.005668 0.029759 0.076478 0.108932 0.126654 0.132406 0.136041 0.159691 0.169145 0.182934 0.203347 0.228748 0.249044 0.267582 0.305512 0.326080 0.333816 0.349839 0.365892 0.386315 0.412276 0.418872 0.421742 0.457985 0.479345 0.521991 0.542758 0.558133 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80.071553 105.855106 105.843993 3.597102188380D+02 PT471.800S 2017-08-30T14:21:26.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O N C C C C H H H H H H H -0.394992 -0.203528 -0.651804 -0.644402 0.520647 0.188059 -0.751401 0.247148 0.277591 0.305273 0.296330 0.206957 0.224044 0.380079 0.00000 -9.92787 -9.86644 -1.03156 -0.95036 -0.82891 -0.71547 -0.64602 -0.57480 -0.50977 -0.46747 -0.45930 -0.43343 -0.42741 -0.39002 -0.36451 -0.35469 -0.34932 -0.31976 -0.28981 -0.28032 -0.24906 -0.16363 -0.06497 0.00567 0.02976 0.07648 0.10893 0.12665 0.13241 0.13604 0.15969 0.16914 0.18293 0.20335 0.22875 0.24904 0.26758 0.30551 0.32608 0.33382 0.34984 0.36589 0.38631 0.41228 0.41887 0.42174 0.45798 0.47934 0.52199 0.54276 0.55813 0.58956 0.62856 0.65896 0.68505 0.75504 0.78062 0.81990 0.86161 0.86477 0.91276 0.93849 0.97562 1.01247 1.06783 1.13983 1.15282 1.21231 1.26923 1.43570 1.55127 1.64550 22.31378 22.44627 22.61898 22.68921 31.49932 41.43240 41.50519 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 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 -18.82496 -18.78135 -13.99304 -10.05339 -9.94745 -9.92787 -9.86644 -1.03156 -0.95036 -0.82891 -0.71547 -0.64602 -0.57480 -0.50977 -0.46747 -0.45930 -0.43343 -0.42741 -0.39002 -0.36451 -0.35469 -0.34932 -0.31976 -0.28981 -0.28032 -0.24906 -0.16363 -0.06497 0.00567 0.02976 0.07648 0.10893 0.12665 0.13241 0.13604 0.15969 0.16914 0.18293 0.20335 0.22875 0.24904 0.26758 0.30551 0.32608 0.33382 0.34984 0.36589 0.38631 0.41228 0.41887 0.42174 0.45798 0.47934 0.52199 0.54276 0.55813 0.58956 0.62856 0.65896 0.68505 0.75504 0.78062 0.81990 0.86161 0.86477 0.91276 0.93849 0.97562 1.01247 1.06783 1.13983 1.15282 1.21231 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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 1.13239 0.85935 0.95817 0.88331 1.01691 1.19323 1.23051 0.23519 0.41670 0.47641 1.13253 0.85919 0.97462 0.85653 1.27240 1.05064 1.05546 0.45580 0.21793 0.38659 1.15907 0.83137 0.81530 0.76259 1.01073 0.97487 1.16134 0.24616 0.22538 0.48036 1.17420 0.81418 0.72896 0.68471 0.86011 0.90793 0.94094 0.08076 0.16586 0.22289 1.17450 0.81427 0.77025 0.26232 0.86590 0.82859 0.83125 -0.04459 -0.05857 0.08727 1.17473 0.81400 0.81532 0.23282 0.83377 0.86398 0.70947 0.08864 0.08569 0.15538 1.17428 0.81444 0.73434 0.57452 0.89683 0.90372 0.85963 0.23846 0.27773 0.27294 0.50111 0.23926 0.50797 0.23728 0.49701 0.20724 0.48343 0.17854 0.51121 0.27674 0.51317 0.26223 0.47188 0.14946 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O N C C C C H H H H H H H -0.402171 -0.261692 -0.667170 -0.580544 0.468815 0.226186 -0.746888 0.259630 0.254742 0.295746 0.338030 0.212046 0.224605 0.378664 0.00000 -3.00188705e-01 -7.60568078e-02 4.49370323e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7630 -0.1933 0.1142 0.7954 -35.2870 -42.9282 -43.6941 -3.1108 -0.0653 1.7017 5.3494 -2.2917 -3.0577 -3.1108 -0.0653 1.7017 -28.7661 4.7353 -13.5585 8.4630 -18.2150 -15.4694 -6.3226 2.5928 -8.2113 -4.6048 -548.2097 -246.5376 -126.7239 -35.6773 30.2798 -53.8309 33.9149 36.2512 44.7080 -165.0520 -143.0226 -62.7855 17.9467 14.9823 -9.8329 0 -361.3757773 4.722E-9 8.216E-5 3.9771451,-1.703844,-2.2733011,-2.3128218,-0.048559,1.265182 