Gaussian 09 GINC-KIMIK2111 CBGUSER 000151237 EM64L-G09RevD.01 30-Aug-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 76.05290000000001 0 1 AuxInfo=1/0/N:6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3/rA:14OCC3C3C3C3HHHHHHHH/rB:s1;s2;s3;s4;s5;s2;s2;s3;s4;s5;s1;s6;s6;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19907.inp" -scrdir="/scratch/" chk=000151237.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 000151237 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 12 12 12 12 12 1 1 1 1 1 1 1 1 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 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 (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 2 2 3 3 4 4 5 5 6 6 2 12 3 7 8 4 9 5 10 6 11 13 14 1.4208 0.9728 1.4943 1.0943 1.0944 1.3412 1.0878 1.4442 1.0872 1.3377 1.0868 1.0849 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 2 1 1 1 3 3 7 2 2 4 3 3 5 4 4 6 5 5 13 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 3 7 8 7 8 8 4 9 9 5 10 10 6 11 11 13 14 14 107.7998 108.757 108.0771 108.8116 112.3065 110.5579 108.2453 123.5753 116.5581 119.8647 123.1625 119.5446 117.2929 123.3362 117.9165 118.7473 120.2508 122.0467 117.7025 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 12 12 12 1 1 7 7 8 8 2 2 9 9 3 3 10 10 4 4 11 11 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 3 7 8 4 9 4 9 4 9 5 10 5 10 6 11 6 11 13 14 13 14 62.8495 -174.9755 -57.6452 120.1524 -60.3515 0.5797 -179.9242 -120.4371 59.059 179.7423 -0.2748 0.262 -179.755 179.9894 -0.0045 0.0061 -179.9878 179.9956 0.0055 -0.0106 179.9993 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 63 100 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= 1378 NPrTT= 6936 LenC2= 1339 LenP2D= 5086. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 76 RedAO= T EigKep= 2.71D-03 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 63 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00156 0.01059 0.01486 0.01690 0.02205 0.02278 0.02905 0.02925 0.03093 0.06263 0.06595 0.11239 0.14202 0.15485 0.16000 0.16005 0.16013 0.16026 0.16358 0.21978 0.22000 0.22447 0.22792 0.30590 0.34263 0.34517 0.35097 0.35168 0.35348 0.35372 0.35962 0.38254 0.40314 0.54224 0.57357 0.59912 RFO step: Lambda=-1.47311379D-07. 1 2 0.00067752 0.00000090 0.00000101 0.00000053 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 2.80749 1.87370 2.84901 2.08239 2.10034 2.58303 2.08312 2.76620 2.07971 2.57910 2.07961 2.06917 2.07324 1.89849 1.96801 1.81729 1.91007 1.93686 1.93180 1.89552 2.17449 2.03268 2.07590 2.16619 2.07731 2.03968 2.17031 2.03325 2.07962 2.12441 2.12014 2.03863 0.99099 3.09211 -1.16726 1.92043 -1.20462 -0.11064 3.04749 -2.21658 0.94155 -3.13325 0.01320 -0.00858 3.13788 -3.13114 0.01120 0.00568 -3.13516 -3.13897 0.00125 0.00186 -3.14110 -0.00019 0.00006 0.00000 0.00003 0.00004 -0.00001 0.00003 -0.00002 0.00003 -0.00002 0.00003 0.00000 0.00003 0.00000 0.00006 -0.00001 0.00000 -0.00001 -0.00005 0.00002 -0.00003 0.00003 0.00000 -0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00003 0.00002 -0.00002 0.00000 -0.00003 -0.00002 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00003 -0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00002 -0.00111 -0.00001 0.00024 0.00003 0.00014 -0.00006 0.00002 -0.00003 0.00001 -0.00004 0.00001 0.00000 0.00000 0.00010 0.00026 0.00010 0.00032 -0.00015 -0.00041 -0.00009 -0.00003 -0.00004 0.00007 0.00001 0.00000 -0.00001 -0.00001 0.00005 -0.00003 -0.00003 -0.00002 0.00005 -0.00099 -0.00097 -0.00088 0.00011 -0.00029 -0.00009 -0.00049 0.00041 0.00001 -0.00058 -0.00043 -0.00018 -0.00002 -0.00048 -0.00026 -0.00063 -0.00041 0.00039 0.00004 0.00016 -0.00019 0.00005 0.00008 -0.00004 0.00009 0.00006 0.00003 0.00008 0.00000 0.00008 0.00002 0.00007 0.00000 0.00007 0.00025 0.00027 0.00020 -0.00005 -0.00007 -0.00029 -0.00004 -0.00011 0.00016 -0.00005 -0.00004 -0.00003 0.00007 -0.00007 -0.00009 0.00016 0.00011 -0.00007 -0.00005 -0.00187 -0.00168 -0.00164 0.00098 0.00078 0.00060 0.00039 0.00089 0.00069 -0.00041 -0.00028 -0.00020 -0.00007 0.00007 0.00029 -0.00006 0.00016 0.00038 -0.00010 0.00016 -0.00032 -0.00106 0.00006 0.00020 0.00012 0.00019 -0.00003 0.00010 -0.00003 0.00009 -0.00002 0.00007 0.00000 0.00007 0.00035 0.00053 0.00031 0.00027 -0.00022 -0.00071 -0.00013 -0.00014 0.00012 0.00002 -0.00003 -0.00003 0.00006 -0.00009 -0.00004 0.00013 0.00008 -0.00009 0.00000 -0.00286 -0.00265 -0.00252 0.00109 0.00049 0.00051 -0.00009 0.00130 0.00070 -0.00100 -0.00071 -0.00038 -0.00009 -0.00041 0.00003 -0.00069 -0.00025 0.00077 -0.00007 0.00032 -0.00052 2.80643 1.87376 2.84921 2.08251 2.10053 2.58301 2.08322 2.76617 2.07980 2.57908 2.07969 2.06917 2.07331 1.89884 1.96854 1.81760 1.91034 1.93664 1.93109 1.89539 2.17436 2.03280 2.07593 2.16616 2.07728 2.03973 2.17022 2.03321 2.07975 2.12450 2.12006 2.03863 0.98813 3.08947 -1.16978 1.92152 -1.20413 -0.11014 3.04739 -2.21528 0.94225 -3.13425 0.01250 -0.00896 3.13779 -3.13155 0.01123 0.00499 -3.13542 -3.13820 0.00119 0.00218 3.14156 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000187 0.000034 0.002050 0.000678 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.754689e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 2 2 2 3 3 4 4 5 5 6 6 2 12 3 7 8 4 9 5 10 6 11 13 14 1.4857 0.9915 1.5076 1.102 1.1115 1.3669 1.1023 1.4638 1.1005 1.3648 1.1005 1.095 1.0971 -DE/DX = -0.0002|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 2 1 1 1 3 3 7 2 2 4 3 3 5 4 4 6 5 5 13 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 3 7 8 7 8 8 4 9 9 5 10 10 6 11 11 13 14 14 108.7755 112.7585 104.1231 109.439 110.9739 110.684 108.6054 124.5892 116.4638 118.9404 124.1137 119.0209 116.8648 124.3496 116.4968 119.1536 121.7199 121.4753 116.8048 -DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 12 12 12 1 1 7 7 8 8 2 2 9 9 3 3 10 10 4 4 11 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 3 7 8 4 9 4 9 4 9 5 10 5 10 6 11 6 11 13 14 13 56.7796 177.1651 -66.879 110.0326 -69.0198 -6.3395 174.6081 -127.0006 53.9469 -179.5222 0.7565 -0.4915 179.7872 -179.4013 0.6415 0.3255 -179.6317 -179.8497 0.0718 0.1065 -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 76.05290000000001 AuxInfo=1/0/N:6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3/rA:14OCC3C3C3C3HHHHHHHH/rB:s1;s2;s3;s4;s5;s2;s2;s3;s4;s5;s1;s6;s6;/rC:;;;;;;;;;;;;;; 0.000000 1.420756 0.000000 2.369994 1.494311 0.000000 3.438081 2.499713 1.341208 0.000000 4.653997 3.843135 2.450271 1.444238 0.000000 5.793438 4.948946 3.674931 2.449243 1.337726 0.000000 2.044735 1.094314 2.161445 2.653503 4.096717 4.987057 0.000000 2.053989 1.094352 2.139873 3.213226 4.464920 5.602157 1.773418 0.000000 2.720879 2.206808 1.087850 2.106019 2.686096 4.019705 3.111787 2.562152 0.000000 3.717838 2.720216 2.102113 1.087198 2.169745 2.682188 2.412513 3.480345 3.069319 0.000000 4.854546 4.184583 2.691636 2.176409 1.086822 2.090254 4.678993 4.696149 2.468184 3.117975 0.000000 0.972753 1.951860 2.549077 3.782957 4.821881 6.062495 2.844945 2.278825 2.488382 4.289683 4.803444 0.000000 6.703544 5.912329 4.553273 3.430373 2.104500 1.084933 6.030589 6.527150 4.711996 3.762420 2.407055 6.880785 0.000000 6.009945 5.111400 4.058186 2.722278 2.122962 1.084984 4.912411 5.806156 4.634692 2.499906 3.072634 6.434767 1.857074 0.000000 16.7075984 1.3271620 1.3049900 -9.89238 -0.94639 -0.74487 -0.68913 -0.61596 -0.53464 -0.50682 -0.45750 -0.43459 -0.41589 -0.37829 -0.35728 -0.33756 -0.31342 -0.29812 -0.27672 -0.21922 -0.20352 -0.06009 0.02760 0.05209 0.10374 0.10714 0.13372 0.13565 0.14455 0.16477 0.18484 0.19357 0.22200 0.24241 0.27206 