Gaussian 09 GINC-KIMIK2028 CBGUSER 000298789 EM64L-G09RevD.01 18-Apr-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 144.0838 0 1 AuxInfo=1/0/N:6,4,8,9,10,7,5,11,3,1,2/CRV:6.3,7.3,8.3,9.1/rA:21OOO1CC3CC3CCCC3HHHHHHHHHH/rB:;;;s1s4;s4;s5;s7;s1s6;s2s8;s2s3s7;s4;s4;s6;s6;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17473.inp" -scrdir="/scratch/" chk=000298789.chk nprocshared=4 mem=7GB #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 000298789 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 12 12 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 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 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 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 1 1 2 2 3 4 4 4 4 5 6 6 6 7 7 8 8 8 9 9 10 10 5 9 10 11 11 5 6 12 13 7 9 14 15 8 11 10 16 17 18 19 20 21 1.3736 1.4734 1.4655 1.3941 1.2064 1.499 1.5359 1.1109 1.111 1.3467 1.5332 1.1049 1.1048 1.499 1.4723 1.5411 1.1064 1.1065 1.1013 1.1013 1.1006 1.1005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 10 5 5 5 6 6 12 1 1 4 4 4 4 9 9 14 5 5 8 7 7 7 10 10 16 1 1 1 6 6 18 2 2 2 8 8 20 2 2 3 1 2 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 9 11 6 12 13 12 13 13 4 7 7 9 14 15 14 15 15 8 11 11 10 16 17 16 17 17 6 18 19 18 19 19 8 20 21 20 21 21 3 7 7 109.9537 110.3926 105.2575 111.0534 111.0372 112.7106 112.6989 104.2409 111.9958 119.4299 128.5743 105.1823 111.2661 111.2715 111.5496 111.5578 106.1272 127.2497 123.9676 108.7827 104.0137 111.3582 111.3564 111.9171 111.9153 106.4013 107.6107 104.4613 104.4544 114.2075 114.2112 110.8659 107.3226 104.9885 104.9909 113.9038 113.9069 110.8456 118.7765 109.4884 131.7351 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 5 5 5 11 11 11 10 10 6 6 12 12 13 13 5 5 5 12 12 12 13 13 13 1 1 4 4 4 4 4 14 14 14 15 15 15 5 5 5 11 11 11 5 5 8 8 7 7 7 16 16 16 17 17 17 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 9 9 9 10 10 10 11 11 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 11 11 11 11 10 10 10 10 10 10 10 10 10 4 7 6 18 19 8 20 21 3 7 1 7 1 7 1 7 9 14 15 9 14 15 9 14 15 8 11 8 11 1 18 19 1 18 19 1 18 19 10 16 17 10 16 17 2 3 2 3 2 20 21 2 20 21 2 20 21 -0.047 179.9551 0.049 -121.6963 121.7948 -0.0079 -121.5355 121.5245 179.9992 0.0035 0.0252 -179.9771 122.2882 -57.7141 -122.2144 57.7833 0.0054 120.9371 -120.939 -121.1809 -0.2492 117.8747 121.1652 -117.9031 0.2207 -0.016 179.9765 179.9865 -0.0211 -0.0317 115.434 -115.4909 -120.7772 -5.3114 123.7636 120.7248 -123.8095 5.2655 179.9863 -59.3041 59.28 -0.007 120.7025 -120.7134 -179.9911 0.0139 0.0026 -179.9924 0.0089 115.7668 -115.7536 -120.3245 -4.5666 123.913 120.3393 -123.9029 4.5767 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 126 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 21 21 21 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= 3741 NPrTT= 19176 LenC2= 3562 LenP2D= 12685. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.57D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00379 0.00476 0.00926 0.01044 0.01301 0.01504 0.01511 0.02794 0.03250 0.03520 0.04170 0.04452 0.04969 0.05089 0.05373 0.05494 0.05643 0.05934 0.07224 0.08109 0.08263 0.08651 0.09073 0.10301 0.11390 0.11659 0.11838 0.11949 0.22019 0.22797 0.24179 0.24375 0.24999 0.25080 0.26175 0.27787 0.28567 0.29288 0.31263 0.31947 0.32495 0.32522 0.32975 0.32980 0.33145 0.33163 0.33538 0.33543 0.33619 0.33624 0.34772 0.35522 0.38086 0.44351 0.48204 0.55669 0.89893 RFO step: Lambda=-4.85636637D-05 EMin= 3.78508101D-03 1 2 3 0.00195808 0.00000324 0.00000000 0.00000290 0.00000133 0.00000133 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 2.63355 2.82802 2.81651 2.68992 2.36440 2.86799 2.94668 2.08449 2.08453 2.58524 2.93506 2.08334 2.08328 2.86155 2.78869 2.94977 2.08858 2.08860 2.08403 2.08401 2.08372 2.08375 1.92651 1.92664 1.83449 1.92679 1.92713 1.97079 1.97020 1.83631 1.95223 2.09000 2.24096 1.84368 1.93683 1.93645 1.93630 1.93649 1.87515 2.21756 2.13091 1.93471 