Gaussian 09 GINC-KIMIK2077 CBGUSER 000265571 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 120.0624 0 1 AuxInfo=1/0/N:7,8,9,5,6,4,3,2,1/CRV:2.3,3.3/rA:19OOOCCCCC3C3HHHHHHHHHH/rB:;;s2;s1s4;s3s4;s5;s6;s1s8;s4;s5;s6;s7;s7;s7;s8;s9;s2;s3;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18938.inp" -scrdir="/scratch/" chk=000265571.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 000265571 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 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 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 5 9 4 18 6 19 5 6 10 7 11 8 12 13 14 15 9 16 17 1.4752 1.3655 1.4264 0.985 1.4343 0.9778 1.5423 1.5556 1.117 1.5152 1.1136 1.4935 1.1179 1.1016 1.1003 1.0959 1.3406 1.0864 1.0894 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 5 4 6 2 2 2 5 5 6 1 1 1 4 4 7 3 3 3 4 4 8 5 5 5 13 13 14 6 6 9 1 1 8 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 18 19 5 6 10 6 10 10 4 7 11 7 11 11 4 8 12 8 12 12 13 14 15 14 15 15 9 16 16 8 17 17 117.5749 110.1878 111.1623 112.0731 109.0407 102.8768 111.5851 110.6117 110.3179 111.998 103.2094 104.6738 113.7336 110.1772 112.5125 107.7661 112.0099 103.007 111.9757 109.3469 112.2787 111.6829 110.8572 111.6894 107.0388 107.4287 107.9247 122.2849 115.8295 121.8816 125.1916 107.3651 127.4251 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 9 9 9 5 5 18 18 18 19 19 19 2 2 2 6 6 6 10 10 10 2 2 2 5 5 5 10 10 10 1 1 1 4 4 4 11 11 11 3 3 4 4 12 12 6 6 16 16 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 5 5 5 9 9 4 4 4 6 6 6 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 4 7 11 8 17 5 6 10 4 8 12 1 7 11 1 7 11 1 7 11 3 8 12 3 8 12 3 8 12 13 14 15 13 14 15 13 14 15 9 16 9 16 9 16 1 17 1 17 37.5703 160.3022 -81.7924 -11.1122 170.3445 -57.3118 66.7375 -176.1526 90.9143 -32.6837 -153.5514 71.7381 -44.8032 -172.1884 -50.8791 -167.4204 65.1943 -174.092 69.3667 -58.0186 150.4917 -85.8895 39.2079 -85.1712 38.4476 163.545 38.2087 161.8275 -73.0751 -88.1018 31.1686 151.5652 33.4655 152.7359 -86.8675 159.6296 -81.0999 39.2966 108.0493 -72.6616 -13.1505 166.1386 -136.6127 42.6764 -1.7315 176.5177 179.022 -2.7288 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-06 110 114 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 19 19 19 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= 2775 NPrTT= 14080 LenC2= 2717 LenP2D= 10068. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 2.17D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00099 0.00190 0.00646 0.00914 0.01351 0.01572 0.02000 0.02711 0.03889 0.04160 0.04407 0.04881 0.05365 0.05723 0.05782 0.06419 0.06988 0.07671 0.08284 0.12268 0.13787 0.14569 0.15968 0.16013 0.16016 0.16092 0.16153 0.16858 0.17722 0.18936 0.19894 0.22506 0.26897 0.27770 0.30818 0.31788 0.31909 0.32257 0.32758 0.33528 0.33654 0.34151 0.34570 0.34917 0.35265 0.40463 0.44107 0.48514 0.50480 0.51936 0.54779 RFO step: Lambda=-1.58514193D-07. 1 2 3 0.00149517 0.00000568 0.00000000 0.00000567 0.00000049 0.00000049 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.84730 2.63744 2.77465 1.87570 2.81529 1.87330 2.91969 2.93371 2.08216 2.87986 2.09893 2.85311 2.08482 2.08360 2.08450 2.08760 2.58338 2.06684 2.06809 2.01426 1.89420 1.88485 1.95454 1.94088 1.83205 1.92291 1.90977 1.90088 1.91350 1.85555 1.85692 2.00374 1.88764 1.94092 1.91060 1.96519 1.82844 1.92536 1.88618 1.94432 1.92774 1.92701 1.91792 1.90653 1.89028 1.89364 2.11789 2.08856 2.07630 2.18805 1.93194 2.16304 0.72687 2.90243 -1.31045 -0.19068 2.96913 -1.05275 1.10712 -3.12323 1.75995 -0.38842 -2.50420 1.11516 -0.97172 3.13304 -1.05475 3.14156 0.96313 3.13901 1.05213 -1.12630 2.76302 -1.34838 0.78111 -1.34241 0.82937 2.95887 0.75240 