Gaussian 09 GINC-KIMIK2075 CBGUSER 000193184 EM64L-G09RevD.01 22-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 171.05960319999997 0 1 AuxInfo=1/0/N:12,11,10,9,8,7,1,6,5,4,3,2/rA:25FOOOOOCCCCCCHHHHHHHHHHHHH/rB:;;;;;s2;s3s7;s4s7;s1s8;s5s9;s6s10;s7;s8;s9;s10;s11;s11;s12;s12;s2;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25463.inp" -scrdir="/scratch/" chk=000193184.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000193184 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 19 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 10 7 21 8 22 9 23 11 24 12 25 8 9 13 10 14 11 15 12 16 17 18 19 20 1.3733 1.4433 0.9831 1.4202 0.996 1.4318 0.9931 1.4327 0.9816 1.4256 0.9939 1.5463 1.5474 1.1092 1.5436 1.1269 1.5401 1.1146 1.5437 1.1191 1.1066 1.1054 1.1038 1.1098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 7 8 9 11 12 2 2 2 8 8 9 3 3 3 7 7 10 4 4 4 7 7 11 1 1 1 8 8 12 5 5 5 9 9 17 6 6 6 10 10 19 2 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 21 22 23 24 25 8 9 13 9 13 13 7 10 14 10 14 14 7 11 15 11 15 15 8 12 16 12 16 16 9 17 18 17 18 18 10 19 20 19 20 20 110.1966 110.4307 109.1516 110.8379 110.7602 107.8447 103.1824 109.5881 111.3403 113.0027 111.3534 110.3123 109.5924 103.0038 114.5263 110.9583 107.7981 109.1545 103.7031 108.5768 112.3372 110.4229 112.3419 110.167 107.692 106.2842 112.2901 108.9203 111.3102 109.9256 103.8479 110.8833 112.4892 110.7492 108.7557 109.7963 110.3082 103.1494 112.8353 111.3024 109.0203 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 2 2 2 9 9 9 13 13 13 2 2 2 8 8 8 13 13 13 3 3 3 7 7 7 14 14 14 4 4 4 7 7 7 15 15 15 1 1 1 8 8 8 16 16 16 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 9 13 7 10 14 7 11 15 9 17 18 10 19 20 3 10 14 3 10 14 3 10 14 4 11 15 4 11 15 4 11 15 1 12 16 1 12 16 1 12 16 5 17 18 5 17 18 5 17 18 6 19 20 6 19 20 6 19 20 92.0073 -150.0851 -31.3804 -36.9937 89.9902 -155.4787 -49.1393 -169.0608 71.2876 78.234 -161.2083 -44.5612 75.4244 -49.5356 -165.8513 29.3766 -94.8121 142.8745 -83.1423 152.669 30.3556 150.6614 26.4727 -95.8407 51.7119 166.1581 -67.5761 167.1421 -78.4118 47.854 -65.7579 48.6883 174.9541 -78.3774 161.5928 37.8329 46.1932 -73.8366 162.4036 170.2079 50.1781 -73.5818 -174.6354 70.1751 -51.7612 67.6341 -47.5554 -169.4917 -57.5877 -172.7771 65.2865 -178.1838 -54.6926 68.2464 -56.7268 66.7644 -170.2966 65.6896 -170.8192 -47.8802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 135 150 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 25 25 25 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= 4851 NPrTT= 24601 LenC2= 4624 LenP2D= 16045. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 2.59D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00174 0.00304 0.00476 0.00512 0.00929 0.01021 0.01172 0.01332 0.01880 0.02666 0.03660 0.04131 0.04581 0.04813 0.04982 0.05156 0.05434 0.05501 0.05863 0.06146 0.06359 0.07274 0.07300 0.07544 0.08151 0.09884 0.11662 0.11810 0.13746 0.14339 0.15339 0.16048 0.16112 0.16176 0.16432 0.16769 0.17351 0.18192 0.19364 0.21500 0.22003 0.23785 0.26183 0.26742 0.28554 0.28935 0.29512 0.31052 0.31251 0.31719 0.32135 0.32631 0.32752 0.32997 0.33092 0.33255 0.35119 0.38642 0.39703 0.40951 0.41920 0.43045 0.45856 0.48598 0.49051 0.50219 0.51033 0.51152 1.13130 RFO step: Lambda=-2.13639852D-07. 1 2 0.00102338 0.00000094 0.00000079 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 2.83238 2.80433 1.87631 2.76102 1.88435 2.76423 1.88312 2.80013 1.86612 2.75406 1.89820 2.93730 2.92003 2.09331 2.89477 2.08094 2.91811 2.10088 2.93070 2.08443 2.08200 2.08826 2.09995 2.08133 1.88144 1.85771 1.85204 1.93136 1.93699 1.89569 1.85789 1.89891 1.96620 1.93808 1.90433 1.92052 1.96479 1.83474 1.94587 1.92329 1.87064 1.92964 1.81920 1.92366 1.94341 1.90337 1.94373 1.88136 1.85506 1.83753 1.98808 1.91616 1.97584 1.97577 1.84438 1.93064 1.90307 1.91341 1.89372 1.95868 1.96375 1.84863 1.89748 1.90938 1.88357 1.30006 -2.86167 -0.81164 -0.58809 1.59400 -2.65866 -0.58790 -2.67799 1.51774 1.52066 -2.68090 -0.63466 1.32539 -0.82134 -2.87531 0.65942 -1.53347 2.67476 -1.39430 2.69600 0.62104 2.74683 0.55394 -1.52102 0.66512 2.67879 -1.45258 2.74102 -1.52850 0.62332 -1.38131 0.63236 2.78418 -1.33485 2.89451 0.65803 0.83332 -1.22051 2.82620 2.93940 0.88557 -1.35091 3.06681 1.01926 -1.05161 0.98605 -1.06150 -3.13237 -1.14255 3.09309 1.02221 -2.89513 -0.71150 1.34152 -0.82620 1.35742 -2.87274 1.37936 -2.72020 -0.66718 0.00006 0.00004 -0.00003 -0.00005 -0.00004 0.00004 -0.00003 -0.00004 -0.00002 0.00003 -0.00010 -0.00004 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00005 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00003 0.00001 -0.00004 0.00001 -0.00006 -0.00002 