0.28186 0.29219 0.30286 0.31794 0.33228 0.34097 0.35465 0.37930 0.40991 0.42368 0.43600 0.47483 0.51444 0.55296 0.59364 0.62214 0.64875 0.70029 0.76996 0.84281 0.85654 0.86057 0.92018 0.93216 0.96373 1.04708 1.09743 1.18480 1.20039 1.28522 1.33928 1.35866 1.61196 22.32466 22.47959 22.56883 22.69373 22.74916 41.47611 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 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 -18.75599 -9.94222 -9.90525 -9.90458 -9.90218 -9.89238 -0.94639 -0.74487 -0.68913 -0.61596 -0.53464 -0.50682 -0.45750 -0.43459 -0.41589 -0.37829 -0.35728 -0.33756 -0.31342 -0.29812 -0.27672 -0.21922 -0.20352 -0.06009 0.02760 0.05209 0.10374 0.10714 0.13372 0.13565 0.14455 0.16477 0.18484 0.19357 0.22200 0.24241 0.27206 0.28186 0.29219 0.30286 0.31794 0.33228 0.34097 0.35465 0.37930 0.40991 0.42368 0.43600 0.47483 0.51444 0.55296 0.59364 0.62214 0.64875 0.70029 0.76996 0.84281 0.85654 0.86057 0.92018 0.93216 0.96373 1.04708 1.09743 1.18480 1.20039 1.28522 1.33928 1.35866 1.61196 22.32466 22.47959 22.56883 22.69373 22.74916 41.47611 0.58056 0.00000 0.00000 0.00000 0.00001 0.00000 -0.12489 0.01694 -0.02651 0.02885 0.00038 0.00803 0.02322 0.00550 -0.00118 0.01242 -0.01295 -0.00922 -0.01249 -0.02483 0.03856 -0.00240 0.00088 -0.01272 0.01865 0.04300 -0.02207 0.00313 0.00401 0.02414 0.00805 -0.00454 -0.01334 -0.00472 -0.00837 -0.00278 0.00082 0.01425 0.00833 0.00907 -0.00467 -0.01216 0.00557 0.01466 -0.00775 0.01199 0.00160 -0.00085 0.00046 0.00207 -0.01243 -0.00442 -0.01261 0.00659 0.00871 0.00508 0.00113 0.01953 0.01303 -0.00506 -0.03012 0.04904 0.02057 0.00116 -0.01021 -0.02624 -0.01562 -0.00463 -0.00931 -0.13574 -0.00227 0.00258 -0.00300 -0.00069 0.00185 -1.73058 0.45930 0.00003 0.00000 -0.00001 0.00004 0.00000 -0.16602 0.02258 -0.03541 0.03861 0.00051 0.01074 0.03126 0.00730 -0.00163 0.01660 -0.01745 -0.01230 -0.01676 -0.03331 0.05171 -0.00307 0.00117 -0.01715 0.02505 0.05672 -0.02896 0.00340 0.00517 0.03179 0.00977 -0.00547 -0.01767 -0.00645 -0.01110 -0.00414 0.00112 0.02020 0.01126 0.01329 -0.00671 -0.01758 0.00796 0.02168 -0.01067 0.01649 0.00113 -0.00193 0.00041 0.00292 -0.01804 -0.00655 -0.01838 0.00783 0.01317 0.00825 0.00197 0.03198 0.01868 -0.00953 -0.04557 0.07362 0.03344 0.00219 -0.01665 -0.04270 -0.02559 -0.00716 -0.01583 -0.22890 0.00048 -0.00058 0.00077 0.00010 -0.00038 1.88325 0.00853 -0.00015 -0.00002 0.00004 -0.00037 -0.00003 0.47818 -0.06540 0.10365 -0.11450 -0.00135 -0.03133 -0.09491 -0.02087 0.00650 -0.04931 0.05374 0.03601 0.05008 0.09889 -0.15347 0.00597 -0.00249 0.05054 -0.07084 -0.13496 0.06620 0.01174 -0.01293 -0.07576 -0.00129 0.00288 0.04427 0.01998 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0.05153 -0.30131 0.41936 -0.63336 0.13600 -0.51691 0.82139 0.88557 -0.04861 0.02945 0.00331 -0.00108 0.00068 0.00595 0.00136 0.00013 -0.00004 0.00073 0.00199 0.00119 0.00117 0.00023 -0.01276 -0.00590 0.00171 -0.00156 0.07004 -0.02817 -0.08688 0.02112 0.04304 -0.09214 0.00610 0.14303 -0.01230 -0.01190 0.00560 -0.00048 0.00358 0.00752 0.01906 0.03916 0.66109 0.45322 -0.18047 -0.73931 -0.20314 -0.40147 -0.84105 0.87610 0.37969 -0.04772 0.33100 -0.20672 0.63347 0.69866 0.31621 0.83670 -0.56867 -2.25480 -0.00754 0.36667 0.07037 -3.62250 -0.61407 -0.71789 1.65725 -0.56990 -0.13742 -1.66391 -0.15831 -0.26668 -0.35294 0.75706 -0.65254 -0.03169 -0.27677 1.01335 -1.42420 1.07832 -0.62874 1.94128 -2.98038 -2.73865 0.27759 -0.11792 0.00069 0.03935 -0.03166 -0.03128 -0.01362 0.00018 0.00014 -0.00006 0.00002 -0.00018 -0.00004 0.13741 -0.02960 0.05907 -0.10863 0.09877 0.00492 0.17549 -0.07493 0.01638 -0.04467 -0.03809 0.00322 -0.04088 -0.07365 0.12425 -0.01531 -0.01453 -0.00252 0.03111 0.14121 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0.02540 -0.58462 -0.86707 0.63081 0.39688 -0.32969 -0.89209 0.41789 0.10372 0.63776 -0.68850 0.22674 0.40835 1.44618 -0.07046 -0.35712 1.37406 1.43679 0.39913 -2.60786 0.50535 -0.12456 -0.62229 0.27241 -0.52808 -0.07626 -0.19660 0.88435 0.09024 0.04659 1.07210 -1.47893 2.32923 0.74977 -0.94561 0.73591 2.37881 -0.33603 -0.03745 -0.03620 -0.08341 -0.10602 0.06027 0.00575 -0.00001 -0.00014 -0.00028 -0.00027 -0.00017 -0.00031 0.00019 0.03601 0.06196 0.05988 0.07995 -0.11568 -0.00853 0.10617 0.08270 -0.09794 -0.12301 -0.08362 0.15875 -0.02338 0.00494 0.00572 -0.00119 -0.00068 0.00125 0.00216 -0.05929 -0.01066 -0.00121 -0.05007 0.01411 -0.00563 0.09132 0.07840 -0.08402 0.09793 -0.03830 0.08835 0.04413 0.05494 -0.04613 0.02095 0.04219 -0.07287 -0.02478 0.01297 -0.01266 0.00623 0.00423 -0.14050 0.14335 0.01339 -0.05910 0.01130 0.00209 -0.03141 0.24135 -0.09281 0.09952 -0.23371 0.03865 -0.00233 -0.30002 0.30662 1.00559 -0.84152 0.02369 0.15518 0.60524 -0.01965 0.02651 0.00547 0.00240 0.00397 0.00435 0.00100 0.00012 0.00031 0.00014 0.00279 0.00033 0.00105 -0.00142 0.00214 0.01092 0.01792 0.04618 -0.06139 -0.02002 0.02016 0.05198 -0.04934 -0.05238 -0.07061 0.13828 -0.02458 0.00385 0.02421 -0.00655 -0.00447 0.00521 -0.03280 -0.62009 -0.24899 -0.40469 -0.36512 -0.30256 -0.02555 0.78639 0.65607 -0.99816 1.01652 -0.47015 1.04504 0.42647 0.39113 -0.44854 -0.09890 0.86864 -0.89687 -0.63330 -0.58051 -0.02808 0.24586 -1.51921 -1.64211 -0.18095 2.34782 -0.65035 0.07109 0.27088 -0.13524 -0.38452 0.53255 -0.40473 0.70990 -0.36204 -0.19406 0.63577 -0.43776 -2.45146 1.51018 0.35001 -0.74668 -2.63020 0.24720 -0.09087 0.02176 0.03326 -0.02002 -0.08681 -0.01000 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 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 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|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 1.13231 0.85953 0.94658 0.89123 1.23703 1.12823 1.09671 0.44775 0.34733 0.32538 1.17431 0.81423 0.74630 0.62254 0.84716 0.81376 0.97308 0.10995 0.07007 0.23786 1.17442 0.81411 0.76260 0.44511 0.92334 0.78448 0.89676 0.01483 0.24470 0.12741 1.17442 0.81405 0.76641 0.46245 0.92805 0.78317 0.90920 0.03185 0.21512 0.12229 1.17443 0.81413 0.76968 0.41325 0.92853 0.77765 0.91041 -0.00542 0.20496 0.09279 1.17441 0.81426 0.75666 0.58038 0.94248 0.77584 0.90945 0.15463 0.27372 0.21083 0.51941 0.25737 0.52156 0.28151 0.52135 0.25048 0.51974 0.24419 0.52083 0.25410 0.49915 0.16210 0.51772 0.26443 0.51776 0.25912 0.6434 0.7443 1.7240 1.9850 -38.5971 -38.8129 -33.2732 -2.3221 -5.7912 -4.3878 -1.7027 -1.9185 3.6212 -2.3221 -5.7912 -4.3878 19.4971 -1.5208 -0.2998 -6.0684 0.1798 17.2659 -1.8731 -0.6343 1.3351 2.3239 -1012.2472 -83.9564 -81.2351 -9.7923 -45.4683 8.2571 4.1504 3.1533 0.0412 -183.6048 -166.6611 -27.0265 -22.4791 -1.7128 3.5256 0 0 0 0 0 0 0 0 0 0 0 0 0 0 76.05290000000001 AuxInfo=1/0/N:6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3/rA:14OCC3C3C3C3HHHHHHHH/rB:s1;s2;s3;s4;s5;s2;s2;s3;s4;s5;s1;s6;s6;/rC:;;;;;;;;;;;;;; 0.000000 1.485660 0.000000 2.492605 1.507630 0.000000 3.517001 2.545790 1.366883 0.000000 4.776496 3.909167 2.501081 1.463808 0.000000 5.915314 5.047771 3.755458 2.501982 1.364803 0.000000 2.054368 1.101954 2.162540 2.682403 4.144588 5.069223 0.000000 2.131098 1.111450 2.166102 3.304195 4.568272 5.749967 1.797539 0.000000 2.916502 2.229196 1.102341 2.131144 2.732486 4.093872 3.127663 2.562470 0.000000 3.736453 2.770749 2.130520 1.100537 2.193142 2.735059 2.446692 3.597552 3.104648 0.000000 5.002031 4.231928 2.725365 2.188879 1.100484 2.130048 4.713038 4.761278 2.492499 3.143324 0.000000 0.991518 2.034339 2.662075 3.839165 4.912424 6.147946 2.885712 2.436455 2.690557 4.297312 4.919147 0.000000 6.855426 6.025987 4.651818 3.497497 2.152447 1.094957 6.125002 6.685563 4.806694 3.826182 2.476777 6.994601 0.000000 6.097202 5.213342 4.139049 2.777015 2.151731 1.097109 4.998937 5.969907 4.712111 2.553495 3.117223 6.490043 1.867090 0.000000 15.3543278 1.2646798 1.2584102 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= 75 75 75 75 75 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 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= 1378 NPrTT= 6936 LenC2= 1332 LenP2D= 5048. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 76 RedAO= T EigKep= 2.90D-03 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 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= 75 75 75 75 75 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -269.990346671784 -270.033179505812 -0.042832834028 -270.123426434580 -0.090246928768 -270.130471815690 -0.007045381110 -270.132292484137 -0.001820668447 -270.132717820699 -0.000425336562 -270.132726417776 -0.000008597077 -270.132777586055 -0.000051168279 -270.132777530947 0.000000055109 -270.132777662039 -0.000000131093 -270.132777668546 -0.000000006507 -270.132777669810 -0.000000001264 -270.132777669867 -0.000000000057 -270.132777669905 -0.000000000038 -270.132777669903 0.000000000002 -270.132777670 15 2.692194065831e+02 -1.052545823205e+03 3.019278272995e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=5217873. IVT= 36970 IEndB= 36970 NGot= 2818572288 MDV= 2814253118 LenX= 2814253118 LenY= 2814246901 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= 2926 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.53133722e-01 2.92833968e-01 6.78288176e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 8 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.025248115 -0.022094896 -0.019202050 0.013820037 0.012964925 0.006719739 -0.010516822 0.010397235 0.000724983 0.010223948 -0.000823533 -0.002825858 -0.010528318 -0.001363534 0.005380076 0.022171041 -0.000358344 -0.006106108 0.001005157 -0.000488209 -0.004943967 -0.002606018 0.012867329 0.005486817 -0.000451588 -0.003704702 0.008376321 0.000498585 0.003256547 -0.007638161 -0.002171970 -0.003213123 0.008205658 -0.005327391 -0.008913652 0.012579536 0.007897338 -0.001324328 0.000367657 0.001234117 0.002798286 -0.007124642 0.025248115 0.009456565 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -270.139806627601 -270.139884489336 -0.000077861735 -270.139882804045 0.000001685291 -270.139885195880 -0.000002391835 -270.139951905615 -0.000066709735 -270.139951538967 0.000000366648 -270.139951995981 -0.000000457014 -270.139952000228 -0.000000004246 -270.139952006239 -0.000000006011 -270.139952006345 -0.000000000106 -270.139952006345 0.000000000000 -270.139952006347 -0.000000000001 -270.139952006 12 2.687438525069e+02 -1.043156803124e+03 2.975402992343e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=5217873. IVT= 36970 IEndB= 36970 NGot= 2818572288 MDV= 2814253118 LenX= 2814253118 LenY= 2814246901 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= 2926 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 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 -18.757573 -9.947702 -9.914909 -9.914688 -9.911017 -9.901957 -0.919665 -0.739341 -0.685854 -0.614173 -0.532521 -0.504871 -0.445931 -0.427529 -0.408097 -0.373832 -0.357934 -0.334536 -0.314267 -0.295484 -0.277696 -0.218431 -0.205996 -0.070908 0.017548 0.053093 0.097049 0.105799 0.119939 0.131800 0.141351 0.146301 0.172143 0.184730 0.219754 0.243435 0.270297 0.274498 0.286598 0.294267 0.312034 0.319656 0.333742 0.344996 0.376688 0.402998 0.423145 0.428233 0.459844 0.485712 0.544949 0.575146 0.614914 0.656769 0.672233 0.758575 0.836784 0.849682 0.857694 0.911131 0.931768 0.955456 1.032105 1.082824 1.165483 1.186577 1.267827 1.323486 1.342659 1.594987 22.317261 22.471735 22.559672 22.671588 22.723710 41.465330 29.119430 15.959869 15.957425 15.955260 