2.92419 -1.22951 -1.23042 0.88014 2.96830 0.88840 2.99896 -1.19607 3.03857 -1.13406 0.95411 1.83791 -1.33537 -0.30220 2.80771 -2.39699 0.71292 -0.03284 3.08821 3.14022 -0.02192 0.00005 -0.00002 0.00013 0.00002 0.00017 -0.00001 -0.00001 -0.00007 0.00001 0.00000 -0.00001 -0.00008 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00003 0.00002 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00002 -0.00004 0.00002 0.00002 -0.00003 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00003 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00037 -0.00010 0.00023 -0.00003 0.00040 -0.00010 0.00023 -0.00034 -0.00004 -0.00006 -0.00017 -0.00027 0.00002 -0.00005 0.00006 -0.00001 0.00008 0.00004 0.00001 0.00003 -0.00012 -0.00007 -0.00002 0.00002 -0.00014 -0.00004 -0.00010 0.00028 -0.00004 0.00011 -0.00017 -0.00036 0.00028 0.00017 -0.00092 0.00004 0.00034 -0.00008 0.00052 0.00014 -0.00017 0.00001 0.00014 0.00005 0.00019 -0.00023 0.00003 0.00044 -0.00047 0.00001 0.00005 -0.00006 -0.00068 -0.00107 -0.00090 0.00041 0.00022 -0.00198 -0.00204 -0.00177 0.00678 0.00753 0.00712 0.00004 0.00017 -0.00002 0.00006 0.00019 0.00000 -0.00020 -0.00007 -0.00027 0.00144 0.00079 0.00124 0.00139 0.00075 0.00119 0.00142 0.00078 0.00123 -0.00255 -0.00258 -0.00277 -0.00275 -0.00278 -0.00297 -0.00250 -0.00254 -0.00272 -0.00220 -0.00220 -0.00098 -0.00097 -0.00166 -0.00165 0.00042 0.00064 0.00039 0.00062 0.00008 -0.00011 0.00018 0.00006 0.00037 0.00005 -0.00020 -0.00014 0.00004 0.00002 0.00000 -0.00011 0.00002 0.00004 -0.00006 0.00000 -0.00003 -0.00002 -0.00001 0.00001 0.00015 -0.00005 -0.00023 0.00003 0.00016 -0.00003 0.00002 0.00008 -0.00001 -0.00010 -0.00011 -0.00002 -0.00011 0.00033 -0.00021 -0.00011 0.00015 0.00006 0.00007 0.00005 0.00020 0.00004 -0.00012 -0.00002 -0.00010 0.00000 -0.00010 -0.00013 0.00023 0.00004 -0.00004 0.00000 -0.00016 -0.00025 0.00003 0.00020 0.00029 -0.00109 -0.00128 -0.00108 0.00094 0.00109 0.00100 -0.00016 -0.00002 -0.00036 0.00000 0.00014 -0.00020 -0.00009 0.00005 -0.00029 0.00075 0.00051 0.00065 0.00044 0.00020 0.00034 0.00049 0.00025 0.00039 0.00024 0.00038 0.00032 0.00014 0.00028 0.00022 0.00026 0.00039 0.00033 -0.00045 -0.00040 -0.00015 -0.00010 -0.00030 -0.00025 -0.00004 -0.00013 -0.00008 -0.00018 0.00045 -0.00021 0.00041 0.00004 0.00077 -0.00005 0.00004 -0.00048 0.00000 -0.00004 -0.00016 -0.00038 0.00005 -0.00001 0.00000 -0.00001 0.00005 0.00002 0.00000 0.00004 0.00004 -0.00012 -0.00026 0.00005 0.00002 -0.00007 -0.00008 0.00036 -0.00005 0.00001 -0.00027 -0.00038 0.00018 0.00051 -0.00113 -0.00008 0.00049 -0.00002 0.00058 0.00018 0.00003 0.00005 0.00002 0.00004 0.00009 -0.00023 -0.00007 0.00031 -0.00024 0.00005 0.00000 -0.00005 -0.00083 -0.00132 -0.00087 0.00061 0.00050 -0.00307 -0.00332 -0.00285 0.00772 0.00862 0.00812 -0.00012 0.00016 -0.00038 0.00006 0.00033 -0.00020 -0.00030 -0.00002 -0.00055 0.00219 0.00130 0.00188 0.00184 0.00095 0.00153 0.00192 0.00103 0.00161 -0.00231 -0.00221 -0.00245 -0.00260 -0.00250 -0.00274 -0.00224 -0.00214 -0.00239 -0.00265 -0.00259 -0.00112 -0.00107 -0.00196 -0.00190 0.00038 0.00051 0.00031 0.00044 2.84775 2.63723 2.77505 1.87574 2.81606 1.87325 2.91972 2.93323 2.08215 2.87982 2.09876 2.85273 2.08486 2.08359 2.08451 2.08759 2.58343 2.06686 2.06809 2.01430 1.89424 1.88474 1.95428 1.94093 1.83207 1.92284 1.90969 1.90124 1.91344 1.85556 1.85664 2.00336 1.88782 1.94143 1.90947 1.96511 1.82893 1.92534 1.88676 1.94451 1.92777 1.92706 1.91794 1.90657 1.89037 1.89341 2.11783 2.08887 2.07606 2.18811 1.93194 2.16299 0.72604 2.90111 -1.31132 -0.19006 2.96964 -1.05582 1.10380 -3.12608 1.76767 -0.37980 -2.49608 1.11503 -0.97156 3.13266 -1.05470 -3.14129 0.96293 3.13871 1.05211 -1.12685 2.76520 -1.34709 