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00004 -0.00002 0.00002 0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00005 -0.00002 -0.00011 0.00003 0.00005 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00013 0.00005 0.00004 0.00000 0.00007 -0.00001 0.00000 0.00000 0.00002 0.00004 0.00000 0.00004 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00002 -0.00002 0.00004 0.00001 0.00001 0.00002 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00003 0.00001 0.00001 0.00002 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00004 0.00001 0.00002 0.00001 -0.00002 0.00000 0.00000 -0.00003 -0.00001 0.00004 0.00001 -0.00002 0.00004 0.00003 -0.00002 0.00000 0.00005 -0.00003 -0.00009 0.00001 0.00000 0.00008 0.00000 -0.00008 0.00003 -0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00004 0.00010 -0.00005 0.00000 0.00011 -0.00005 -0.00015 -0.00003 0.00008 0.00003 -0.00001 0.00009 0.00001 -0.00005 -0.00003 0.00000 0.00001 0.00007 -0.00002 -0.00001 -0.00004 0.00014 0.00001 -0.00007 0.00011 -0.00002 -0.00009 -0.00004 0.00002 0.00002 -0.00006 0.00005 0.00001 0.00000 0.00001 -0.00001 0.00005 -0.00002 -0.00002 -0.00007 0.00005 0.00002 -0.00031 -0.00038 -0.00026 -0.00039 -0.00042 -0.00039 0.00050 0.00036 0.00047 0.00136 0.00136 0.00138 -0.00069 -0.00062 -0.00061 -0.00014 -0.00008 -0.00017 -0.00001 0.00004 -0.00004 -0.00014 -0.00008 -0.00017 0.00028 0.00034 0.00035 0.00009 0.00014 0.00016 0.00017 0.00022 0.00023 0.00029 0.00026 0.00025 0.00027 0.00023 0.00023 0.00032 0.00028 0.00028 -0.00042 -0.00044 -0.00044 -0.00046 -0.00048 -0.00048 -0.00051 -0.00054 -0.00054 0.00009 0.00004 0.00005 0.00019 0.00015 0.00015 0.00019 0.00015 0.00015 0.00012 0.00015 -0.00009 -0.00003 -0.00004 0.00015 -0.00004 -0.00009 -0.00006 0.00012 -0.00018 -0.00011 -0.00008 -0.00004 -0.00004 -0.00003 0.00000 0.00001 -0.00007 -0.00002 0.00005 -0.00003 -0.00002 -0.00002 -0.00013 0.00010 -0.00018 0.00020 0.00008 -0.00023 0.00007 -0.00002 0.00011 -0.00005 0.00012 -0.00013 -0.00011 0.00031 -0.00016 -0.00013 0.00025 -0.00002 -0.00027 0.00005 0.00003 0.00008 0.00012 -0.00012 0.00019 0.00000 -0.00030 0.00009 0.00014 -0.00004 0.00022 -0.00001 -0.00009 -0.00008 0.00000 -0.00037 0.00010 0.00020 -0.00013 0.00028 -0.00003 0.00065 0.00069 0.00086 0.00134 0.00095 0.00138 -0.00118 -0.00105 -0.00106 0.00264 0.00265 0.00278 0.00056 0.00094 0.00081 0.00016 0.00052 0.00039 0.00016 0.00052 0.00039 -0.00004 0.00031 0.00019 0.00088 0.00056 0.00078 0.00071 0.00038 0.00061 0.00081 0.00048 0.00071 0.00084 0.00086 0.00083 0.00046 0.00048 0.00045 0.00037 0.00039 0.00035 -0.00106 -0.00125 -0.00116 -0.00089 -0.00108 -0.00099 -0.00110 -0.00129 -0.00120 -0.00032 -0.00056 -0.00051 -0.00051 -0.00075 -0.00070 -0.00051 -0.00075 -0.00071 0.00016 0.00016 -0.00011 0.00001 -0.00001 0.00013 -0.00004 -0.00004 -0.00009 0.00003 -0.00017 -0.00012 0.00000 -0.00004 -0.00012 0.00000 -0.00002 -0.00002 -0.00006 -0.00002 0.00004 -0.00003 -0.00003 0.00001 -0.00003 0.00005 -0.00018 0.00031 0.00002 -0.00038 0.00004 0.00005 0.00014 -0.00006 0.00021 -0.00011 -0.00016 0.00028 -0.00017 -0.00012 0.00032 -0.00004 -0.00029 0.00001 0.00017 0.00009 0.00005 -0.00001 0.00018 -0.00009 -0.00034 0.00011 0.00016 -0.00010 0.00027 0.00000 -0.00009 -0.00006 0.00000 -0.00032 0.00008 0.00018 -0.00021 0.00032 -0.00001 0.00034 0.00031 0.00060 0.00095 0.00053 0.00099 -0.00068 -0.00069 -0.00059 0.00400 0.00401 0.00416 -0.00013 0.00033 0.00019 0.00002 0.00044 0.00023 0.00014 0.00056 0.00035 -0.00019 0.00023 0.00002 0.00117 0.00089 0.00113 0.00080 0.00052 0.00076 0.00098 0.00070 0.00094 0.00113 0.00112 0.00108 0.00073 0.00072 0.00068 0.00069 0.00067 0.00064 -0.00148 -0.00170 -0.00160 -0.00134 -0.00156 -0.00147 -0.00161 -0.00183 -0.00173 -0.00023 -0.00051 -0.00047 -0.00032 -0.00060 -0.00055 -0.00032 -0.00060 -0.00055 2.83254 2.80449 1.87620 2.76103 1.88434 2.76436 1.88308 2.80010 1.86603 2.75408 1.89803 2.93718 2.92003 2.09326 2.89464 2.08094 2.91809 2.10086 2.93064 2.08441 2.08203 2.08824 2.09992 2.08134 1.88141 1.85776 1.85186 1.93167 1.93701 1.89530 1.85793 1.89896 1.96634 1.93803 1.90454 1.92041 1.96463 1.83502 1.94571 1.92317 1.87096 1.92960 1.81891 1.92367 1.94358 1.90345 1.94379 1.88135 1.85524 1.83744 1.98774 1.91627 1.97600 1.97568 1.84465 1.93063 1.90298 1.91334 1.89371 1.95836 1.96383 1.84881 1.89727 1.90970 1.88356 1.30040 -2.86136 -0.81104 -0.58714 1.59452 -2.65767 -0.58858 -2.67868 1.51715 1.52465 -2.67689 -0.63051 1.32526 -0.82101 -2.87512 0.65944 -1.53303 2.67499 -1.39416 2.69656 0.62139 2.74664 0.55417 -1.52100 0.66629 2.67968 -1.45145 2.74182 -1.52798 0.62408 -1.38033 0.63306 2.78512 -1.33371 2.89563 0.65911 0.83405 -1.21979 2.82688 2.94009 0.88624 -1.35027 3.06533 