Gaussian 09 GINC-KIMIK2073 CBGUSER 000069114 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 134.0691 0 1 AuxInfo=1/0/N:8,7,9,5,6,10,4,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.1,10.1/rA:15O1OO1NC3C3C3C3C3C3HHHHH/rB:;;;;s1s4s5;s5;s7;s4s8;s2s3s5;s7;s4;s8;s9;s2;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10525.inp" -scrdir="/scratch/" chk=000069114.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000069114 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 14 12 12 12 12 12 12 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 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 (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 1 2 2 3 4 4 4 5 5 5 7 7 8 8 9 6 10 15 10 6 9 12 6 7 10 8 11 9 13 14 1.2286 1.3494 0.981 1.2177 1.3873 1.3722 1.0158 1.4982 1.3423 1.465 1.4431 1.0855 1.3371 1.0835 1.0825 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 6 6 9 6 6 7 1 1 4 5 5 8 7 7 9 4 4 8 2 2 3 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 15 9 12 12 7 10 10 4 5 5 8 11 11 9 13 13 8 14 14 3 5 5 112.0787 123.6266 118.8326 117.5408 119.4447 122.8858 117.6696 123.5465 121.0677 115.3858 121.1188 122.3425 116.538 119.6061 118.8621 121.5317 120.818 116.2571 122.9249 125.883 109.5991 124.5179 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 9 9 12 12 6 6 12 12 7 7 10 10 6 6 10 10 6 6 7 7 5 5 11 11 7 7 13 13 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 10 10 6 6 6 6 9 9 9 9 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 9 9 9 9 3 5 1 5 1 5 8 14 8 14 1 4 1 4 8 11 8 11 2 3 2 3 9 13 9 13 4 14 4 14 0.016 -179.999 -179.9973 -0.0153 0.0113 179.9932 -0.0065 179.9884 179.985 -0.02 -179.9822 0.0354 0.0133 -179.9692 -0.0343 -179.7279 179.9701 0.2764 30.0186 -149.9961 -149.9859 29.9994 0.0119 -179.9555 179.7226 -0.2448 0.0095 -179.9851 179.976 -0.0186 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 77 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 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= 2485 NPrTT= 13105 LenC2= 2384 LenP2D= 8904. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 1.41D-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 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00175 0.01081 0.01565 0.01966 0.01997 0.02071 0.02273 0.02344 0.02446 0.02569 0.04361 0.06003 0.12622 0.15609 0.16000 0.16063 0.16414 0.21658 0.21950 0.23133 0.24453 0.24910 0.26074 0.28132 0.32861 0.35399 0.35589 0.35887 0.36282 0.39952 0.42071 0.44992 0.48516 0.51445 0.54372 0.55558 0.62490 0.83160 0.94918 RFO step: Lambda=-1.99551082D-06. 