0.78299 -1.34058 0.83032 2.96040 0.75432 2.92521 -1.22789 -1.23273 0.87793 2.96585 0.88579 2.99646 -1.19881 3.03632 -1.13620 0.95172 1.83525 -1.33796 -0.30332 2.80665 -2.39895 0.71102 -0.03246 3.08872 3.14053 -0.02148 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000173 0.000028 0.007381 0.001494 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.069988e-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 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 5 9 4 18 6 19 5 6 10 7 11 8 12 13 14 15 9 16 17 1.5067 1.3957 1.4683 0.9926 1.4898 0.9913 1.545 1.5525 1.1018 1.524 1.1107 1.5098 1.1032 1.1026 1.1031 1.1047 1.3671 1.0937 1.0944 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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|-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 5 4 6 2 2 2 5 5 6 1 1 1 4 4 7 3 3 3 4 4 8 5 5 5 13 13 14 6 6 9 1 1 8 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 18 19 5 6 10 6 10 10 4 7 11 7 11 11 4 8 12 8 12 12 13 14 15 14 15 15 9 16 16 8 17 17 115.4085 108.5295 107.9942 111.9867 111.2041 104.9685 110.1748 109.422 108.9123 109.6353 106.315 106.3936 114.8056 108.1539 111.2067 109.4696 112.597 104.7622 110.3148 108.0702 111.4016 110.4511 110.4096 109.8886 109.2362 108.3051 108.4974 121.3464 119.6659 118.9633 125.3661 110.6919 123.9332 -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 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 9 9 9 5 5 18 18 18 19 19 19 2 2 2 6 6 6 10 10 10 2 2 2 5 5 5 10 10 10 1 1 1 4 4 4 11 11 11 3 3 4 4 12 12 6 6 16 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 5 5 5 9 9 4 4 4 6 6 6 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 4 7 11 8 17 5 6 10 4 8 12 1 7 11 1 7 11 1 7 11 3 8 12 3 8 12 3 8 12 13 14 15 13 14 15 13 14 15 9 16 9 16 9 16 1 17 1 41.6468 166.2969 -75.0832 -10.925 170.1189 -60.3179 63.433 -178.9477 100.8376 -22.2546 -143.4801 63.8937 -55.6755 179.5099 -60.4328 -180.0019 55.1835 179.8518 60.2826 -64.532 158.3091 -77.2567 44.7542 -76.9145 47.5196 169.5306 43.1094 167.5435 -70.4455 -70.4981 50.4281 170.071 50.9013 171.8276 -68.5296 174.0972 -64.9766 54.6663 105.3042 -76.5111 -17.3145 160.8702 -137.3373 40.8474 -1.8817 176.9413 179.9211 -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 0 120.0624 AuxInfo=1/0/N:7,8,9,5,6,4,3,2,1/CRV:2.3,3.3/rA:19OOOCCCCC3C3HHHHHHHHHH/rB:;;s2;s1s4;s3s4;s5;s6;s1s8;s4;s5;s6;s7;s7;s7;s8;s9;s2;s3;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.066975 0.000000 3.786666 3.596411 0.000000 2.501832 1.426363 2.416392 0.000000 1.475155 2.463039 3.185867 1.542295 0.000000 2.929191 2.429465 1.434321 1.555635 2.562022 0.000000 2.343819 2.880203 4.587603 2.560409 1.515216 3.918620 0.000000 2.402448 3.181852 2.427653 2.527737 2.838380 1.493515 4.223242 0.000000 1.365464 3.389995 3.396096 2.824022 2.430107 2.483304 3.608661 1.340630 0.000000 3.463930 1.998045 2.526703 1.116951 2.199801 2.207769 2.910969 3.468997 3.874128 0.000000 2.061161 3.411857 2.968216 2.191695 1.113579 2.856530 2.197278 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0.03570 -0.12808 0.29476 0.97102 0.90272 -0.29866 -0.20847 0.26886 0.26821 -0.23803 0.52254 0.02843 0.00599 -0.22775 -0.41085 0.42732 0.06637 0.08011 -0.10477 0.09748 0.33602 0.01234 -0.29442 -0.09604 0.08134 0.02480 -0.27247 0.06493 -0.29090 0.09268 0.10894 -0.49489 0.27530 -0.00885 -0.21746 -0.04753 0.28677 -0.41238 0.06834 -0.11922 -0.19166 0.22485 0.29375 -0.30259 1.15093 -0.07955 0.55855 0.12561 0.53447 0.10037 -1.37271 -0.60268 -0.47373 0.24949 0.40991 -0.05136 -0.45101 -0.15935 0.15414 0.14714 0.06724 0.02683 0.24214 -0.03720 -0.06885 -0.27230 -0.10583 -0.02430 0.03323 -0.02183 0.02240 -0.02121 -0.00979 -0.02130 0.00569 0.01801 