15.956227 15.956938 2.542095 1.555616 1.601230 1.625854 1.498238 1.142400 1.434634 1.189070 1.230207 1.238138 1.422274 1.314651 1.211649 1.234780 1.733601 2.135548 1.356792 1.407454 1.381510 1.326390 1.231141 1.123641 1.558297 1.263519 1.146673 1.315542 1.296023 1.403723 1.096008 1.214293 1.245509 1.129339 1.287731 1.409981 1.257783 1.725945 1.630330 1.402128 1.723575 1.839721 1.472622 1.617711 1.664125 2.719011 2.386618 2.215600 2.260030 2.532769 2.585165 2.665445 2.973160 2.955941 2.934753 3.000427 3.040306 2.616668 2.741810 2.613438 2.612866 2.594115 2.779155 2.754498 2.726051 4.707145 57.404966 57.398797 57.391982 57.398824 57.390457 105.853689 2.687438525069D+02 PT240.300S 2017-08-30T14:09:38.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O C C C C C H H H H H H H H -0.412075 -0.409266 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0.02847 -0.02100 0.10194 0.06162 -0.09535 0.08418 -0.05681 0.09100 0.04503 0.01805 -0.02286 0.03105 -0.02679 -0.07964 -0.01536 0.02791 -0.00876 0.00398 0.00524 0.13413 0.15000 0.04949 0.06978 0.00175 0.02071 -0.03829 0.26414 0.03765 -0.09101 -0.20804 -0.09917 0.06096 0.34668 -0.26458 0.93154 -0.94760 0.01760 0.23739 0.47438 -0.00750 0.02546 0.00508 0.00305 0.00392 0.00383 0.00085 0.00011 0.00041 0.00072 0.00256 0.00043 0.00120 -0.00079 0.00093 0.01147 0.01945 0.05274 -0.05528 -0.01594 0.03759 0.04127 -0.06710 -0.04919 -0.07841 0.13966 -0.02333 0.00751 0.01820 -0.00433 -0.00420 -0.00874 -0.02297 -0.54637 0.36802 -0.43893 -0.35022 -0.08786 -0.23556 0.92417 0.54682 -1.12111 0.71063 -0.64064 1.00514 0.34897 0.04435 -0.24722 -0.02490 -0.59187 -1.12439 -0.55218 -0.27475 -0.16269 0.12676 -1.39595 1.54251 -0.62034 1.94820 1.11591 -0.08397 0.45535 -0.14457 -0.54810 -0.33929 0.56317 0.47805 0.55055 -0.11346 -0.71528 0.38237 -2.28302 1.73343 0.41376 -1.17727 -2.16723 0.18643 -0.08762 0.02145 0.02420 -0.03197 -0.08993 -0.00856 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 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 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|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 1.13242 0.85945 0.95149 0.90957 1.22283 1.08719 1.10841 0.46813 0.33439 0.36143 1.17441 0.81425 0.74342 0.65013 0.83513 0.79196 0.96333 0.11583 0.08482 0.22180 1.17446 0.81417 0.76046 0.46746 0.90780 0.77422 0.89866 0.00831 0.25701 0.11631 1.17448 0.81408 0.76649 0.48229 0.91538 0.76549 0.90826 0.03132 0.22040 0.11134 1.17448 0.81417 0.76816 0.43917 0.91291 0.76519 0.91004 -0.00644 0.21507 0.08175 1.17446 0.81430 0.75666 0.59617 0.93129 0.76035 0.90942 0.15519 0.27738 0.19919 0.51563 0.26422 0.51284 0.29057 0.51486 0.26607 0.51360 0.25874 0.51466 0.26947 0.49012 0.17573 0.51265 0.27023 0.51229 0.27064 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O C C C C C H H H H H H H H -0.435306 -0.395081 -0.178849 -0.189527 -0.074503 -0.574400 0.220149 0.196582 0.219077 0.227659 0.215870 0.334150 0.217116 0.217064 0.00000 3.93762534e-01 1.91143265e-01 6.79964327e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0008 0.4858 1.7283 2.0554 -39.0554 -38.4931 -33.7926 -1.6682 -6.0168 -4.1859 -1.9417 -1.3794 3.3211 -1.6682 -6.0168 -4.1859 26.4788 -3.6262 -0.2780 -8.8122 -3.0211 17.2090 0.5530 -0.4921 1.4714 2.7904 -1056.8141 -85.8479 -85.5826 -1.8554 -49.8950 14.3869 0.6787 1.4228 -2.7883 -185.5582 -178.9709 -29.0192 -23.0175 -2.7964 2.9589 0 -270.139952 3.966E-9 5.641E-5 -1.4436085,-1.025527,2.4691355,-1.2402401,-4.4733696,-3.1120912 C01 [X(C5H8O1)] 0.3937625 0.1911433 0.6799643 @ 0.000071712 0.000211933 -0.000015893 -0.000104384 -0.000218767 -0.000059956 -0.000005263 0.000015590 0.000007442 0.000007729 -0.000013256 0.000010543 0.000025678 0.000045542 -0.000011498 -0.000016855 0.000022957 0.000052730 0.000018746 0.000003109 -0.000031922 0.000006934 