1.01757 -1.05321 0.98471 -1.06306 -3.13384 -1.14416 3.09126 1.02048 -2.89536 -0.71202 1.34106 -0.82652 1.35682 -2.87329 1.37904 -2.72080 -0.66773 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000131 0.000029 0.003900 0.001024 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.255871e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 10 7 21 8 22 9 23 11 24 12 25 8 9 13 10 14 11 15 12 16 17 18 19 20 1.4988 1.484 0.9929 1.4611 0.9972 1.4628 0.9965 1.4818 0.9875 1.4574 1.0045 1.5544 1.5452 1.1077 1.5318 1.1012 1.5442 1.1117 1.5509 1.103 1.1017 1.1051 1.1112 1.1014 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 7 8 9 11 12 2 2 2 8 8 9 3 3 3 7 7 10 4 4 4 7 7 11 1 1 1 8 8 12 5 5 5 9 9 17 6 6 6 10 10 19 2 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 21 22 23 24 25 8 9 13 9 13 13 7 10 14 10 14 14 7 11 15 11 15 15 8 12 16 12 16 16 9 17 18 17 18 18 10 19 20 19 20 20 107.7986 106.4388 106.1142 110.6587 110.9814 108.615 106.4494 108.7993 112.6551 111.0439 109.11 110.0377 112.5742 105.1226 111.4903 110.1962 107.18 110.5603 104.2322 110.2174 111.3491 109.0548 111.3678 107.7939 106.2871 105.2825 113.9086 109.7878 113.2073 113.2035 105.6753 110.6175 109.0379 109.6301 108.502 112.2242 112.5146 105.9187 108.7174 109.3995 107.9209 -DE/DX = 0.0|-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|-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 = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 2 2 2 9 9 9 13 13 13 2 2 2 8 8 8 13 13 13 3 3 3 7 7 7 14 14 14 4 4 4 7 7 7 15 15 15 1 1 1 8 8 8 16 16 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 8 9 13 7 10 14 7 11 15 9 17 18 10 19 20 3 10 14 3 10 14 3 10 14 4 11 15 4 11 15 4 11 15 1 12 16 1 12 16 1 12 16 5 17 18 5 17 18 5 17 18 6 19 20 6 19 20 6 19 74.4882 -163.9619 -46.5038 -33.6952 91.3294 -152.33 -33.6843 -153.4374 86.9602 87.1272 -153.6041 -36.3635 75.9392 -47.0592 -164.7433 37.782 -87.8613 153.2527 -79.8876 154.4692 35.5831 157.3815 31.7383 -87.1478 38.1086 153.4831 -83.2266 157.0486 -87.5768 35.7134 -79.1431 36.2314 159.5217 -76.4811 165.8431 37.7026 47.7458 -69.93 161.9295 168.4152 50.7394 -77.4012 175.7153 58.3995 -60.2527 56.4965 -60.8193 -179.4715 -65.4635 177.2207 58.5685 -165.8784 -40.7661 76.8636 -47.338 77.7744 -164.5959 79.0314 -155.8563 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 171.05960319999997 AuxInfo=1/0/N:12,11,10,9,8,7,1,6,5,4,3,2/rA:25FOOOOOCCCCCCHHHHHHHHHHHHH/rB:;;;;;s2;s3s7;s4s7;s1s8;s5s9;s6s10;s7;s8;s9;s10;s11;s11;s12;s12;s2;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.103946 0.000000 2.995559 2.574984 0.000000 5.201540 2.637026 4.311995 0.000000 5.013846 4.362048 3.957698 3.617383 0.000000 3.604388 5.063432 4.080708 5.699419 3.114144 0.000000 2.863565 1.443273 2.435702 2.428648 3.039984 3.793163 0.000000 2.393792 2.416992 1.420193 3.789178 2.999131 2.925660 1.546298 0.000000 4.386735 2.344358 3.188300 1.431802 2.434860 4.462868 1.547375 2.554769 0.000000 1.373299 3.331153 2.422768 5.011548 3.967890 2.430225 2.599096 1.543586 3.899853 0.000000 5.083130 3.735252 4.196961 2.338107 1.432703 4.040758 2.564714 3.247258 1.540110 4.356455 0.000000 2.357423 4.328065 3.774209 5.419577 3.774802 1.425607 3.252512 2.563832 4.343943 1.543692 4.282962 0.000000 2.758318 2.094424 3.361757 2.758717 3.327122 3.661195 1.109151 2.227481 2.207813 2.704546 2.754576 2.917387 0.000000 3.334027 3.319685 2.001774 4.029338 2.175050 2.478794 2.215290 1.126902 2.622914 2.171625 2.861950 2.710532 2.836587 0.000000 4.828732 2.660473 2.877717 2.075835 2.720482 4.888428 2.200054 2.718727 1.114563 4.237588 2.217932 4.910294 3.127947 2.652302 0.000000 2.000033 4.101542 2.520047 5.914551 4.590196 2.766809 3.526015 2.180644 4.720818 1.119075 5.190107 2.211544 3.791036 2.587739 4.849969 0.000000 4.964881 3.995705 4.751041 2.705103 2.009024 3.887565 2.762029 3.579004 2.213677 4.366179 1.106616 3.988836 2.488087 3.337441 3.146061 5.318359 0.000000 6.159797 4.502727 5.048347 2.525974 2.098460 5.018540 3.517920 4.256060 2.190897 5.442629 1.105372 5.365473 3.742389 3.806555 2.605403 6.240429 1.798072 0.000000 2.630098 4.155615 4.257296 4.942928 3.728261 2.083996 3.041553 2.910215 4.079857 2.218989 3.921620 1.103807 2.363722 3.144198 4.859325 3.142338 3.383156 4.980084 0.000000 2.714324 5.227901 4.578911 6.484379 4.802205 1.995930 4.280980 3.526015 5.443317 2.204377 5.367559 1.109760 3.881182 3.700387 5.995772 2.499846 5.005976 6.439412 1.802330 0.000000 2.709748 0.983076 3.099073 3.335927 5.046959 5.278251 2.007278 2.864395 3.176689 3.335473 4.432333 4.307190 2.222380 3.897269 3.620752 4.129004 4.489794 5.258220 4.071404 5.068528 0.000000 2.982526 2.037728 0.996012 4.181976 4.626171 4.834772 2.474552 1.999135 