1.79635 1.95064 1.95027 1.95280 1.95308 1.86287 1.86786 1.85922 1.85916 1.98040 1.98048 1.90818 1.87722 1.86491 1.86485 1.97060 1.97061 1.90924 2.11744 1.88986 2.27589 0.00144 -3.13976 -0.00067 -2.12448 2.12320 0.00081 -2.11966 2.12125 3.14118 -0.00029 -0.00158 3.13958 2.12867 -1.01335 -2.13131 1.00985 0.00108 2.10098 -2.09884 -2.10036 -0.00046 2.08290 2.10259 -2.08069 0.00267 0.00006 3.13982 -3.14107 -0.00130 -0.00031 2.04533 -2.04592 -2.10055 -0.05491 2.13702 2.09958 -2.13796 0.05397 3.14076 -1.04406 1.04226 0.00082 2.09918 -2.09768 -3.14041 0.00133 -0.00037 3.14137 -0.00097 2.05209 -2.05395 -2.09784 -0.04478 2.13236 2.09560 -2.13453 0.04262 0.00003 0.00006 0.00045 0.00037 0.00152 -0.00082 0.00037 -0.00001 -0.00003 -0.00027 -0.00072 -0.00017 -0.00017 0.00011 -0.00220 -0.00064 -0.00017 -0.00016 -0.00001 0.00000 0.00000 -0.00001 0.00020 -0.00013 0.00011 -0.00019 -0.00019 0.00003 0.00004 0.00017 -0.00018 -0.00043 0.00061 0.00004 0.00004 0.00004 -0.00015 -0.00015 0.00017 0.00012 -0.00031 0.00019 0.00025 0.00004 0.00004 -0.00032 -0.00032 0.00028 -0.00017 0.00010 0.00010 -0.00005 -0.00006 0.00010 -0.00050 0.00031 0.00031 -0.00010 -0.00010 0.00012 -0.00069 0.00020 0.00049 0.00001 0.00001 -0.00001 0.00009 -0.00011 0.00001 0.00023 -0.00022 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00013 0.00014 0.00014 0.00001 0.00028 -0.00013 -0.00027 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00003 -0.00001 -0.00003 0.00001 0.00000 -0.00021 0.00020 0.00000 -0.00020 0.00021 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00005 -0.00005 -0.00005 0.00003 0.00004 0.00004 0.00013 -0.00006 -0.00006 0.00021 0.00043 0.00020 -0.00012 -0.00006 -0.00006 0.00012 0.00026 -0.00002 -0.00002 -0.00024 -0.00024 0.00044 -0.00004 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00041 -0.00068 -0.00014 -0.00006 -0.00005 -0.00007 -0.00007 0.00038 0.00034 -0.00033 -0.00001 -0.00007 -0.00019 -0.00020 0.00000 0.00000 0.00045 0.00008 -0.00010 0.00002 -0.00028 -0.00008 -0.00008 0.00006 0.00007 0.00030 0.00028 -0.00019 -0.00020 0.00004 0.00004 0.00001 0.00044 -0.00034 -0.00034 0.00008 0.00008 0.00004 -0.00049 0.00050 -0.00001 0.00006 0.00005 -0.00003 -0.00012 0.00005 0.00002 -0.00013 0.00018 -0.00002 -0.00001 -0.00005 -0.00005 -0.00025 -0.00025 0.00015 0.00015 0.00003 -0.00012 0.00019 0.00023 0.00008 0.00039 -0.00017 -0.00032 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00000 -0.00004 0.00004 0.00028 0.00024 0.00031 -0.00028 -0.00032 -0.00025 -0.00001 -0.00014 0.00013 0.00002 -0.00011 0.00016 0.00002 0.00003 -0.00001 0.00000 -0.00003 -0.00012 0.00006 0.00021 0.00011 0.00029 -0.00026 -0.00036 -0.00017 0.00024 0.00023 0.00159 0.00118 0.00227 -0.00234 0.00155 -0.00015 -0.00021 -0.00025 -0.00209 -0.00058 -0.00057 0.00017 -0.00684 -0.00162 -0.00058 -0.00055 -0.00002 0.00000 0.00001 -0.00001 0.00055 -0.00076 0.00016 -0.00270 -0.00252 0.00055 0.00083 0.00339 -0.00040 -0.00209 0.00249 0.00015 0.00039 0.00035 -0.00225 -0.00231 0.00352 0.00072 -0.00135 0.00063 0.00062 0.00122 0.00109 -0.00328 -0.00325 0.00335 -0.00045 0.00033 0.00032 -0.00061 -0.00075 0.00123 -0.00140 0.00164 0.00168 -0.00158 -0.00154 0.00151 -0.00299 0.00091 0.00208 0.00126 0.00098 -0.00054 0.00023 -0.00150 0.00130 0.00302 -0.00036 0.00016 -0.00103 -0.00143 -0.00111 -0.00217 -0.00185 -0.00114 -0.00082 0.00102 -0.00139 0.00351 0.00391 0.00150 0.00640 -0.00150 -0.00390 0.00100 0.00046 -0.00001 0.00012 -0.00035 -0.00034 -0.00057 -0.00002 0.00033 0.00010 0.00066 -0.00110 -0.00133 -0.00078 -0.00001 -0.00292 0.00294 0.00042 -0.00250 0.00336 0.00076 -0.00058 0.00035 -0.00098 -0.00100 -0.00080 -0.00128 -0.00119 -0.00098 -0.00146 -0.00096 -0.00076 -0.00124 0.00036 0.00016 0.00154 0.00139 0.00270 -0.00214 0.00143 -0.00021 -0.00027 -0.00014 -0.00183 -0.00059 -0.00058 -0.00006 -0.00708 -0.00118 -0.00062 -0.00059 -0.00002 0.00000 0.00000 -0.00001 0.00014 -0.00143 0.00001 -0.00276 -0.00258 0.00048 0.00076 0.00377 -0.00006 -0.00242 0.00248 0.00008 0.00020 0.00015 -0.00225 -0.00231 0.00397 0.00080 -0.00145 0.00065 0.00033 0.00114 0.00100 -0.00322 -0.00319 0.00364 -0.00017 0.00013 0.00013 -0.00057 -0.00072 0.00124 -0.00096 0.00130 0.00134 -0.00150 -0.00146 0.00154 -0.00347 0.00141 0.00207 0.00132 0.00103 -0.00058 0.00011 -0.00144 0.00132 0.00290 -0.00019 0.00013 -0.00104 -0.00148 -0.00116 -0.00242 -0.00210 -0.00099 -0.00067 0.00104 -0.00151 0.00370 0.00414 0.00158 0.00680 -0.00167 -0.00422 0.00099 0.00047 -0.00003 0.00013 -0.00037 -0.00034 -0.00061 0.00002 0.00061 0.00034 0.00097 -0.00138 -0.00165 -0.00102 -0.00002 -0.00307 0.00306 0.00044 -0.00261 0.00352 0.00077 -0.00055 0.00035 -0.00097 -0.00103 -0.00092 -0.00122 -0.00098 -0.00087 -0.00117 -0.00122 -0.00111 -0.00141 2.63391 2.82819 2.81805 2.69131 2.36709 2.86586 2.94811 2.08428 2.08426 2.58511 2.93323 2.08275 2.08270 2.86148 2.78161 2.94859 2.08797 2.08801 2.08400 2.08401 2.08373 2.08373 1.92665 1.92521 1.83451 1.92403 1.92455 1.97126 1.97096 1.84008 1.95217 2.08758 2.24344 1.84376 1.93703 1.93659 1.93405 1.93418 1.87912 2.21836 2.12946 1.93536 1.79668 1.95178 1.95128 1.94959 1.94989 1.86651 1.86769 1.85936 1.85929 1.97983 1.97976 1.90942 1.87626 1.86621 1.86619 1.96910 1.96915 1.91078 2.11396 1.89126 2.27796 0.00276 -3.13873 -0.00125 -2.12438 2.12176 0.00213 -2.11676 2.12106 3.14131 -0.00133 -0.00306 3.13842 2.12625 -1.01545 -2.13229 1.00918 0.00212 2.09947 -2.09514 -2.09622 0.00112 2.08970 2.10093 -2.08491 0.00366 0.00053 3.13980 -3.14094 -0.00167 -0.00065 2.04473 -2.04590 -2.09995 -0.05457 2.13799 2.09820 -2.13961 0.05295 3.14074 -1.04713 1.04532 0.00126 2.09657 -2.09416 -3.13963 0.00078 -0.00002 3.14039 -0.00199 2.05117 -2.05517 -2.09882 -0.04565 2.13120 2.09438 -2.13564 0.04121 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002197 0.000324 0.006983 0.001958 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.473855e-05 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 1 1 2 2 3 4 4 4 4 5 6 6 6 7 7 8 8 8 9 9 10 10 5 9 10 11 11 5 6 12 13 7 9 14 15 8 11 10 16 17 18 19 20 21 1.3936 1.4965 1.4904 1.4234 1.2512 1.5177 1.5593 1.1031 1.1031 1.3681 1.5532 1.1025 1.1024 1.5143 1.4757 1.561 1.1052 1.1052 1.1028 1.1028 1.1027 1.1027 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = 0.0015|-DE/DX = -0.0008|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0007|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0022|-DE/DX = -0.0006|-DE/DX = -0.0002|-DE/DX = -0.0002|-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 5 10 5 5 5 6 6 12 1 1 4 4 4 4 9 9 14 5 5 8 7 7 7 10 10 16 1 1 1 6 6 18 2 2 2 8 8 20 2 2 3 1 2 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 9 11 6 12 13 12 13 13 4 7 7 9 14 15 14 15 15 8 11 11 10 16 17 16 17 17 6 18 19 18 19 19 8 20 21 20 21 21 3 7 7 110.3812 110.3883 105.1087 110.3972 110.4164 112.9177 112.8839 105.213 111.8545 119.7479 128.3976 105.6351 110.9722 110.9502 110.9418 110.9529 107.4384 127.0567 122.0923 110.851 102.9232 111.7634 111.7423 111.8873 111.9031 106.7344 107.0204 106.5255 106.522 113.4685 113.4729 109.3306 107.5566 106.8515 106.8483 112.9072 112.9075 109.3915 121.3201 108.2808 130.399 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = 0.0006|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0007|-DE/DX = 0.0002|-DE/DX = 0.0005 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 9 9 5 5 5 11 11 11 10 10 6 6 12 12 13 13 5 5 5 12 12 12 13 13 13 1 1 4 4 4 4 4 14 14 14 15 15 15 5 5 5 11 11 11 5 5 8 8 7 7 7 16 16 16 17 17 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 5 5 9 9 9 10 10 10 11 11 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 11 11 11 11 10 10 10 10 10 10 10 10 4 7 6 18 19 8 20 21 3 7 1 7 1 7 1 7 9 14 15 9 14 15 9 14 15 8 11 8 11 1 18 19 1 18 19 1 18 19 10 16 17 10 16 17 2 3 2 3 2 20 21 2 20 21 2 20 0.0824 -179.8951 -0.0385 -121.724 121.6503 0.0465 -121.4473 121.5388 179.9761 -0.0166 -0.0904 179.8847 121.964 -58.0609 -122.1148 57.8603 0.0617 120.3771 -120.2549 -120.3418 -0.0264 119.3416 120.4698 -119.2148 0.1531 0.0033 179.8987 -179.9701 -0.0747 -0.0176 117.1891 -117.2225 -120.3529 -3.1462 122.4422 120.2972 -122.4961 3.0923 179.9523 -59.8205 59.717 0.0471 120.2743 -120.1882 -179.932 0.0763 -0.0213 179.987 -0.0553 117.576 -117.6828 -120.1971 -2.5658 122.1754 120.0693 -122.2994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-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 = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 0 144.0838 AuxInfo=1/0/N:6,4,8,9,10,7,5,11,3,1,2/CRV:6.3,7.3,8.3,9.1/rA:21OOO1CC3CC3CCCC3HHHHHHHHHH/rB:;;;s1s4;s4;s5;s7;s1s6;s2s8;s2s3s7;s4;s4;s6;s6;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.676482 0.000000 4.398374 2.240067 0.000000 2.382471 4.463818 3.059055 0.000000 1.373559 3.625619 3.035536 1.499045 0.000000 2.426634 5.872358 4.594975 1.535923 2.412051 0.000000 2.349029 2.341069 2.446992 2.564781 1.346667 3.734684 0.000000 2.928880 2.422301 3.603616 3.970065 2.550301 4.923402 1.498952 0.000000 1.473441 5.935257 5.213243 2.437842 2.332170 1.533166 3.603416 4.388750 0.000000 4.387726 1.465500 3.476699 4.928613 3.716410 6.124024 2.395943 1.541081 5.809993 0.000000 3.732717 1.394059 1.206369 3.104370 2.489339 4.562032 1.472315 2.415728 4.816482 2.348373 0.000000 3.150891 4.462564 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3.238646 3.089213 2.234505 4.293792 4.936861 1.102810 6.398563 5.517179 4.160316 3.762919 2.982627 2.387361 5.027170 4.696212 1.799324 0.000000 5.076257 2.095255 4.219666 5.677748 4.459423 6.868720 3.165632 2.234355 6.521822 1.102660 3.111391 5.698366 5.967149 7.435344 7.644507 2.402615 2.994672 6.888834 7.117545 0.000000 5.075994 2.095220 4.220357 5.678300 4.459833 6.868145 3.166425 2.234367 6.520883 1.102670 3.111981 5.969748 5.697750 7.646683 7.431561 2.993872 2.402869 7.118809 6.885069 1.799758 0.000000 2.3202577 0.7278646 0.5639361 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= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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= 3741 NPrTT= 19176 LenC2= 3561 LenP2D= 12652. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.71D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -535.631355849517 -535.597590511814 0.033765337704 -535.759669219272 -0.162078707458 -535.753615992456 0.006053226816 -535.816613408018 -0.062997415562 -535.833082415713 -0.016469007695 -535.833392026942 -0.000309611229 -535.833556084348 -0.000164057406 -535.833563104286 -0.000007019938 -535.833722228990 -0.000159124704 -535.833722250530 -0.000000021540 -535.833722420630 -0.000000170100 -535.833722460910 -0.000000040280 -535.833722482944 -0.000000022034 -535.833722483327 -0.000000000382 -535.833722483362 -0.000000000036 -535.833722483390 -0.000000000027 -535.833722483378 0.000000000012 -535.833722483 18 5.339162208571e+02 -2.490498295156e+03 8.020789141568e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 939524096 MDV= 903196375 LenX= 903196375 LenY= 903179034 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.82704204e+00 1.28072249e+00 -1.47943334e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.003422796 0.010012475 -0.000829919 0.012730724 0.000956833 0.000193969 -0.018383255 -0.072671459 0.005934501 0.007489671 -0.019854891 0.001945769 0.000160837 -0.006975156 0.000573377 -0.013898565 -0.008019516 0.000387248 0.022011034 -0.001280691 0.000513309 -0.007003166 0.015739711 -0.001463477 -0.008123564 0.012063412 -0.001146791 0.010775092 0.002605046 -0.000061470 -0.001778244 0.044497288 -0.003871022 -0.000240732 0.003855985 0.002709299 -0.000152210 0.003298533 -0.003388626 0.001044994 0.001936278 0.000165977 0.001063953 0.001869678 -0.000403156 0.000799719 0.000599435 0.000610654 0.000797406 0.000453370 -0.000687066 -0.005896429 -0.000673554 0.001047043 -0.005832665 -0.000887961 -0.001177396 0.000485534 0.006284971 0.000102402 0.000527068 0.006190210 -0.001154625 0.072671459 0.012610843 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -535.841486473773 -535.841606969569 -0.000120495796 -535.841537432674 0.000069536895 -535.841646963650 -0.000109530976 -535.841651067620 -0.000004103970 -535.841822711134 -0.000171643514 -535.841822780565 -0.000000069431 -535.841822826970 -0.000000046405 -535.841822929080 -0.000000102110 -535.841822942574 -0.000000013494 -535.841822943971 -0.000000001397 -535.841822944018 -0.000000000048 -535.841822944038 -0.000000000020 -535.841822944045 -0.000000000007 -535.841822944 14 5.333532507263e+02 -2.475698874564e+03 7.950650985575e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 939524096 MDV= 903196375 LenX= 903196375 LenY= 903179034 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= 8515 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 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 -18.811816 -18.785238 -18.738148 -10.010213 -9.981432 -9.970377 -9.954316 -9.924166 -9.919417 -9.914938 -9.913256 -0.992028 -0.982578 -0.917740 -0.747364 -0.733230 -0.690671 -0.648998 -0.579423 -0.567817 -0.530733 -0.484092 -0.460388 -0.454384 -0.438486 -0.430552 -0.390473 -0.388554 -0.378293 -0.362836 -0.354054 -0.347490 -0.337574 -0.333269 -0.330091 -0.306308 -0.290819 -0.285570 -0.232297 -0.210565 -0.198086 -0.062962 0.025398 0.040904 0.047494 0.069703 0.086321 0.091902 0.104267 0.106557 0.113030 0.129600 0.148134 0.150401 0.155622 0.181553 0.198718 0.200573 0.227053 0.230295 0.231223 0.242388 0.248683 0.252194 0.256824 0.268880 0.274090 0.279247 0.299072 0.309752 0.319693 0.326266 0.329012 0.332841 0.351838 0.362284 0.378012 0.397198 0.399253 0.407699 0.440200 0.463914 0.469118 0.493038 0.524357 0.550310 0.551282 0.570053 0.586064 0.684462 0.733599 0.770667 0.787053 0.789864 0.836072 0.840919 0.854888 0.887701 0.906624 0.925976 0.941618 0.959794 0.961148 1.012678 1.024509 1.049372 1.057470 1.084659 1.116446 1.136598 1.169617 1.189902 1.192534 1.242439 1.354323 1.420071 1.679971 1.707330 1.774045 22.320665 22.497818 22.518935 22.534334 22.575185 22.635483 22.648424 22.751169 41.505782 41.534395 41.574024 29.116386 29.116194 29.117247 15.956515 15.955664 15.958909 15.959148 15.957502 15.956271 15.956947 15.953374 2.477592 2.460288 2.722660 1.690778 1.525271 1.632566 1.693291 1.536350 1.585234 1.684313 1.670547 0.972692 1.607262 1.011487 1.634159 1.654854 1.041889 1.613817 1.260129 1.444203 1.803845 1.623182 1.294344 1.578589 2.149849 2.269247 1.512192 2.332906 2.413158 1.775776 2.054312 1.866109 1.971905 1.926833 1.157303 1.287974 1.267979 1.773883 1.165588 1.559199 1.350565 1.307147 1.403305 1.630336 2.067379 1.599342 1.084852 1.583241 1.184292 1.240015 1.240627 1.199051 1.703695 1.143069 1.751304 2.470510 1.367302 2.206056 2.142942 2.115624 2.121706 1.109688 0.976008 2.304357 1.027639 1.793576 1.072234 2.318959 2.438908 2.639732 1.197434 2.630616 2.665181 1.981191 1.739525 1.521741 3.205483 2.652406 2.174404 2.744508 2.729998 2.649547 2.588190 2.716644 2.797423 2.786398 2.891152 2.898771 2.926996 3.075028 2.957090 2.882044 2.483194 2.612475 2.727109 2.507963 2.969916 2.597488 3.046116 2.699640 2.743130 2.967347 3.010566 2.931038 2.921090 4.940504 5.283190 5.389062 57.409215 57.408911 57.399445 57.399701 57.399788 57.387715 57.376860 57.399486 105.846913 105.845395 105.840703 5.333532507263D+02 PT315.500S 2018-04-18T18:51:54.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O C C C C C C C C H H H H H H H H H H -0.254613 -0.221867 -0.220023 -0.543415 0.293500 -0.466782 -0.009206 -0.518595 -0.320635 -0.313140 0.133819 0.268941 0.268854 0.244127 0.244196 0.245675 0.245668 0.234635 0.234630 0.227104 0.227126 0.00000 -9.97038 -9.95432 -9.92417 -9.91942 -9.91494 -9.91326 -0.99203 -0.98258 -0.91774 -0.74736 -0.73323 -0.69067 -0.64900 -0.57942 -0.56782 -0.53073 -0.48409 -0.46039 -0.45438 -0.43849 -0.43055 -0.39047 -0.38855 -0.37829 -0.36284 -0.35405 -0.34749 -0.33757 -0.33327 -0.33009 -0.30631 -0.29082 -0.28557 -0.23230 -0.21057 -0.19809 -0.06296 0.02540 0.04090 0.04749 0.06970 0.08632 0.09190 0.10427 0.10656 0.11303 0.12960 0.14813 0.15040 0.15562 0.18155 0.19872 