C01 [X(C4H7N1O2)] -0.3001887 -0.0760568 0.044937 @ 0.000103617 0.000071786 0.000014122 -0.000058059 -0.000180852 0.000051832 0.000091139 -0.000131060 0.000252070 -0.000199777 0.000012129 0.000014170 0.000087452 0.000126437 -0.000178345 0.000007468 0.000123142 -0.000060957 -0.000031521 -0.000063787 0.000053023 -0.000002442 -0.000008343 -0.000005124 0.000008431 0.000008265 0.000006570 -0.000060157 0.000012601 -0.000039597 0.000006391 0.000041072 -0.000091656 0.000024092 -0.000000519 -0.000014658 0.000011495 0.000003179 -0.000008241 0.000011872 -0.000014051 0.000006791 94.0483 AuxInfo=1/0/N:7,4,5,6,3,1,2/CRV:1.3,3.3,4.3,7.1/rA:14OO1NCC3C3C3HHHHHHH/rB:;;;s3s4;s1s2s4;s5;s4;s4;s3;s3;s7;s7;s1;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000151213 EM64L-G09RevD.01 30-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C4H7NO2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 94.0483 0 1 AuxInfo=1/0/N:7,4,5,6,3,1,2/CRV:1.3,3.3,4.3,7.1/rA:14OO1NCC3C3C3HHHHHHH/rB:;;;s3s4;s1s2s4;s5;s4;s4;s3;s3;s7;s7;s1;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10027.inp" -scrdir="/scratch/" chk=000151213-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 000151213 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 16 14 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 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 (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| 0.000277 0.000098 0.030200 0.010954 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.070832e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 294.4392981556 84 196 84 27 27 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 94.0483 AuxInfo=1/0/N:7,4,5,6,3,1,2/CRV:1.3,3.3,4.3,7.1/rA:14OO1NCC3C3C3HHHHHHH/rB:;;;s3s4;s1s2s4;s5;s4;s4;s3;s3;s7;s7;s1;/rC:;;;;;;;;;;;;;; 0.000000 2.315758 0.000000 4.277953 2.883729 0.000000 2.417324 2.479240 2.464887 0.000000 3.626961 3.070500 1.397752 1.531537 0.000000 1.395206 1.255646 2.965432 1.519590 2.556064 0.000000 4.482246 4.343495 2.454168 2.518220 1.369103 3.682698 0.000000 3.035935 2.846747 2.782892 1.109922 2.159674 2.122107 3.161036 0.000000 2.427458 3.329311 3.389688 1.098223 2.169820 2.150715 2.610948 1.787304 0.000000 5.199421 3.753566 1.017401 3.405882 2.090928 3.923282 2.688966 3.734592 4.236144 0.000000 3.972062 2.136356 1.021610 2.607365 2.091550 2.600647 3.336488 2.835158 3.656556 1.750683 0.000000 5.470973 5.086934 2.754649 3.531052 2.156412 4.600847 1.095214 4.102290 3.705467 2.565498 3.738418 0.000000 4.470569 4.865358 3.433746 2.731899 2.144943 3.969612 1.091390 3.387389 2.362765 3.770580 4.226264 1.868098 0.000000 0.996781 2.390152 4.832813 3.284823 4.391977 1.966542 5.318121 3.837528 3.414991 5.723519 4.358504 6.249907 5.382364 0.000000 C4H7NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 94.0483 AuxInfo=1/0/N:7,4,5,6,3,1,2/CRV:1.3,3.3,4.3,7.1/rA:14OO1NCC3C3C3HHHHHHH/rB:;;;s3s4;s1s2s4;s5;s4;s4;s3;s3;s7;s7;s1;/rC:;;;;;;;;;;;;;; 4.7868228 1.7815912 1.3897952 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= 1596 NPrTT= 8169 LenC2= 1558 LenP2D= 5916. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 84 RedAO= T EigKep= 3.14D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 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= 84 84 84 84 84 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -361.154454987346 -361.226033932488 -0.071578945142 -361.276916485255 -0.050882552767 -360.835798409810 0.441118075445 -361.337462870320 -0.501664460510 -361.370004412937 -0.032541542617 -361.375401742380 -0.005397329443 -361.375774545126 -0.000372802746 -361.375792492372 -0.000017947246 -361.375795076119 -0.000002583748 -361.375797317837 -0.000002241718 -361.375797371302 -0.000000053464 -361.375797372674 -0.000000001372 -361.375797390958 -0.000000018284 -361.375797396404 -0.000000005446 -361.375797396604 -0.000000000200 -361.375797396610 -0.000000000006 -361.375797396612 -0.000000000002 -361.375797397 18 3.597101000137e+02 -1.434734129874e+03 4.192089343082e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=7322151. IVT= 40894 IEndB= 40894 NGot= 939524096 MDV= 933108968 LenX= 933108968 LenY= 933101471 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= 3570 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= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 939523868 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=7305949. 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= 3570 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 3.42D-15 2.22D-09 XBig12= 1.15D+02 5.80D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 3.42D-15 2.22D-09 XBig12= 5.98D+01 2.58D+00. 42 vectors produced by pass 2 Test12= 3.42D-15 2.22D-09 XBig12= 1.24D-01 5.86D-02. 42 vectors produced by pass 3 Test12= 3.42D-15 2.22D-09 XBig12= 5.59D-05 9.29D-04. 23 vectors produced by pass 4 Test12= 3.42D-15 2.22D-09 XBig12= 3.23D-09 7.27D-06. 3 vectors produced by pass 5 Test12= 3.42D-15 2.22D-09 XBig12= 1.40D-13 5.13D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 194 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 57.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 69.456 6.065 65.432 3.067 1.930 36.165 104.452 18.756 140.460 8.582 8.700 55.596 (Enter /mnt/data/applications/G09/g09/l716.exe) PT194.700S 2017-08-30T14:22:27.000+02:00 -18.82496 -18.78136 -13.99303 -10.05340 -9.94746 -9.92787 -9.86646 -1.03156 -0.95036 -0.82891 -0.71547 -0.64603 -0.57480 -0.50978 -0.46747 -0.45930 -0.43343 -0.42741 -0.39002 -0.36451 -0.35469 -0.34932 -0.31977 -0.28982 -0.28032 -0.24906 -0.16364 -0.06497 0.00566 0.02976 0.07647 0.10893 0.12665 0.13240 0.13604 0.15968 0.16913 0.18294 0.20334 0.22873 0.24897 0.26748 0.30548 0.32606 0.33380 0.34984 0.36585 0.38633 0.41227 0.41890 0.42174 0.45798 0.47937 0.52197 0.54271 0.55812 0.58955 0.62856 0.65897 0.68502 0.75504 0.78056 0.81990 0.86161 0.86477 0.91276 0.93848 0.97562 1.01245 1.06783 1.13982 1.15282 1.21229 1.26921 1.43570 1.55127 1.64550 22.31377 22.44626 22.61897 22.68920 31.49932 41.43239 41.50519 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O N C C C C H H H H H H H -0.402151 -0.261648 -0.667115 -0.580545 0.468727 0.226095 -0.746821 0.259644 0.254747 0.295730 0.338029 0.212039 0.224605 0.378663 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 O O N C C C C -0.023488 -0.261648 -0.033356 -0.066154 0.468727 0.226095 -0.310177 0.00000 3.10371959e-01 3.83499138e-02 -4.99314443e-03 6.94558535e+01 6.06488504e+00 6.54321757e+01 3.06686530e+00 1.92963777e+00 3.61652285e+01 -6.7755 -0.0008 -0.0007 -0.0007 12.2001 15.7356 47.3819 80.1797 210.2362 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 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 47.1880 80.1416 210.2316 356.4738 377.7604 429.4268 452.1542 503.8609 528.5450 548.5650 637.7701 684.2266 694.4456 808.6984 861.3770 893.2942 940.1872 985.2978 1059.5424 1110.8402 1187.4898 1258.6748 1346.2818 1367.3773 1430.2925 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