3.333263 2.865110 4.589450 4.295343 3.386724 2.833339 3.068734 3.072206 5.093473 5.404858 4.635015 5.067858 2.470812 0.000000 5.056834 2.155592 4.205164 0.993148 4.388278 6.164572 2.520757 3.905976 1.992341 5.082292 3.221861 5.704501 2.930732 4.373760 2.413268 5.949954 3.555769 3.495542 5.268628 6.724433 2.791037 3.849749 0.000000 5.624244 4.766960 4.052363 3.960813 0.981594 3.733224 3.593600 3.397809 2.778027 4.515483 2.004171 4.509961 4.092883 2.453481 2.673056 4.975712 2.837518 2.300579 4.605711 5.513530 5.555940 4.772483 4.705390 0.000000 3.948200 4.742530 3.918858 4.981271 2.136371 0.993896 3.365525 2.707599 3.732370 2.754496 3.132283 2.006152 3.320237 2.032931 4.161007 3.257480 3.068399 4.063717 2.314420 2.846337 5.108328 4.686369 5.549806 2.802125 0.000000 1.0748330 0.7348001 0.5344010 -18.75069 -9.97549 -9.97245 -9.96552 -9.96473 -9.95466 -9.94661 -1.11620 -0.98941 -0.97202 -0.94373 -0.93531 -0.93255 -0.72768 -0.69237 -0.65310 -0.60915 -0.56695 -0.54451 -0.51382 -0.49414 -0.48243 -0.46582 -0.45430 -0.45269 -0.43377 -0.42154 -0.40869 -0.39787 -0.38136 -0.36944 -0.36678 -0.32994 -0.31817 -0.30866 -0.30500 -0.29131 -0.27678 -0.26791 -0.26589 -0.25026 -0.23353 -0.22253 -0.20688 -0.00681 0.01641 0.04336 0.05928 0.06883 0.08779 0.09742 0.10263 0.11020 0.11755 0.12347 0.13587 0.14315 0.15617 0.16038 0.17190 0.18460 0.19953 0.20837 0.21274 0.23396 0.24453 0.25133 0.27870 0.28062 0.29031 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133 134 135 136 137 138 139 140 141 142 143 144 145 146 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -24.26480 -18.80048 -18.79207 -18.76317 -18.75500 -18.75069 -9.97549 -9.97245 -9.96552 -9.96473 -9.95466 -9.94661 -1.11620 -0.98941 -0.97202 -0.94373 -0.93531 -0.93255 -0.72768 -0.69237 -0.65310 -0.60915 -0.56695 -0.54451 -0.51382 -0.49414 -0.48243 -0.46582 -0.45430 -0.45269 -0.43377 -0.42154 -0.40869 -0.39787 -0.38136 -0.36944 -0.36678 -0.32994 -0.31817 -0.30866 -0.30500 -0.29131 -0.27678 -0.26791 -0.26589 -0.25026 -0.23353 -0.22253 -0.20688 -0.00681 0.01641 0.04336 0.05928 0.06883 0.08779 0.09742 0.10263 0.11020 0.11755 0.12347 0.13587 0.14315 0.15617 0.16038 0.17190 0.18460 0.19953 0.20837 0.21274 0.23396 0.24453 0.25133 0.27870 0.28062 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3.250223 2.489903 5.019578 3.962237 2.497777 2.550902 1.531844 3.883452 0.000000 5.112877 3.761138 4.319363 2.373795 1.481767 3.958005 2.551385 3.357759 1.544197 4.417135 0.000000 2.440383 4.201828 3.865852 5.470259 3.642197 1.457384 3.185330 2.584053 4.333876 1.550860 4.343578 0.000000 2.740562 2.118669 3.404226 2.880168 2.999888 3.332352 1.107730 2.208985 2.176122 2.628815 2.614677 2.753650 0.000000 3.383054 3.382494 2.046170 4.094118 2.423230 2.487135 2.193274 1.101185 2.665310 2.134398 3.034256 2.721657 2.733159 0.000000 4.765348 2.863293 2.823485 2.121235 2.858684 4.687879 2.178376 2.645466 1.111736 4.142406 2.207147 4.814424 3.068734 2.564816 0.000000 2.081996 4.037332 2.600663 5.916500 4.697402 2.960149 3.485285 2.169621 4.726174 1.103031 5.300382 2.229358 3.710096 2.585137 4.780413 0.000000 5.109727 3.910617 4.956597 2.582556 2.071629 4.076941 2.788556 3.830753 2.169862 4.615838 1.101745 4.301024 2.419185 3.682774 3.104898 5.612658 0.000000 6.172018 4.556204 5.064646 2.608665 2.137749 4.894732 3.505811 4.290665 2.179964 5.457700 1.105061 5.411195 3.669178 3.873780 2.532995 6.286899 1.791010 0.000000 2.510494 3.951125 4.336579 5.072713 3.686560 2.144557 3.005069 2.972679 4.155640 2.178557 4.099714 1.111248 2.229258 3.263398 4.863818 3.093261 3.793613 5.189055 0.000000 2.816280 5.089064 4.623446 6.540937 4.641462 2.053663 4.217310 3.504918 5.426434 2.180122 5.424507 1.101392 3.762189 3.654068 5.877068 2.445637 5.335359 6.483412 1.789175 0.000000 2.221324 0.992901 3.039365 3.506351 4.991657 4.978132 2.022091 2.744771 3.276245 3.035212 4.451887 3.980823 2.286342 3.781925 3.778268 3.802406 4.446214 5.343022 3.671534 4.720659 0.000000 2.995486 2.067345 0.997155 3.991657 4.786588 4.896518 2.429518 1.988373 3.239560 2.900545 4.576295 4.321618 3.386883 2.822888 2.976644 3.142140 5.108010 5.310105 4.597826 5.078502 2.403414 0.000000 4.768233 2.023051 4.057015 0.996507 4.426980 5.943619 2.431516 3.803178 1.985416 4.908886 3.195391 5.549253 2.915700 4.319553 2.531485 5.774761 3.326911 3.572364 5.138123 6.567085 2.856360 3.571135 0.000000 5.646597 5.001264 4.382856 4.174399 0.987511 3.326971 3.617339 3.514142 2.946755 4.471911 2.050193 4.296611 3.832830 2.606894 2.918831 5.041921 2.874486 2.304254 4.517272 5.246405 5.629961 5.027412 4.909400 0.000000 4.038585 4.611896 4.115179 4.870804 1.850320 1.004486 3.180655 2.774446 3.583359 2.839708 3.009867 2.044827 2.904888 2.177425 3.977349 3.488792 3.181581 3.910870 2.377138 2.899810 4.819130 4.753958 5.304321 2.431627 0.000000 1.0261759 0.7543382 0.5335292 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= 145 145 145 145 145 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 4851 NPrTT= 24601 LenC2= 4625 LenP2D= 16041. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 2.95D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 146 146 146 146 146 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -711.307424135652 -711.331643735773 -0.024219600121 -711.526687854201 -0.195044118429 -711.533745139209 -0.007057285007 -711.536166796138 -0.002421656929 -711.536248154300 -0.000081358162 -711.536254152126 -0.000005997826 -711.536389799199 -0.000135647073 -711.536389988004 -0.000000188804 -711.536390014196 -0.000000026193 -711.536390054820 -0.000000040624 -711.536390056907 -0.000000002087 -711.536390056944 -0.000000000037 -711.536390056954 -0.000000000010 -711.536390057 14 7.090100859079e+02 -3.356784099268e+03 1.095235179309e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255034. IVT= 84300 IEndB= 84300 NGot= 402653184 MDV= 344986339 LenX= 344986339 LenY= 344964582 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.22006693e-01 5.68293765e-01 3.70274020e-01 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 9 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.014935836 0.065304103 0.026159699 0.001145464 0.027108833 -0.000738699 0.004915389 0.013971862 -0.029528811 0.017131251 0.013110060 0.013279548 -0.015580512 -0.025197860 -0.008490610 0.009502867 -0.025499532 -0.007141052 0.003898380 -0.015928783 -0.004709815 -0.010710680 -0.025386870 -0.000639305 -0.001951506 -0.003632438 0.009604882 0.009904137 -0.051547394 -0.017037778 0.003355197 0.006784422 0.005213596 -0.012585409 -0.001285402 -0.000934474 0.002719634 -0.004290745 -0.000822130 -0.005157325 0.014696742 0.008491522 -0.007117666 -0.004872957 -0.001032215 0.007926865 -0.004790408 0.004968186 0.004303502 0.006648280 -0.000850463 0.001655654 0.003867130 0.001335803 0.000161480 0.008833852 0.003649770 0.003460285 0.008573247 0.000995330 -0.003805320 0.004139996 0.001496547 0.001216171 -0.003255560 0.003589733 -0.002649286 -0.001855677 -0.001075434 0.001006779 -0.002668289 -0.004854028 0.002190485 -0.002826612 -0.000929803 0.065304103 0.014017925 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -711.557799875329 -711.557825065435 -0.000025190106 -711.557824766396 0.000000299040 -711.557825496238 -0.000000729843 -711.557825516294 -0.000000020056 -711.557825519533 -0.000000003239 -711.557825519621 -0.000000000088 -711.557825519633 -0.000000000012 -711.557825520 8 7.084045585633e+02 -3.344312576533e+03 1.089268988504e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255034. IVT= 84300 IEndB= 84300 NGot= 402653184 MDV= 344986339 LenX= 344986339 LenY= 344964582 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.264122 -18.805554 -18.801479 -18.765766 -18.765366 -18.754181 -9.985457 -9.981291 -9.972134 -9.970322 -9.968491 -9.957125 -1.076530 -0.976930 -0.966100 -0.937869 -0.928534 -0.923963 -0.739520 -0.704675 -0.658765 -0.613247 -0.563991 -0.544681 -0.508052 -0.493471 -0.478132 -0.464836 -0.453762 -0.444842 -0.428518 -0.417239 -0.404021 -0.393577 -0.382560 -0.368091 -0.366291 -0.334760 -0.327817 -0.313716 -0.310654 -0.299620 -0.287787 -0.272838 -0.269726 -0.261639 -0.234943 -0.228047 -0.217242 -0.020223 -0.004147 0.019997 0.059644 0.063339 0.078236 0.091322 0.096856 0.104671 0.112855 0.121082 0.124465 0.135419 0.144260 0.149887 0.164433 0.170294 0.181529 0.199850 0.212955 0.221008 0.223253 0.242342 0.253851 0.276455 0.284057 0.312003 0.320091 0.328631 0.341366 0.356377 0.366415 0.374497 0.389622 0.397717 0.412149 0.423052 0.443682 0.449132 0.471577 0.492573 0.552270 0.622933 0.634860 0.654546 0.657848 0.676909 0.727984 0.743716 0.766021 0.779978 0.784644 0.793757 0.811618 0.821330 0.850044 0.891595 0.902217 0.910333 0.921564 0.938328 0.971252 0.985580 1.003348 1.015570 1.026681 1.042006 1.064259 1.079577 1.093344 1.107274 1.118221 1.122323 1.177211 1.219285 1.262671 1.280207 1.313095 1.382833 1.597644 1.629154 1.697310 1.711804 1.785774 1.890370 22.374385 22.456112 22.539573 22.583581 22.608175 22.624621 41.429747 41.479796 41.508574 41.521917 41.533521 52.947088 37.169673 29.119418 29.118448 29.117938 29.118222 29.118547 15.958573 15.958766 15.959236 15.958694 15.957736 15.959386 3.660289 2.394797 2.564886 2.531747 2.669239 2.543267 1.790987 1.811562 1.705290 1.653993 1.646851 1.779417 1.462851 1.526367 1.341106 1.613636 1.753804 1.994323 1.450756 1.662095 1.865794 1.554142 1.776586 1.630414 1.798367 2.369397 2.048605 2.467950 2.571496 