0.20057 0.22705 0.23030 0.23122 0.24239 0.24868 0.25219 0.25682 0.26888 0.27409 0.27925 0.29907 0.30975 0.31969 0.32627 0.32901 0.33284 0.35184 0.36228 0.37801 0.39720 0.39925 0.40770 0.44020 0.46391 0.46912 0.49304 0.52436 0.55031 0.55128 0.57005 0.58606 0.68446 0.73360 0.77067 0.78705 0.78986 0.83607 0.84092 0.85489 0.88770 0.90662 0.92598 0.94162 0.95979 0.96115 1.01268 1.02451 1.04937 1.05747 1.08466 1.11645 1.13660 1.16962 1.18990 1.19253 1.24244 1.35432 1.42007 1.67997 1.70733 1.77404 22.32067 22.49782 22.51893 22.53433 22.57519 22.63548 22.64842 22.75117 41.50578 41.53439 41.57402 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 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 -18.81182 -18.78524 -18.73815 -10.01021 -9.98143 -9.97038 -9.95432 -9.92417 -9.91942 -9.91494 -9.91326 -0.99203 -0.98258 -0.91774 -0.74736 -0.73323 -0.69067 -0.64900 -0.57942 -0.56782 -0.53073 -0.48409 -0.46039 -0.45438 -0.43849 -0.43055 -0.39047 -0.38855 -0.37829 -0.36284 -0.35405 -0.34749 -0.33757 -0.33327 -0.33009 -0.30631 -0.29082 -0.28557 -0.23230 -0.21057 -0.19809 -0.06296 0.02540 0.04090 0.04749 0.06970 0.08632 0.09190 0.10427 0.10656 0.11303 0.12960 0.14813 0.15040 0.15562 0.18155 0.19872 0.20057 0.22705 0.23030 0.23122 0.24239 0.24868 0.25219 0.25682 0.26888 0.27409 0.27925 0.29907 0.30975 0.31969 0.32627 0.32901 0.33284 0.35184 0.36228 0.37801 0.39720 0.39925 0.40770 0.44020 0.46391 0.46912 0.49304 0.52436 0.55031 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|20 H 1S|2S|21 H 1S|2S 1.13239 0.85930 0.95186 0.90382 0.97643 1.15700 1.27861 0.18462 0.35845 0.46320 1.13246 0.85922 0.95850 0.88861 1.11534 1.01167 1.26939 0.32125 0.21047 0.46742 1.13252 0.85918 0.97409 0.86122 1.28746 1.05197 1.04045 0.44585 0.21450 0.38303 1.17424 0.81422 0.72703 0.64590 0.83706 0.89845 0.95376 0.06396 0.12913 0.28613 1.17455 0.81379 0.77899 0.36661 0.91183 0.80223 0.77819 -0.06488 0.01518 0.14927 1.17427 0.81426 0.72421 0.63128 0.88051 0.84777 0.94158 0.12786 0.08076 0.24738 1.17422 0.81410 0.73641 0.43038 0.89785 0.87251 0.87378 -0.02429 -0.06422 0.27380 1.17424 0.81424 0.72400 0.65086 0.84366 0.89864 0.94274 0.07375 0.13822 0.25329 1.17447 0.81412 0.75163 0.61902 0.69731 0.89320 0.97906 0.06013 0.10133 0.21488 1.17443 0.81419 0.74769 0.62251 0.91866 0.68185 0.97604 0.10797 0.04372 0.21434 1.17462 0.81387 0.80033 0.24958 0.80958 0.89329 0.74788 0.14799 0.05469 0.16594 0.50650 0.22223 0.50646 0.22212 0.51411 0.24282 0.51412 0.24279 0.51074 0.24275 0.51074 0.24274 0.51581 0.25202 0.51582 0.25200 0.51577 0.25818 0.51576 0.25820 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O C C C C C C C C H H H H H H H H H H -0.265680 -0.234333 -0.250269 -0.529882 0.274243 -0.469887 0.015453 -0.513638 -0.305144 -0.301408 0.142233 0.271268 0.271414 0.243070 0.243090 0.246503 0.246518 0.232168 0.232184 0.226055 0.226043 0.00000 -1.80078967e+00 1.36755856e+00 -1.55456524e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.5772 3.4760 -0.3951 5.7610 -56.7571 -70.0753 -62.2897 12.5368 -1.3955 1.2586 6.2836 -7.0346 0.7510 12.5368 -1.3955 1.2586 -44.5658 15.3201 -16.2113 -4.9973 26.0332 -8.1652 0.2201 0.1385 -7.5828 2.1119 -1741.4550 -632.2132 -97.9904 14.6907 -22.6205 2.8937 29.4957 -14.3460 18.6691 -395.3799 -297.4202 -105.4433 11.5933 -7.8436 -6.2909 0 -535.8418229 3.198E-9 6.547E-4 4.671702,-5.2300615,0.5583595,9.3208219,-1.0375063,0.9357273 C01 [X(C8H10O3)] -1.8007897 1.3675586 -0.1554565 @ 0.000107734 -0.000129932 -0.000032084 0.000203365 -0.000668578 0.000092996 0.000226691 -0.001579887 0.000154807 0.000257486 0.000193638 0.000036761 0.000269295 -0.001458725 0.000155137 -0.000574010 0.000097995 -0.000028921 0.001259474 -0.001096394 0.000130850 -0.000287856 0.000041461 -0.000017260 -0.000283427 -0.000318090 0.000023753 0.000180413 0.000708226 -0.000059356 -0.002331377 0.003296561 -0.000376592 0.000084936 0.000306305 -0.000203506 0.000102251 0.000316242 0.000117643 0.000161811 0.000343076 -0.000057320 0.000167643 0.000361955 