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13233 0.85935 0.95007 0.88201 1.11436 1.07850 1.25021 0.28209 0.26308 0.41940 1.13229 0.85950 0.94367 0.89912 1.31306 1.11338 1.03662 0.50656 0.33200 0.28337 1.13230 0.85951 0.94397 0.89138 1.28232 1.18058 0.99797 0.49915 0.41923 0.22173 1.17443 0.81404 0.74481 0.56220 0.86912 0.94648 0.74380 0.01075 0.25368 0.03299 1.17446 0.81403 0.75025 0.53982 0.92480 0.70308 0.91988 0.06383 0.02771 0.15539 1.17441 0.81406 0.74674 0.56042 0.85943 0.89342 0.81542 0.06387 0.08000 0.14339 1.17418 0.81431 0.72505 0.69114 0.85344 0.94137 0.94474 0.11732 0.22436 0.23516 1.17426 0.81430 0.74051 0.45990 0.92913 0.88942 0.84211 0.15403 -0.00069 0.29214 1.17445 0.81412 0.77467 0.42913 0.79758 0.97102 0.79461 0.06458 0.12839 0.20267 0.50816 0.23279 0.51376 0.25634 0.50866 0.23447 0.50677 0.24449 0.50753 0.24896 0.51222 0.27022 0.51261 0.24349 0.51642 0.24155 0.48911 0.16675 0.49225 0.17022 -0.2904 -2.1965 0.9098 2.3952 -55.7020 -58.2818 -51.7472 -4.7766 -1.9504 3.1752 -0.4584 -3.0381 3.4965 -4.7766 -1.9504 3.1752 -4.1672 -31.8506 5.1730 0.6898 -15.6757 -1.7309 5.1165 -9.8943 0.7529 -8.0236 -739.2112 -408.9094 -218.2750 -26.9025 4.9244 -19.2870 19.3695 34.4173 21.8782 -215.4163 -148.7335 -129.7050 0.3034 -11.7660 5.8800 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.0624 AuxInfo=1/0/N:7,8,9,5,6,4,3,2,1/CRV:2.3,3.3/rA:19OOOCCCCC3C3HHHHHHHHHH/rB:;;s2;s1s4;s3s4;s5;s6;s1s8;s4;s5;s6;s7;s7;s7;s8;s9;s2;s3;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.988746 0.000000 3.820735 3.751883 0.000000 2.494368 1.468280 2.484216 0.000000 1.506726 2.498322 3.133647 1.545033 0.000000 2.964424 2.492962 1.489785 1.552453 2.540022 0.000000 2.425438 3.019705 4.501589 2.585585 1.523958 3.932701 0.000000 2.454678 3.134250 2.495497 2.513384 2.853747 1.509799 4.302964 0.000000 1.395673 3.286991 3.450464 2.802581 2.454120 2.509140 3.705496 1.367065 0.000000 3.447945 2.050753 2.590591 1.101829 2.175615 2.175541 2.841610 3.449140 3.853929 0.000000 2.109157 3.434950 2.753956 2.165675 1.110704 2.714612 2.186482 3.063396 2.808006 2.519268 0.000000 3.886028 2.611299 2.067411 2.165584 3.476706 1.103237 4.732370 2.170768 3.326388 2.554452 3.758783 0.000000 2.757058 2.635970 5.069757 2.783363 2.170803 4.228910 1.102594 4.571527 3.967857 3.102721 3.099741 4.850846 0.000000 2.587060 3.983489 5.195089 3.527541 2.170636 4.707270 1.103071 4.817277 3.968216 3.870375 2.563863 5.604056 1.798302 0.000000 3.395011 3.479117 4.613894 2.910628 2.165243 4.302431 1.104709 4.966978 4.578541 2.731883 2.490843 5.036548 1.789194 1.791748 0.000000 3.421064 3.999537 3.011360 3.513671 3.943697 2.260601 5.392345 1.093722 2.124427 4.381770 4.073404 2.549909 5.627682 5.872654 6.056875 0.000000 2.055474 4.194258 4.414397 3.875111 3.397814 3.530109 4.478813 2.176433 1.094384 4.938316 3.710329 4.256557 4.682651 4.538702 5.436981 2.508175 0.000000 2.624616 0.992576 4.109322 2.016766 2.680058 2.694844 3.286006 2.824066 2.763333 2.880942 3.673353 2.872986 2.837804 4.067889 3.993841 3.613722 3.507997 0.000000 3.640917 4.314479 0.991305 2.983677 3.173444 2.028447 4.593300 2.458734 3.212756 3.256409 2.560165 2.821019 5.289025 5.097436 4.793575 2.920159 4.055747 4.523836 0.000000 2.1448003 1.4631669 1.2603218 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= 110 110 110 110 110 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 2775 NPrTT= 14080 LenC2= 2716 LenP2D= 10055. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 2.32D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 109 109 110 110 110 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -459.501932970166 -459.533241434862 -0.031308464696 -459.671159261920 -0.137917827057 -459.682339024175 -0.011179762256 -459.689706767529 -0.007367743354 -459.691461178419 -0.001754410890 -459.691491028551 -0.000029850132 -459.691494753663 -0.000003725112 -459.691537914876 -0.000043161213 -459.691537955890 -0.000000041014 -459.691538017041 -0.000000061151 -459.691538024987 -0.000000007946 -459.691538029932 -0.000000004945 -459.691538030218 -0.000000000286 -459.691538030231 -0.000000000013 -459.691538030231 0.000000000000 -459.691538030 16 4.580314996356e+02 -2.057755329291e+03 6.493813506583e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19660364. IVT= 56208 IEndB= 56208 NGot= 402653184 MDV= 383958412 LenX= 383958412 LenY= 383945871 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.14268186e-01 -8.64180083e-01 3.57928524e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.014675704 -0.005189967 -0.001794938 -0.015443326 0.003974842 -0.025395451 0.021252892 0.019431742 0.019117404 0.009012596 0.007001676 0.004845577 -0.003057491 0.003031529 0.008746689 -0.009293384 0.009820205 -0.006346179 -0.012385986 0.005457974 0.001658049 0.020268486 0.009679488 -0.009525019 -0.004880617 -0.021736626 -0.000598604 0.004421713 -0.010507219 0.002459948 -0.000993957 0.004222084 -0.001772926 -0.008557239 -0.005786642 0.003255843 0.002587846 0.000750616 -0.001573443 0.001743162 -0.002063437 0.003271829 -0.001211669 0.004505397 0.003655703 0.002595547 -0.006412351 -0.001538345 0.008421551 -0.003516840 -0.002121032 0.000374077 -0.004620658 -0.003454955 -0.000178498 -0.008041814 0.007109851 0.025395451 0.009094085 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -459.702628255200 -459.702709178941 -0.000080923741 -459.702705030037 0.000004148904 -459.702711047750 -0.000006017713 -459.702832252563 -0.000121204813 -459.702831872123 0.000000380440 -459.702832405750 -0.000000533627 -459.702832404348 0.000000001401 -459.702832424098 -0.000000019750 -459.702832424351 -0.000000000252 -459.702832424351 0.000000000000 -459.702832424347 0.000000000003 -459.702832424 12 4.575683563046e+02 -2.046965842578e+03 6.442843263855e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19659902. IVT= 56208 IEndB= 56208 NGot= 402653184 MDV= 383958412 LenX= 383958412 LenY= 383945871 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 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 -18.806778 -18.766373 -18.763829 -9.973096 -9.969877 -9.961568 -9.958492 -9.912052 -9.893348 -0.983477 -0.936498 -0.925639 -0.729301 -0.724631 -0.644751 -0.589617 -0.575937 -0.503653 -0.482318 -0.451829 -0.439968 -0.428355 -0.412598 -0.388260 -0.369433 -0.356930 -0.346536 -0.328826 -0.316145 -0.301955 -0.289102 -0.276923 -0.246517 -0.214437 -0.212457 -0.041115 0.024426 0.050312 0.065926 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1.865080 1.412712 1.602926 1.357443 1.466060 2.023935 1.302752 1.414876 1.281946 1.470494 1.202419 1.512937 1.677623 1.469276 1.889071 1.403492 1.590717 1.371500 1.785431 1.534881 1.469560 1.839100 1.788834 1.949089 2.128198 2.138532 1.857143 1.861396 2.016560 2.134577 2.099184 2.396718 2.079982 2.044631 2.140017 2.438864 2.293549 2.364471 2.689165 2.790095 2.943987 2.935704 2.866745 2.671094 2.690014 2.982174 3.032070 2.929967 2.953568 2.988618 2.786593 2.608624 2.847006 2.733219 2.705814 2.808985 2.712036 2.755003 2.813004 3.126233 4.979786 4.789828 5.200906 57.402730 57.412038 57.409285 57.394781 57.380978 57.381324 105.850454 105.849094 105.844515 4.575683563046D+02 PT783.800S Mon Mar 5 01:19:52 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O C C C C C C H H H H H H H H H H -0.231410 -0.419573 -0.428148 -0.152296 -0.073253 -0.151146 -0.721062 -0.295107 -0.151233 0.259051 0.229904 0.256876 0.248741 0.243508 0.217555 