0.000038580 0.000036415 0.000010815 -0.000031335 0.000023900 -0.000009217 0.000005057 -0.000031023 -0.000017690 -0.000015190 0.000021905 0.000017864 -0.000048464 0.000041750 0.000001565 -0.000016584 -0.000015264 -0.000007637 0.000000828 -0.000029129 76.05290000000001 AuxInfo=1/0/N:6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3/rA:14OCC3C3C3C3HHHHHHHH/rB:s1;s2;s3;s4;s5;s2;s2;s3;s4;s5;s1;s6;s6;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2107 CBGUSER 000151237 EM64L-G09RevD.01 30-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C5H8O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 76.05290000000001 0 1 AuxInfo=1/0/N:6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3/rA:14OCC3C3C3C3HHHHHHHH/rB:s1;s2;s3;s4;s5;s2;s2;s3;s4;s5;s1;s6;s6;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7428.inp" -scrdir="/scratch/" chk=000151237-Freq.chk nprocshared=8 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 000151237 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 12 12 12 12 12 1 1 1 1 1 1 1 1 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 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 (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| 0.000217 0.000055 0.017944 0.007478 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.014718e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 206.7327047317 76 176 76 23 23 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 76.05290000000001 AuxInfo=1/0/N:6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3/rA:14OCC3C3C3C3HHHHHHHH/rB:s1;s2;s3;s4;s5;s2;s2;s3;s4;s5;s1;s6;s6;/rC:;;;;;;;;;;;;;; 0.000000 1.485660 0.000000 2.492605 1.507630 0.000000 3.517000 2.545790 1.366883 0.000000 4.776496 3.909167 2.501081 1.463808 0.000000 5.915314 5.047771 3.755458 2.501981 1.364802 0.000000 2.054368 1.101955 2.162541 2.682403 4.144589 5.069223 0.000000 2.131098 1.111450 2.166102 3.304195 4.568272 5.749966 1.797539 0.000000 2.916502 2.229196 1.102340 2.131143 2.732485 4.093871 3.127663 2.562470 0.000000 3.736453 2.770749 2.130520 1.100537 2.193142 2.735059 2.446692 3.597553 3.104648 0.000000 5.002031 4.231927 2.725364 2.188879 1.100484 2.130047 4.713038 4.761278 2.492498 3.143324 0.000000 0.991518 2.034339 2.662075 3.839165 4.912424 6.147946 2.885713 2.436455 2.690557 4.297313 4.919147 0.000000 6.855426 6.025987 4.651818 3.497497 2.152447 1.094957 6.125003 6.685563 4.806693 3.826182 2.476777 6.994601 0.000000 6.097202 5.213342 4.139049 2.777015 2.151731 1.097109 4.998937 5.969907 4.712111 2.553495 3.117223 6.490043 1.867089 0.000000 C5H8O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 76.05290000000001 AuxInfo=1/0/N:6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3/rA:14OCC3C3C3C3HHHHHHHH/rB:s1;s2;s3;s4;s5;s2;s2;s3;s4;s5;s1;s6;s6;/rC:;;;;;;;;;;;;;; 15.3543321 1.2646799 1.2584103 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= 1378 NPrTT= 6936 LenC2= 1332 LenP2D= 5048. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 76 RedAO= T EigKep= 2.90D-03 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 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= 75 75 75 75 75 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -270.011953587594 -270.046528624546 -0.034575036952 -270.128413132621 -0.081884508075 -270.136329977533 -0.007916844912 -270.139150652708 -0.002820675174 -270.139854257056 -0.000703604348 -270.139870486381 -0.000016229325 -270.139871103342 -0.000000616961 -270.139932114082 -0.000061010741 -270.139932053724 0.000000060359 -270.139932161946 -0.000000108223 -270.139932165170 -0.000000003224 -270.139932165611 -0.000000000441 -270.139932165611 0.000000000000 -270.139932165616 -0.000000000005 -270.139932166 15 2.687439926151e+02 -1.043157135991e+03 2.975405064790e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=5218001. IVT= 37098 IEndB= 37098 NGot= 2818572288 MDV= 2814252990 LenX= 2814252990 LenY= 2814246773 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= 2926 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= 2818572068 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=5195755. 