0.000021889 0.000412877 -0.000225480 -0.000030959 0.000403577 -0.000222632 0.000094623 0.000029022 -0.000115544 -0.000044264 0.000022264 -0.000113316 0.000079005 -0.000210225 0.000121484 -0.000098340 -0.000201943 0.000141636 0.000041138 144.0838 AuxInfo=1/0/N:6,4,8,9,10,7,5,11,3,1,2/CRV:6.3,7.3,8.3,9.1/rA:21OOO1CC3CC3CCCC3HHHHHHHHHH/rB:;;;s1s4;s4;s5;s7;s1s6;s2s8;s2s3s7;s4;s4;s6;s6;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000298789 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C8H10O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 144.0838 0 1 AuxInfo=1/0/N:6,4,8,9,10,7,5,11,3,1,2/CRV:6.3,7.3,8.3,9.1/rA:21OOO1CC3CC3CCCC3HHHHHHHHHH/rB:;;;s1s4;s4;s5;s7;s1s6;s2s8;s2s3s7;s4;s4;s6;s6;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28395.inp" -scrdir="/scratch/" chk=000298789-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000298789 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 12 12 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 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 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 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| 0.003271 0.000652 0.011136 0.004116 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.821415e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 611.4386924903 130 304 130 41 41 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 21 21 21 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 0 144.0838 AuxInfo=1/0/N:6,4,8,9,10,7,5,11,3,1,2/CRV:6.3,7.3,8.3,9.1/rA:21OOO1CC3CC3CCCC3HHHHHHHHHH/rB:;;;s1s4;s4;s5;s7;s1s6;s2s8;s2s3s7;s4;s4;s6;s6;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.727976 0.000000 4.408413 2.333076 0.000000 2.412502 4.485701 2.993613 0.000000 1.393615 3.649733 3.020485 1.517676 0.000000 2.452069 5.918910 4.552588 1.559318 2.443051 0.000000 2.388665 2.349836 2.477198 2.598865 1.368053 3.786568 0.000000 2.972046 2.462017 3.686615 4.017321 2.580944 4.984651 1.514265 0.000000 1.496526 6.003331 5.213430 2.479765 2.373693 1.553165 3.665792 4.455197 0.000000 4.442862 1.490434 3.578379 4.969682 3.748697 6.186527 2.405582 1.560952 5.886480 0.000000 3.760097 1.423444 1.251185 3.095324 2.488870 4.577379 1.475714 2.462012 4.855610 2.392865 0.000000 3.165225 4.472224 2.746252 1.103066 2.164955 2.233343 2.935691 4.382569 3.255838 5.138896 3.089906 0.000000 3.166379 4.469126 2.741935 1.103087 2.165213 2.232939 2.934884 4.381923 3.256448 5.137166 3.086802 1.752752 0.000000 3.207235 6.539438 5.046508 2.208494 3.201897 1.102455 4.492256 5.701374 2.202668 6.866357 5.185371 2.383484 2.965088 0.000000 3.206934 6.535935 5.043425 2.208193 3.200799 1.102426 4.490286 5.699149 2.202786 6.863393 5.182346 2.965842 2.382487 1.777414 0.000000 3.012082 3.225802 4.394486 4.399817 2.944966 5.178052 2.180734 1.105231 4.462834 2.223592 3.222092 4.663806 4.985801 5.754882 6.020677 0.000000 3.010577 3.225088 4.393613 4.398809 2.944047 5.175747 2.180478 1.105240 4.460311 2.223797 3.221321 4.985501 4.663060 6.020118 5.750306 1.773849 0.000000 2.096351 6.610575 5.911861 3.238370 3.089747 2.234459 4.295167 4.938781 1.102820 6.401034 5.519298 3.761736 4.160472 2.387122 2.982964 4.700852 5.026272 0.000000 2.096298 6.607855 5.909928 3.238646 3.089213 2.234505 4.293792 4.936860 1.102810 6.398564 5.517179 4.160316 3.762919 2.982627 2.387361 5.027170 4.696212 1.799325 0.000000 5.076257 2.095255 4.219667 5.677748 4.459423 6.868721 3.165631 2.234355 6.521823 1.102659 3.111391 5.698366 5.967149 7.435343 7.644507 2.402614 2.994672 6.888834 7.117545 0.000000 5.075994 2.095220 4.220357 5.678300 4.459833 6.868145 3.166425 2.234368 6.520883 1.102670 3.111981 5.969749 5.697750 7.646682 7.431561 2.993872 2.402869 7.118810 6.885069 1.799758 0.000000 C8H10O3 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 0 144.0838 AuxInfo=1/0/N:6,4,8,9,10,7,5,11,3,1,2/CRV:6.3,7.3,8.3,9.1/rA:21OOO1CC3CC3CCCC3HHHHHHHHHH/rB:;;;s1s4;s4;s5;s7;s1s6;s2s8;s2s3s7;s4;s4;s6;s6;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 2.3202576 0.7278646 0.5639361 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= 3741 NPrTT= 19176 LenC2= 3561 LenP2D= 12652. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.71D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -535.642802228015 -535.697769660490 -0.054967432475 -535.729390278917 -0.031620618427 -535.480791283218 0.248598995699 -535.824453367563 -0.343662084344 -535.840427026039 -0.015973658477 -535.841590518748 -0.001163492709 -535.841701910626 -0.000111391878 -535.841714690786 -0.000012780159 -535.841716400380 -0.000001709594 -535.841847499397 -0.000131099018 -535.841847616234 -0.000000116837 -535.841847610536 0.000000005698 -535.841847642389 -0.000000031853 -535.841847645193 -0.000000002804 -535.841847645393 -0.000000000199 -535.841847645423 -0.000000000030 -535.841847645428 -0.000000000005 -535.841847645 18 5.333531683527e+02 -2.475698836185e+03 7.950651276963e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37451918. IVT= 71068 IEndB= 71068 NGot= 939524096 MDV= 903196159 LenX= 903196159 LenY= 903178818 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= 8515 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37387153. 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 5.53D-15 1.52D-09 XBig12= 2.56D+02 1.32D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 5.53D-15 1.52D-09 XBig12= 1.06D+02 2.35D+00. 63 vectors produced by pass 2 Test12= 5.53D-15 1.52D-09 XBig12= 3.45D-01 8.67D-02. 63 vectors produced by pass 3 Test12= 5.53D-15 1.52D-09 XBig12= 3.29D-04 2.06D-03. 40 vectors produced by pass 4 Test12= 5.53D-15 1.52D-09 XBig12= 8.19D-08 3.68D-05. 6 vectors produced by pass 5 Test12= 5.53D-15 1.52D-09 XBig12= 6.63D-12 3.79D-07. 2 vectors produced by pass 6 Test12= 5.53D-15 1.52D-09 XBig12= 1.39D-15 3.70D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 300 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 134.046 1.806 93.568 0.000 -0.005 58.630 228.851 -10.714 179.532 -0.023 0.003 93.939 (Enter /mnt/data/applications/G09/g09/l716.exe) PT641.700S 2018-04-18T18:54:45.000+02:00 -18.81181 -18.78524 -18.73815 -10.01021 -9.98144 -9.97037 -9.95432 -9.92417 -9.91942 -9.91494 -9.91325 -0.99202 -0.98258 -0.91774 -0.74736 -0.73323 -0.69067 -0.64900 -0.57942 -0.56782 -0.53073 -0.48409 -0.46039 -0.45438 -0.43849 -0.43055 -0.39047 -0.38855 -0.37830 -0.36284 -0.35405 -0.34749 -0.33757 -0.33327 -0.33009 -0.30631 -0.29082 -0.28557 -0.23230 -0.21056 -0.19808 -0.06296 0.02540 0.04090 0.04750 0.06970 0.08633 0.09191 0.10427 0.10655 0.11303 0.12960 0.14813 0.15040 0.15562 0.18155 0.19872 0.20057 0.22705 0.23029 0.23123 0.24240 0.24869 0.25219 0.25686 0.26889 0.27409 0.27925 0.29908 0.30976 0.31969 0.32626 0.32899 0.33282 0.35185 0.36229 0.37800 0.39720 0.39926 0.40771 0.44020 0.46389 0.46912 0.49305 0.52432 0.55035 0.55129 0.57005 0.58606 0.68445 0.73360 0.77066 0.78705 0.78986 0.83607 0.84092 0.85489 0.88770 0.90662 0.92598 0.94161 0.95978 0.96114 1.01268 1.02452 1.04934 1.05747 1.08465 1.11645 1.13657 1.16961 1.18990 1.19255 1.24243 1.35431 1.42007 1.67999 1.70734 1.77405 22.32067 22.49782 22.51893 22.53434 22.57518 22.63548 22.64842 22.75117 41.50579 41.53440 41.57403 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 O O O C C C C C C C C H H H H H H H H H H -0.265669 -0.234353 -0.250253 -0.529940 0.274243 -0.469928 0.015445 -0.513692 -0.305054 -0.301427 0.142193 0.271315 0.271456 0.243082 0.243101 0.246522 0.246536 0.232148 0.232163 0.226064 0.226048 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O O C C C C C C C C -0.265669 -0.234353 -0.250253 0.012831 0.274243 0.016255 0.015445 -0.020634 0.159257 0.150684 0.142193 0.00000 1.74604302e+00 -1.44507800e+00 2.56738921e-04 1.34045768e+02 1.80566806e+00 9.35682346e+01 -2.93791624e-04 -4.72528253e-03 5.86300992e+01 -137.6336 -41.5492 0.0008 0.0008 0.0009 8.2808 8.8664 24.3556 76.4022 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 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