2.232779 2.216331 2.227313 2.252462 2.278348 2.263105 2.252218 2.325072 1.954413 2.095774 2.054412 1.605516 1.737815 1.644940 1.803686 1.920061 1.501929 1.386343 1.553735 1.866965 1.625589 1.653006 1.873437 1.717621 1.696562 2.001514 1.955926 2.240758 1.838021 1.937680 1.859819 1.800324 1.440584 1.493519 1.766236 1.503741 1.694402 1.912461 1.894286 2.123279 2.085667 2.181716 2.474666 1.771009 2.219613 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13099 0.86141 1.01798 0.93606 1.39213 1.16425 1.35152 0.50717 0.41419 0.48717 1.13232 0.85952 0.93648 0.93038 1.14738 0.99345 1.30320 0.40734 0.29040 0.50873 1.13235 0.85945 0.94559 0.91272 1.33128 1.02796 1.08028 0.52473 0.23380 0.38055 1.13234 0.85948 0.94323 0.92164 1.16890 1.00398 1.26888 0.44426 0.23540 0.48356 1.13228 0.85964 0.93594 0.90665 1.15669 1.14723 1.14941 0.44348 0.39673 0.37016 1.13232 0.85952 0.94253 0.90559 1.07433 1.05905 1.31211 0.27809 0.36590 0.53434 1.17445 0.81405 0.74417 0.56634 0.91628 0.68933 0.93801 0.11215 0.00287 0.19915 1.17439 0.81407 0.74135 0.54461 0.88713 0.90829 0.77525 0.04247 0.22226 0.05503 1.17443 0.81406 0.74415 0.53853 0.81233 0.82635 0.91393 0.05678 0.03082 0.14475 1.17465 0.81381 0.76867 0.55209 0.92728 0.64902 0.89569 0.10173 -0.00677 0.12710 1.17446 0.81417 0.75008 0.60835 0.85909 0.78632 0.92666 0.15998 0.08395 0.19348 1.17440 0.81427 0.74436 0.60446 0.94010 0.75271 0.90043 0.21833 0.06751 0.15398 0.51675 0.25781 0.51159 0.23811 0.51459 0.25600 0.51296 0.24052 0.51352 0.24642 0.51352 0.24613 0.51273 0.29438 0.51562 0.24889 0.47083 0.14435 0.47411 0.16979 0.46998 0.15747 0.48215 0.14419 0.46284 0.15218 Mulliken charges: 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 F O O O O O C C C C C C H H H H H H H H H H H H H -0.262858 -0.509207 -0.428720 -0.461666 -0.498205 -0.463779 -0.156789 -0.164846 -0.056123 -0.003277 -0.356552 -0.370556 0.225433 0.250303 0.229408 0.246523 0.240058 0.240355 0.192889 0.235493 0.384828 0.356105 0.372549 0.373655 0.384979 0.00000 4.32382735e-01 1.24139833e-02 2.72205610e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0990 0.0316 0.6919 1.2990 -77.4301 -72.1359 -75.6838 -9.6157 -3.7507 3.7955 -2.3468 2.9474 -0.6005 -9.6157 -3.7507 3.7955 -15.8661 65.5103 7.3883 37.9454 -4.0567 -17.6034 0.9513 10.0292 -17.2428 1.6161 -1416.3738 -881.3337 -411.5110 -70.0747 -88.6441 -122.9045 114.0388 -75.8786 68.9302 -390.6953 -291.5268 -197.4439 19.2939 -27.5016 -15.6530 0 -711.5578255 8.972E-9 3.895E-5 -1.7448174,2.1913032,-0.4464859,-7.1490411,-2.7885787,2.8218262 C01 [X(C6H13F1O5)] 0.4323827 0.012414 0.2722056 @ 0.000007341 0.000066054 -0.000003929 -0.000053681 0.000068237 -0.000022397 -0.000049476 0.000038350 0.000065484 0.000044196 0.000010601 0.000065081 0.000023949 0.000048490 -0.000029141 0.000141740 -0.000028885 -0.000074950 -0.000007439 -0.000070355 0.000020183 0.000033128 -0.000033413 -0.000059430 -0.000046486 0.000006510 -0.000045553 -0.000025659 -0.000063740 -0.000013398 -0.000024358 -0.000057249 -0.000001285 -0.000048790 0.000045771 0.000043794 -0.000008883 0.000007241 -0.000014124 0.000020760 0.000003295 0.000039997 0.000001733 0.000002052 -0.000003796 0.000012925 0.000003692 0.000000433 0.000012266 0.000013860 0.000014855 -0.000005160 0.000007637 -0.000006368 0.000010684 0.000021938 -0.000025330 0.000007121 -0.000004651 0.000031940 0.000028872 -0.000025625 -0.000006010 0.000034345 -0.000045010 -0.000017148 -0.000002670 -0.000032304 -0.000015139 -0.000000812 -0.000011661 0.000039120 -0.000105645 0.000029167 0.000017112 171.05960319999997 AuxInfo=1/0/N:12,11,10,9,8,7,1,6,5,4,3,2/rA:25FOOOOOCCCCCCHHHHHHHHHHHHH/rB:;;;;;s2;s3s7;s4s7;s1s8;s5s9;s6s10;s7;s8;s9;s10;s11;s11;s12;s12;s2;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000193184 EM64L-G09RevD.01 22-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C6H13FO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 171.05960319999997 0 1 AuxInfo=1/0/N:12,11,10,9,8,7,1,6,5,4,3,2/rA:25FOOOOOCCCCCCHHHHHHHHHHHHH/rB:;;;;;s2;s3s7;s4s7;s1s8;s5s9;s6s10;s7;s8;s9;s10;s11;s11;s12;s12;s2;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26302.inp" -scrdir="/scratch/" chk=000193184-Freq.chk nprocshared=4 mem=3GB #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 000193184 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 19 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000210 0.000080 0.013949 0.004766 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.928830e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 835.0812480280 146 340 146 49 49 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 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 171.05960319999997 