1 2 3 0.00166307 0.00000168 0.00000000 0.00000530 0.00000510 0.00000510 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 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 2.38398 2.62888 1.88390 2.38405 2.74471 2.58966 1.93929 2.78552 2.65159 2.81250 2.69168 2.07147 2.62941 2.06158 2.06782 1.88333 2.20777 1.96769 2.10772 2.10588 2.15576 2.02154 2.04955 2.27441 1.95923 2.14225 2.04057 2.10037 2.06033 2.12193 2.10092 2.09089 2.04541 2.14688 2.12040 2.00123 2.16155 0.00005 3.14072 3.13729 -0.00450 -0.00132 3.14007 0.00273 -3.13957 3.14113 -0.00118 -3.13839 0.00344 0.00257 -3.13878 -0.00094 3.14096 3.14123 -0.00005 -0.00046 3.14018 3.14053 -0.00201 -0.00115 3.14031 3.14012 -0.00160 0.00035 -3.14049 -3.14112 0.00123 0.00033 -0.00008 0.00005 -0.00004 -0.00045 -0.00020 -0.00006 -0.00034 -0.00008 -0.00035 -0.00013 -0.00009 -0.00013 -0.00003 -0.00010 0.00014 -0.00010 0.00004 0.00005 -0.00006 -0.00023 0.00029 0.00016 -0.00036 0.00020 -0.00009 -0.00001 0.00010 0.00000 0.00006 -0.00006 0.00004 -0.00001 -0.00003 -0.00012 -0.00016 0.00027 -0.00002 0.00003 0.00003 0.00004 0.00001 0.00002 -0.00003 -0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00003 0.00003 -0.00002 0.00003 0.00001 0.00002 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00007 0.00007 -0.00001 0.00004 -0.00008 0.00035 0.00003 0.00005 0.00005 0.00033 0.00025 0.00006 0.00006 0.00003 0.00006 0.00029 0.00004 0.00009 -0.00011 0.00022 -0.00085 0.00063 0.00040 -0.00033 -0.00006 -0.00014 0.00036 -0.00023 0.00000 -0.00014 0.00015 0.00000 -0.00011 0.00012 0.00031 -0.00050 0.00019 0.00064 0.00027 -0.00083 0.00023 -0.00077 0.00029 -0.00017 0.00000 -0.00022 -0.00005 0.00115 -0.00009 0.00070 -0.00053 -0.00008 0.00014 0.00033 0.00056 0.00242 0.00204 0.00199 0.00161 0.00014 -0.00009 -0.00009 -0.00032 -0.00002 -0.00020 0.00020 0.00003 0.00038 -0.00026 0.00012 -0.00004 -0.00131 -0.00026 -0.00012 -0.00051 -0.00026 -0.00069 -0.00019 -0.00024 -0.00033 -0.00006 -0.00024 0.00066 -0.00036 0.00035 0.00002 -0.00030 -0.00002 0.00032 0.00035 -0.00105 0.00069 -0.00017 -0.00021 0.00038 0.00004 0.00027 -0.00032 0.00011 -0.00010 -0.00001 -0.00064 0.00015 0.00049 -0.00028 0.00037 0.00293 0.00250 0.00130 0.00087 -0.00147 -0.00121 0.00027 0.00054 -0.00248 -0.00198 -0.00171 -0.00120 0.00063 0.00030 -0.00009 -0.00042 -0.00104 -0.00037 -0.00030 0.00037 0.00058 0.00085 0.00092 0.00119 -0.00021 -0.00049 -0.00047 -0.00075 0.00045 -0.00020 0.00011 0.00000 -0.00139 0.00009 -0.00009 -0.00047 -0.00021 -0.00036 0.00007 -0.00018 -0.00027 -0.00004 -0.00018 0.00095 -0.00034 0.00044 -0.00010 -0.00010 -0.00086 0.00096 0.00076 -0.00137 0.00061 -0.00032 0.00016 0.00016 0.00004 0.00013 -0.00017 0.00010 -0.00021 0.00011 -0.00033 -0.00035 0.00068 0.00036 0.00064 0.00209 0.00272 0.00052 0.00115 -0.00164 -0.00121 0.00004 0.00048 -0.00134 -0.00207 -0.00101 -0.00174 0.00055 0.00045 0.00024 0.00014 0.00138 0.00167 0.00170 0.00199 0.00072 0.00076 0.00083 0.00087 -0.00023 -0.00069 -0.00027 -0.00073 2.38443 2.62868 1.88401 2.38405 2.74332 2.58975 1.93920 2.78506 2.65138 2.81214 2.69175 2.07129 2.62914 2.06154 2.06763 1.88428 2.20743 1.96813 2.10762 2.10579 2.15490 2.02250 2.05030 2.27304 1.95985 2.14193 2.04073 2.10052 2.06037 2.12206 2.10075 2.09100 2.04520 2.14699 2.12007 2.00088 2.16223 0.00041 3.14136 3.13939 -0.00178 -0.00080 3.14122 0.00109 -3.14078 3.14117 -0.00070 -3.13973 