0.243902 0.242026 0.344137 0.337529 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0.30082 -0.12936 -0.24429 -0.18142 -0.06676 0.00029 -0.24169 0.09845 0.14590 -0.15971 -0.17150 -0.45436 0.26578 -0.04866 -0.24872 -0.16571 0.24460 -0.56964 0.18155 0.01736 -0.22590 0.16896 0.14983 0.45242 0.95909 -0.60937 0.60507 0.34171 0.05514 0.22693 -1.34904 -0.27769 -0.28483 0.26636 0.61861 0.31179 0.17719 -0.11317 -0.09540 -0.30377 0.05332 -0.04407 0.21498 -0.03352 -0.09101 0.24431 -0.11724 -0.02701 0.03370 -0.02219 0.01760 -0.01854 -0.01241 -0.02696 0.00505 0.01522 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13240 0.85930 0.95210 0.90249 1.09026 1.08111 1.24020 0.28198 0.28482 0.42028 1.13236 0.85945 0.94698 0.91363 1.30869 1.10494 1.02100 0.52007 0.32449 0.30152 1.13240 0.85942 0.94902 0.91320 1.29510 1.13380 0.99335 0.51867 0.38989 0.26232 1.17446 0.81405 0.74349 0.56209 0.87218 0.95087 0.72594 0.01451 0.24838 0.03499 1.17450 0.81403 0.74895 0.54686 0.92705 0.69262 0.91107 0.06230 0.03772 0.12658 1.17445 0.81404 0.74471 0.57180 0.87565 0.89198 0.78185 0.07084 0.10538 0.12171 1.17420 0.81432 0.72530 0.69727 0.85400 0.92915 0.94400 0.12178 0.20850 0.23257 1.17432 0.81432 0.74079 0.47947 0.91882 0.87964 0.83204 0.14838 0.00435 0.30680 1.17451 0.81413 0.77448 0.44906 0.78222 0.96509 0.78378 0.05670 0.13040 0.20980 0.51418 0.22539 0.51345 0.26366 0.51388 0.22712 0.50616 0.24894 0.50793 0.25830 0.50740 0.27925 0.50962 0.25263 0.51323 0.24635 0.48521 0.16698 0.48672 0.17312 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O C C C C C C H H H H H H H H H H -0.244940 -0.433118 -0.447175 -0.140941 -0.041671 -0.152426 -0.701095 -0.298921 -0.140180 0.260436 0.222881 0.259000 0.244901 0.233765 0.213355 0.237746 0.240415 0.347810 0.340156 0.00000 5.71720881e-02 -8.82827958e-01 3.32603575e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1453 -2.2439 0.8454 2.4023 -54.8805 -57.5646 -53.1953 -5.4434 -3.3707 2.6319 0.3330 -2.3511 2.0182 -5.4434 -3.3707 2.6319 2.5315 -28.6933 8.1037 2.2291 -14.1373 -0.1337 5.3688 -14.3716 -1.4738 -9.1438 -725.9202 -396.0790 -253.8347 -22.4282 -0.8088 -21.9778 6.2990 27.3824 9.5414 -210.1457 -156.6663 -135.1602 -6.9034 -16.8074 5.2196 0 -459.7028324 4.447E-9 6.429E-5 0.2475423,-1.7480124,1.50047,-4.0470413,-2.5060128,1.9567874 C01 [X(C6H10O3)] 0.0571721 -0.882828 0.3326036 @ 0.000041016 -0.000067461 -0.000023582 -0.000092987 -0.000040694 -0.000093143 0.000044454 0.000062998 0.000160436 0.000148815 0.000032059 0.000153355 -0.000028255 0.000066973 0.000062020 -0.000147070 -0.000155261 -0.000238537 0.000025008 -0.000002319 -0.000041125 -0.000039934 0.000090488 0.000033318 0.000023597 0.000016981 0.000001983 -0.000016528 0.000005309 -0.000008648 0.000004887 -0.000022769 -0.000016953 0.000021943 0.000019331 0.000015168 -0.000002876 -0.000004545 0.000001603 -0.000006764 -0.000000560 -0.000004802 -0.000017354 -0.000018972 0.000001649 0.000006440 0.000006682 0.000009364 0.000009479 0.000003164 0.000019686 0.000024947 -0.000011395 -0.000026884 0.000001184 0.000019990 -0.000004909 120.0624 AuxInfo=1/0/N:7,8,9,5,6,4,3,2,1/CRV:2.3,3.3/rA:19OOOCCCCC3C3HHHHHHHHHH/rB:;;s2;s1s4;s3s4;s5;s6;s1s8;s4;s5;s6;s7;s7;s7;s8;s9;s2;s3;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000265571 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C6H10O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 120.0624 0 1 AuxInfo=1/0/N:7,8,9,5,6,4,3,2,1/CRV:2.3,3.3/rA:19OOOCCCCC3C3HHHHHHHHHH/rB:;;s2;s1s4;s3s4;s5;s6;s1s8;s4;s5;s6;s7;s7;s7;s8;s9;s2;s3;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19511.inp" -scrdir="/scratch/" chk=000265571-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 000265571 