AuxInfo=1/0/N:12,11,10,9,8,7,1,6,5,4,3,2/rA:25FOOOOOCCCCCCHHHHHHHHHHHHH/rB:;;;;;s2;s3s7;s4s7;s1s8;s5s9;s6s10;s7;s8;s9;s10;s11;s11;s12;s12;s2;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.867381 0.000000 3.076201 2.684162 0.000000 5.134832 2.641980 4.259078 0.000000 5.011760 4.444464 4.244931 3.728905 0.000000 3.743955 4.943364 4.224745 5.632340 2.839399 0.000000 2.811172 1.483986 2.471236 2.472849 3.000209 3.637828 0.000000 2.448738 2.467957 1.461069 3.822891 3.134989 2.938507 1.554352 0.000000 4.348972 2.426635 3.202116 1.462769 2.526506 4.337335 1.545215 2.579529 0.000000 1.498833 3.250222 2.489902 5.019577 3.962237 2.497777 2.550902 1.531844 3.883452 0.000000 5.112877 3.761137 4.319363 2.373796 1.481768 3.958005 2.551385 3.357759 1.544198 4.417134 0.000000 2.440383 4.201827 3.865852 5.470259 3.642197 1.457384 3.185330 2.584053 4.333876 1.550860 4.343577 0.000000 2.740562 2.118668 3.404226 2.880169 2.999889 3.332351 1.107730 2.208985 2.176122 2.628814 2.614677 2.753649 0.000000 3.383054 3.382493 2.046170 4.094118 2.423230 2.487135 2.193274 1.101185 2.665310 2.134398 3.034256 2.721658 2.733159 0.000000 4.765349 2.863293 2.823485 2.121234 2.858684 4.687878 2.178376 2.645466 1.111736 4.142406 2.207148 4.814424 3.068734 2.564815 0.000000 2.081996 4.037332 2.600664 5.916501 4.697402 2.960148 3.485285 2.169622 4.726174 1.103031 5.300382 2.229357 3.710096 2.585138 4.780414 0.000000 5.109727 3.910617 4.956597 2.582557 2.071629 4.076940 2.788556 3.830753 2.169862 4.615838 1.101745 4.301023 2.419185 3.682774 3.104898 5.612658 0.000000 6.172018 4.556204 5.064646 2.608665 2.137750 4.894732 3.505812 4.290665 2.179964 5.457700 1.105062 5.411196 3.669179 3.873780 2.532995 6.286899 1.791011 0.000000 2.510494 3.951126 4.336579 5.072714 3.686560 2.144556 3.005070 2.972679 4.155640 2.178557 4.099714 1.111247 2.229258 3.263399 4.863818 3.093261 3.793613 5.189056 0.000000 2.816280 5.089064 4.623445 6.540937 4.641461 2.053663 4.217310 3.504918 5.426433 2.180122 5.424506 1.101392 3.762188 3.654068 5.877068 2.445636 5.335358 6.483412 1.789174 0.000000 2.221324 0.992902 3.039365 3.506351 4.991657 4.978131 2.022091 2.744770 3.276244 3.035212 4.451887 3.980822 2.286342 3.781925 3.778268 3.802406 4.446214 5.343022 3.671534 4.720658 0.000000 2.995487 2.067345 0.997155 3.991657 4.786588 4.896518 2.429519 1.988373 3.239559 2.900545 4.576295 4.321618 3.386883 2.822887 2.976644 3.142140 5.108010 5.310105 4.597827 5.078502 2.403415 0.000000 4.768233 2.023051 4.057015 0.996507 4.426981 5.943619 2.431516 3.803178 1.985416 4.908885 3.195391 5.549253 2.915700 4.319553 2.531485 5.774762 3.326911 3.572364 5.138124 6.567084 2.856361 3.571136 0.000000 5.646596 5.001263 4.382855 4.174398 0.987510 3.326971 3.617339 3.514142 2.946755 4.471910 2.050193 4.296610 3.832830 2.606893 2.918830 5.041920 2.874486 2.304254 4.517271 5.246404 5.629960 5.027411 4.909400 0.000000 4.038584 4.611895 4.115178 4.870804 1.850320 1.004486 3.180655 2.774446 3.583359 2.839708 3.009866 2.044827 2.904888 2.177425 3.977349 3.488792 3.181580 3.910870 2.377137 2.899810 4.819129 4.753958 5.304321 2.431626 0.000000 C6H13FO5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 171.05960319999997 AuxInfo=1/0/N:12,11,10,9,8,7,1,6,5,4,3,2/rA:25FOOOOOCCCCCCHHHHHHHHHHHHH/rB:;;;;;s2;s3s7;s4s7;s1s8;s5s9;s6s10;s7;s8;s9;s10;s11;s11;s12;s12;s2;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.0261760 0.7543382 0.5335293 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= 4851 NPrTT= 24601 LenC2= 4625 LenP2D= 16041. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 2.95D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 145 145 145 145 145 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -711.346522256279 -711.360519242833 -0.013996986554 -711.545951963251 -0.185432720418 -711.554900544121 -0.008948580871 -711.557493605133 -0.002593061012 -711.557653555322 -0.000159950189 -711.557660267256 -0.000006711934 -711.557783021044 -0.000122753787 -711.557783145966 -0.000000124922 -711.557783189370 -0.000000043404 -711.557783221761 -0.000000032391 -711.557783223951 -0.000000002190 -711.557783224010 -0.000000000059 -711.557783224019 -0.000000000008 -711.557783224 14 7.084047031037e+02 -3.344312931190e+03 1.089269196834e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255278. IVT= 84544 IEndB= 84544 NGot= 402653184 MDV= 344986095 LenX= 344986095 LenY= 344964338 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= 10731 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652784 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59178135. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 6.09D-15 1.28D-09 XBig12= 7.45D+01 1.64D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 6.09D-15 1.28D-09 XBig12= 1.32D+01 4.37D-01. 