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= 2926 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= 2.71D-15 2.22D-09 XBig12= 3.37D+02 1.73D+01. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 2.71D-15 2.22D-09 XBig12= 6.74D+01 1.65D+00. 42 vectors produced by pass 2 Test12= 2.71D-15 2.22D-09 XBig12= 3.72D-01 1.17D-01. 42 vectors produced by pass 3 Test12= 2.71D-15 2.22D-09 XBig12= 3.87D-05 1.06D-03. 17 vectors produced by pass 4 Test12= 2.71D-15 2.22D-09 XBig12= 3.06D-09 9.76D-06. 1 vectors produced by pass 5 Test12= 2.71D-15 2.22D-09 XBig12= 1.43D-13 6.46D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 186 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 65.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 110.599 10.028 51.450 7.356 2.281 33.692 225.204 39.386 89.213 20.640 8.848 51.247 (Enter /mnt/data/applications/G09/g09/l716.exe) PT120.200S 2017-08-30T14:10:12.000+02:00 -18.75758 -9.94770 -9.91490 -9.91467 -9.91100 -9.90195 -0.91967 -0.73933 -0.68585 -0.61417 -0.53252 -0.50487 -0.44593 -0.42752 -0.40809 -0.37383 -0.35793 -0.33453 -0.31426 -0.29548 -0.27769 -0.21843 -0.20599 -0.07090 0.01757 0.05310 0.09706 0.10580 0.11994 0.13181 0.14136 0.14631 0.17216 0.18474 0.21976 0.24343 0.27036 0.27452 0.28662 0.29429 0.31206 0.31969 0.33379 0.34502 0.37675 0.40300 0.42321 0.42827 0.45981 0.48572 0.54496 0.57517 0.61488 0.65677 0.67229 0.75858 0.83680 0.84969 0.85770 0.91114 0.93177 0.95547 1.03210 1.08283 1.16550 1.18659 1.26782 1.32353 1.34275 1.59498 22.31727 22.47175 22.55968 22.67160 22.72372 41.46532 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O C C C C C H H H H H H H H -0.435296 -0.395077 -0.178810 -0.189474 -0.074457 -0.574432 0.220148 0.196569 0.219045 0.227616 0.215837 0.334149 0.217130 0.217054 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 O C C C C C -0.101147 0.021640 0.040235 0.038142 0.141379 -0.140248 0.00000 -3.86777078e-01 5.29004263e-01 4.73772104e-01 1.10599293e+02 1.00283953e+01 5.14499166e+01 7.35612680e+00 2.28055736e+00 3.36918230e+01 -26.2809 -5.2268 -0.0011 -0.0011 0.0003 6.3081 62.4575 149.7899 179.3920 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 62.2922 149.7545 179.3906 196.6306 255.0194 388.3933 435.0010 506.3514 653.4661 853.4189 901.6130 929.1681 937.9602 962.0880 977.8373 1018.0592 1067.3597 1138.0418 1209.2533 1268.6497 1281.8095 1289.0478 1315.2131 1370.7365 1431.3496 1464.3935 1615.3558 1666.2735 2952.2180 3070.0957 3084.4467 3089.5609 3096.6236 3102.1600 3205.8670 3555.7942 3.0761 2.5575 2.2487 2.1649 1.2965 3.3085 2.3094 2.6948 1.5025 1.8664 2.4233 2.0996 1.3186 1.2809 1.4998 1.1067 2.2257 1.5039 1.6898 1.2592 1.3905 1.2327 1.2734 1.1852 1.2496 1.0972 4.1797 5.6799 1.0687 1.0901 1.0850 1.0897 1.0753 1.0875 1.1145 1.0664 0.0070 0.0338 0.0426 0.0493 0.0497 0.2940 0.2575 0.4071 0.3780 0.8009 1.1606 1.0680 0.6835 0.6986 0.8449 0.6758 1.4939 1.1476 1.4559 1.1941 1.3461 1.2069 1.2978 1.3120 1.5084 1.3863 6.4259 9.2915 5.4877 6.0539 6.0818 6.1284 6.0749 6.1661 6.7488 7.9443 1.8117 1.1261 15.8625 24.6046 158.7543 7.5262 5.3491 11.1513 4.7751 4.5566 74.3261 68.2047 12.8082 66.0950 0.2086 71.0527 6.2489 61.4483 5.2054 0.3099 5.8312 2.3602 5.0216 31.6456 2.9713 6.3904 18.4296 0.1238 80.1500 1.7068 6.6849 5.9516 41.1139 26.2164 23.7047 10.8572 8 6 6 6 6 6 1 1 1 1 1 1 1 1 0.17 0.10 0.14 -0.04 -0.07 -0.07 -0.01 -0.04 -0.20 -0.05 -0.03 -0.05 -0.03 0.01 -0.07 -0.09 0.02 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