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 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 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000252 0.000076 0.014043 0.003850 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.171187e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 485.4103116736 110 256 110 35 35 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.0624 AuxInfo=1/0/N:7,8,9,5,6,4,3,2,1/CRV:2.3,3.3/rA:19OOOCCCCC3C3HHHHHHHHHH/rB:;;s2;s1s4;s3s4;s5;s6;s1s8;s4;s5;s6;s7;s7;s7;s8;s9;s2;s3;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.988746 0.000000 3.820735 3.751883 0.000000 2.494368 1.468280 2.484216 0.000000 1.506726 2.498323 3.133648 1.545033 0.000000 2.964424 2.492962 1.489785 1.552453 2.540022 0.000000 2.425438 3.019706 4.501590 2.585585 1.523958 3.932701 0.000000 2.454678 3.134249 2.495498 2.513383 2.853747 1.509798 4.302964 0.000000 1.395674 3.286991 3.450464 2.802581 2.454120 2.509139 3.705496 1.367065 0.000000 3.447945 2.050754 2.590591 1.101829 2.175616 2.175542 2.841610 3.449140 3.853929 0.000000 2.109157 3.434951 2.753957 2.165675 1.110704 2.714611 2.186482 3.063396 2.808006 2.519269 0.000000 3.886029 2.611298 2.067411 2.165584 3.476707 1.103238 4.732370 2.170768 3.326388 2.554452 3.758784 0.000000 2.757057 2.635971 5.069758 2.783364 2.170803 4.228910 1.102593 4.571526 3.967857 3.102721 3.099741 4.850846 0.000000 2.587059 3.983490 5.195089 3.527541 2.170635 4.707270 1.103071 4.817276 3.968216 3.870374 2.563862 5.604056 1.798302 0.000000 3.395010 3.479118 4.613895 2.910628 2.165243 4.302431 1.104709 4.966978 4.578542 2.731883 2.490843 5.036549 1.789194 1.791748 0.000000 3.421064 3.999537 3.011361 3.513672 3.943697 2.260601 5.392346 1.093723 2.124427 4.381770 4.073405 2.549910 5.627682 5.872654 6.056875 0.000000 2.055474 4.194258 4.414397 3.875111 3.397814 3.530109 4.478813 2.176433 1.094384 4.938316 3.710330 4.256557 4.682651 4.538701 5.436981 2.508174 0.000000 2.624615 0.992576 4.109322 2.016766 2.680058 2.694844 3.286006 2.824065 2.763332 2.880942 3.673353 2.872986 2.837805 4.067888 3.993841 3.613722 3.507996 0.000000 3.640916 4.314478 0.991305 2.983677 3.173444 2.028446 4.593301 2.458734 3.212756 3.256409 2.560165 2.821019 5.289025 5.097435 4.793575 2.920159 4.055746 4.523835 0.000000 C6H10O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.0624 AuxInfo=1/0/N:7,8,9,5,6,4,3,2,1/CRV:2.3,3.3/rA:19OOOCCCCC3C3HHHHHHHHHH/rB:;;s2;s1s4;s3s4;s5;s6;s1s8;s4;s5;s6;s7;s7;s7;s8;s9;s2;s3;/rC:;;;;;;;;;;;;;;;;;;; 2.1448003 1.4631666 1.2603217 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= 2775 NPrTT= 14080 LenC2= 2716 LenP2D= 10055. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 2.32D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 110 110 110 110 110 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -459.524633658332 -459.546781287745 -0.022147629412 -459.679447782544 -0.132666494799 -459.692057677353 -0.012609894809 -459.700458471590 -0.008400794237 -459.702667222350 -0.002208750760 -459.702708257610 -0.000041035260 -459.702714381602 -0.000006123992 -459.702808128638 -0.000093747036 -459.702808158247 -0.000000029609 -459.702808239135 -0.000000080888 -459.702808248118 -0.000000008984 -459.702808252614 -0.000000004496 -459.702808252881 -0.000000000267 -459.702808252912 -0.000000000031 -459.702808252908 0.000000000004 -459.702808253 16 4.575684410097e+02 -2.046965907801e+03 6.442843468652e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=19660086. IVT= 56392 IEndB= 56392 NGot= 402653184 MDV= 383958228 LenX= 383958228 LenY= 383945687 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= 6105 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 402652880 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=19657908. 