75 vectors produced by pass 2 Test12= 6.09D-15 1.28D-09 XBig12= 5.64D-02 2.48D-02. 75 vectors produced by pass 3 Test12= 6.09D-15 1.28D-09 XBig12= 1.69D-05 3.75D-04. 44 vectors produced by pass 4 Test12= 6.09D-15 1.28D-09 XBig12= 8.76D-10 4.02D-06. 3 vectors produced by pass 5 Test12= 6.09D-15 1.28D-09 XBig12= 9.27D-14 7.22D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 347 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 81.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 90.268 -0.757 84.348 -0.186 3.162 71.279 129.499 -3.042 135.673 -1.939 11.367 121.013 (Enter /mnt/data/applications/G09/g09/l716.exe) PT889.800S 2017-10-22T19:51:00.000+02:00 -24.26412 -18.80556 -18.80148 -18.76576 -18.76536 -18.75418 -9.98546 -9.98128 -9.97213 -9.97031 -9.96849 -9.95713 -1.07653 -0.97693 -0.96610 -0.93787 -0.92853 -0.92396 -0.73952 -0.70467 -0.65876 -0.61325 -0.56399 -0.54468 -0.50805 -0.49347 -0.47812 -0.46484 -0.45376 -0.44484 -0.42852 -0.41724 -0.40402 -0.39358 -0.38256 -0.36809 -0.36629 -0.33476 -0.32782 -0.31371 -0.31065 -0.29962 -0.28778 -0.27284 -0.26973 -0.26164 -0.23494 -0.22804 -0.21724 -0.02022 -0.00414 0.02000 0.05964 0.06334 0.07824 0.09132 0.09685 0.10467 0.11286 0.12109 0.12447 0.13543 0.14426 0.14989 0.16443 0.17029 0.18153 0.19985 0.21296 0.22102 0.22326 0.24234 0.25385 0.27645 0.28409 0.31202 0.32011 0.32864 0.34138 0.35639 0.36642 0.37452 0.38962 0.39772 0.41216 0.42306 0.44369 0.44915 0.47156 0.49259 0.55228 0.62294 0.63486 0.65456 0.65785 0.67692 0.72799 0.74373 0.76602 0.77998 0.78464 0.79376 0.81162 0.82131 0.85005 0.89159 0.90222 0.91032 0.92156 0.93833 0.97125 0.98558 1.00335 1.01557 1.02668 1.04201 1.06427 1.07959 1.09334 1.10727 1.11822 1.12233 1.17723 1.21928 1.26266 1.28022 1.31311 1.38283 1.59764 1.62916 1.69731 1.71181 1.78579 1.89037 22.37439 22.45611 22.53957 22.58358 22.60818 22.62462 41.42975 41.47979 41.50857 41.52192 41.53352 52.94709 1-A. Mulliken charges: 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 F O O O O O C C C C C C H H H H H H H H H H H H H -0.262848 -0.509256 -0.428737 -0.461698 -0.498195 -0.463802 -0.156349 -0.165004 -0.056045 -0.003371 -0.356631 -0.370553 0.225276 0.250383 0.229379 0.246560 0.240062 0.240361 0.192897 0.235505 0.384813 0.356084 0.372546 0.373652 0.384971 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 F O O O O O C C C C C C -0.262848 -0.124443 -0.072652 -0.089153 -0.124543 -0.078831 0.068928 0.085378 0.173334 0.243188 0.123792 0.057849 0.00000 4.60560881e-01 6.46515207e-02 -2.11948704e-01 9.02682668e+01 -7.56641755e-01 8.43477737e+01 -1.85907762e-01 3.16203710e+00 7.12789350e+01 -12.8268 -7.2169 -0.0003 0.0001 0.0007 8.4686 66.9096 73.4934 110.6858 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 66.8623 73.4811 110.6530 134.5487 158.8798 170.6895 189.3253 197.2366 252.5052 263.4346 270.2265 284.6336 308.5343 398.0201 408.0925 414.3611 430.1238 504.2541 514.3757 526.2998 574.0114 591.8624 694.7238 723.3529 790.7966 855.2918 888.1990 943.8352 951.7355 986.6386 1002.0110 1005.2324 1029.1700 1043.8158 1067.3237 1069.9465 1100.1794 1135.8500 1181.5351 1217.8001 1232.8192 1253.8492 1261.7120 1285.4977 1314.2870 1315.4644 1326.3549 1342.5763 1356.3199 1366.5472 1379.2850 1397.8733 1403.2828 1418.5309 1468.6594 1475.3129 2960.1898 2960.3278 3003.6450 3024.8847 3073.5262 3078.7922 3092.0490 3106.1940 3301.2743 3464.1733 3479.6019 3545.4445 3606.3387 4.7603 6.4197 5.8466 5.7921 3.6438 3.7486 5.9497 4.1581 6.1133 5.5172 1.1415 4.4378 4.2070 2.8224 4.0302 1.4975 2.9857 2.3510 1.8606 2.9057 2.1624 1.4921 1.2692 2.7145 3.3514 2.2727 3.0809 3.0856 3.3232 4.0351 4.5628 4.2904 3.1631 1.9454 2.8182 2.3296 2.3047 1.1845 1.1005 1.3393 1.2234 1.2464 1.1821 1.2210 1.3341 1.2120 1.1523 1.3324 1.3985 1.2599 1.3209 1.2735 1.6249 1.1422 1.0818 1.0789 1.0831 1.0702 1.0852 1.0609 1.0865 1.0853 1.0948 1.1064 1.0702 1.0643 1.0647 1.0657 1.0668 0.0125 0.0204 0.0422 0.0618 0.0542 0.0643 0.1257 0.0953 0.2296 0.2256 0.0491 0.2118 0.2360 0.2634 0.3954 0.1515 0.3255 0.3522 0.2900 0.4742 0.4198 0.3080 0.3609 0.8368 1.2348 0.9795 1.4320 1.6195 1.7735 2.3143 2.6991 2.5543 1.9740 1.2488 1.8915 1.5713 1.6436 0.9004 0.9052 1.1702 1.0955 1.1545 1.1087 1.1888 1.3578 1.2357 1.1943 1.4151 1.5157 1.3863 1.4806 1.4662 1.8853 1.3541 1.3748 1.3836 5.5917 5.5259 5.7686 5.7193 6.0473 6.0613 6.1672 6.2898 6.8722 7.5253 7.5951 7.8924 8.1744 8.2388 3.6295 10.0204 3.7196 15.9995 10.0379 5.4946 4.1936 3.1525 11.3521 125.7653 44.0968 22.2664 14.8770 2.2904 30.5041 7.1282 129.3095 50.4682 24.5525 71.2030 176.1358 187.1419 52.2091 29.6055 6.3227 12.5492 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