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 4.37D-15 1.67D-09 XBig12= 1.15D+02 8.01D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 4.37D-15 1.67D-09 XBig12= 4.67D+01 1.68D+00. 57 vectors produced by pass 2 Test12= 4.37D-15 1.67D-09 XBig12= 1.69D-01 5.39D-02. 57 vectors produced by pass 3 Test12= 4.37D-15 1.67D-09 XBig12= 3.92D-05 9.81D-04. 32 vectors produced by pass 4 Test12= 4.37D-15 1.67D-09 XBig12= 2.34D-09 5.29D-06. 3 vectors produced by pass 5 Test12= 4.37D-15 1.67D-09 XBig12= 1.10D-13 3.27D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 263 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 71.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 80.882 -1.347 72.665 2.708 2.752 61.315 138.819 -20.929 128.934 2.599 5.072 101.905 (Enter /mnt/data/applications/G09/g09/l716.exe) PT444.100S Mon Mar 5 01:23:04 2018 -18.80678 -18.76638 -18.76383 -9.97309 -9.96988 -9.96156 -9.95849 -9.91204 -9.89335 -0.98348 -0.93650 -0.92564 -0.72930 -0.72462 -0.64475 -0.58962 -0.57594 -0.50365 -0.48231 -0.45183 -0.43997 -0.42835 -0.41260 -0.38826 -0.36943 -0.35693 -0.34654 -0.32883 -0.31614 -0.30196 -0.28910 -0.27692 -0.24652 -0.21444 -0.21245 -0.04111 0.02442 0.05031 0.06593 0.09516 0.10312 0.11067 0.12462 0.13213 0.13776 0.14053 0.15654 0.16313 0.17658 0.18481 0.19827 0.21304 0.21830 0.24965 0.27457 0.28749 0.29574 0.30279 0.31867 0.33074 0.34320 0.36737 0.37848 0.39047 0.40472 0.41474 0.43712 0.45352 0.47290 0.47593 0.52830 0.57171 0.61966 0.64487 0.66023 0.69850 0.75488 0.78059 0.82537 0.83567 0.86259 0.87235 0.89003 0.91667 0.93115 0.94666 0.98542 1.03982 1.06106 1.07841 1.08192 1.10401 1.12929 1.14594 1.19327 1.23688 1.32187 1.36747 1.65649 1.67791 1.77423 22.35611 22.47771 22.56566 22.60265 22.63080 22.66009 41.48259 41.50758 41.52859 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O C C C C C C H H H H H H H H H H -0.244953 -0.433100 -0.447183 -0.141068 -0.041618 -0.152356 -0.701112 -0.298913 -0.140173 0.260459 0.222886 0.258993 0.244909 0.233768 0.213351 0.237735 0.240410 0.347811 0.340152 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O O C C C C C C -0.244953 -0.085289 -0.107031 0.119391 0.181268 0.106637 -0.009083 -0.061177 0.100237 0.00000 9.13762500e-03 8.77142281e-01 -3.51863817e-01 8.08818268e+01 -1.34705787e+00 7.26645018e+01 2.70794787e+00 2.75184172e+00 6.13146123e+01 -25.6771 -11.8173 -8.9328 -0.0010 -0.0009 -0.0002 81.8513 116.7579 175.4258 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 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 81.7409 116.7134 175.3885 199.3521 228.7709 240.4768 267.4234 317.9104 347.7138 434.9209 451.0262 531.7056 590.9338 649.5286 717.2523 758.6279 815.1893 878.9512 885.7301 925.6316 951.9330 963.2835 1020.6312 1032.2579 1086.1700 1113.4700 1151.4855 1190.2257 1215.2743 1233.8148 1261.9362 1302.6284 1320.9102 1337.3036 1340.0927 1359.6649 1381.4797 1394.3509 1462.1979 1474.3296 1614.9080 2973.8449 3000.1164 3055.1084 3082.8744 3097.3222 3111.6702 3153.3766 3181.0516 3539.5921 3554.4412 3.8884 4.1895 2.3544 1.0849 1.6604 2.0997 2.1520 2.0694 2.3075 4.7066 4.3006 4.0339 5.0286 3.9352 3.1339 1.3865 3.0472 4.4492 3.1591 1.2944 2.8512 3.0337 2.3384 1.9672 1.5602 1.9254 2.0581 1.2399 1.4147 1.4339 1.5396 1.2990 1.2183 1.4445 1.3883 1.2454 1.6639 1.2605 1.0457 1.0502 6.2943 1.0833 1.0365 1.0862 1.0872 1.0984 1.1010 1.0864 1.1008 1.0655 1.0666 0.0153 0.0336 0.0427 0.0254 0.0512 0.0715 0.0907 0.1232 0.1644 0.5245 0.5154 0.6719 1.0346 0.9782 0.9499 0.4702 1.1931 2.0252 1.4602 0.6534 1.5222 1.6586 1.4352 1.2350 1.0845 1.4065 1.6078 1.0349 1.2310 1.2861 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