0.00137 0.00157 -3.14052 -0.00040 3.14141 3.14147 0.00009 0.00092 -3.14134 -3.14096 -0.00003 -0.00043 3.14108 3.14095 -0.00073 0.00012 -3.14118 -3.14139 0.00050 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000450 0.000133 0.005275 0.001663 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.961413e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 2 3 4 4 4 5 5 5 7 7 8 8 9 6 10 15 10 6 9 12 6 7 10 8 11 9 13 14 1.2615 1.3911 0.9969 1.2616 1.4524 1.3704 1.0262 1.474 1.4032 1.4883 1.4244 1.0962 1.3914 1.0909 1.0942 -DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 10 6 6 9 6 6 7 1 1 4 5 5 8 7 7 9 4 4 8 2 2 3 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 15 9 12 12 7 10 10 4 5 5 8 11 11 9 13 13 8 14 14 3 5 5 107.907 126.4961 112.7404 120.7633 120.6583 123.5158 115.8259 117.4303 130.314 112.2557 122.7419 116.9161 120.3421 118.0483 121.5776 120.3741 119.7994 117.1932 123.0074 121.49 114.6622 123.8478 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003 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 15 15 9 9 12 12 6 6 12 12 7 7 10 10 6 6 10 10 6 6 7 7 5 5 11 11 7 7 13 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 10 10 6 6 6 6 9 9 9 9 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 9 9 9 3 5 1 5 1 5 8 14 8 14 1 4 1 4 8 11 8 11 2 3 2 3 9 13 9 13 4 14 4 0.0029 179.9498 179.7536 -0.258 -0.0756 179.9128 0.1566 -179.8842 179.9733 -0.0675 -179.8167 0.1969 0.1474 -179.8391 -0.054 179.9637 179.9794 -0.0029 -0.0265 -180.081 -180.0609 -0.1154 -0.0659 179.9268 179.9158 -0.0915 0.0199 -179.9368 -179.9729 -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 0 134.0691 AuxInfo=1/0/N:8,7,9,5,6,10,4,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.1,10.1/rA:15O1OO1NC3C3C3C3C3C3HHHHH/rB:;;;;s1s4s5;s5;s7;s4s8;s2s3s5;s7;s4;s8;s9;s2;/rC:;;;;;;;;;;;;;;; 0.000000 2.607383 0.000000 4.072978 2.286910 0.000000 2.306060 4.155441 4.786242 0.000000 2.377741 2.300734 2.377105 2.439505 0.000000 1.228601 2.808560 3.686086 1.387314 1.498155 0.000000 3.567854 3.478940 2.841317 2.754062 1.342309 2.454261 0.000000 4.054036 4.680040 4.268035 2.355951 2.426227 2.825441 1.443103 0.000000 3.561009 4.916423 5.024573 1.372163 2.797428 2.432249 2.403514 1.337086 0.000000 2.933008 1.349433 1.217681 3.809293 1.464979 2.602691 2.402975 3.752285 4.260930 0.000000 4.495007 3.850148 2.615847 3.836944 2.130485 3.465365 1.085459 2.158819 3.354601 2.630949 0.000000 2.559652 4.817008 5.688021 1.015822 3.373505 2.077445 3.769561 3.253220 2.050298 4.658696 4.851661 0.000000 5.137417 5.606189 4.910185 3.348548 3.387676 3.908816 2.183093 1.083461 2.115874 4.586034 2.451171 4.157852 0.000000 4.395350 5.962152 6.093292 2.090202 3.878842 3.373532 3.411935 2.129107 1.082516 5.342945 4.276412 2.321822 2.492138 0.000000 3.462793 0.980993 2.433125 5.129145 3.181582 3.770821 4.270987 5.556168 5.872530 1.943832 4.468495 5.776119 6.432797 6.927098 0.000000 2.4406885 1.1936789 0.8254098 -10.01277 -9.97394 -9.93530 -9.93024 -9.92300 -1.03432 -0.97626 -0.95110 -0.90338 -0.77616 -0.71961 -0.64261 -0.60776 -0.57829 -0.52119 -0.48344 -0.46187 -0.45552 -0.42234 -0.40607 -0.39803 -0.38285 -0.36341 -0.34494 -0.32842 -0.31831 -0.29381 -0.27491 -0.23524 -0.21027 -0.20495 -0.09636 -0.03863 -0.01227 0.03381 0.04962 0.08918 0.10087 0.10528 0.13591 0.16703 0.17213 0.18050 0.19976 0.21714 0.23195 0.23590 0.25980 0.27690 0.29659 0.31362 0.32021 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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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.13246 0.85921 0.97197 0.84666 1.25219 1.12080 1.03054 0.37914 0.25008 0.36522 1.13233 0.85936 0.95797 0.86979 1.06919 1.16712 1.23354 0.25178 0.35683 0.46946 1.13246 0.85922 0.97294 0.84135 1.24447 1.11024 1.05027 0.36779 0.29611 0.35514 1.15915 0.83110 0.83759 0.69173 0.99968 1.00701 1.13202 0.08393 0.13587 0.44555 1.17426 0.81394 0.75656 0.42145 0.90546 0.92110 0.81935 -0.01413 -0.12088 0.23372 1.17441 0.81401 0.78795 0.18834 0.84741 0.91203 0.77881 0.12371 0.13023 0.16293 1.17441 0.81397 0.76162 0.53485 0.93005 0.97132 0.71358 0.03523 0.12872 0.20239 1.17425 0.81423 0.74740 0.48494 0.91221 0.94251 0.81614 -0.02654 0.08013 0.25095 1.17436 0.81419 0.76692 0.43258 0.95640 0.87775 0.78049 0.11885 0.05577 0.20717 1.17449 0.81391 0.80722 0.17357 0.93113 0.81231 0.76398 0.15528 0.10322 0.14851 0.51543 0.20687 0.49186 0.16940 0.51588 0.24260 0.51888 0.22734 0.48021 0.14115 4.3328 1.1015 1.0173 4.5849 -40.6371 -61.6571 -58.6534 1.9234 -3.3528 1.7605 13.0121 -8.0079 -5.0042 1.9234 -3.3528 1.7605 9.2026 19.6860 -2.2689 21.8315 -32.3049 10.2576 -5.6350 -3.3570 4.3848 -1.6160 -804.8280 -537.7841 -76.4528 50.5925 -38.3140 -5.4139 1.6718 1.3830 -1.4741 -245.7375 -195.2531 -104.9941 7.6970 -4.6592 -3.8017 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.0691 AuxInfo=1/0/N:8,7,9,5,6,10,4,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.1,10.1/rA:15O1OO1NC3C3C3C3C3C3HHHHH/rB:;;;;s1s4s5;s5;s7;s4s8;s2s3s5;s7;s4;s8;s9;s2;/rC:;;;;;;;;;;;;;;; 0.000000 2.791352 0.000000 4.382942 2.315247 0.000000 2.321478 4.318970 4.857159 0.000000 2.484043 2.424502 2.428640 2.429832 0.000000 1.261546 2.882919 3.770008 1.452438 1.474036 0.000000 3.706587 3.683716 2.810522 2.743064 1.403159 2.500193 0.000000 4.178344 4.903550 4.233980 2.389402 2.481861 2.926012 1.424376 0.000000 3.612378 5.133728 5.069965 1.370387 2.837955 2.520951 2.414284 1.391426 0.000000 3.124497 1.391143 1.261584 3.844735 1.488310 2.609705 2.450191 3.795154 4.320999 0.000000 4.604948 3.952734 2.399350 3.839145 2.136118 3.474164 1.096173 2.192697 3.414071 2.573366 0.000000 2.436458 4.909939 5.755021 1.026228 3.336894 2.077275 3.768646 3.325128 2.090397 4.660573 4.864518 0.000000 5.268323 5.857776 4.870542 3.379995 3.469597 4.016947 2.201458 1.090942 2.159008 4.651519 2.549449 4.235107 0.000000 4.428656 6.194158 6.149104 2.108524 3.930276 3.472741 3.433729 2.189119 1.094241 5.414735 4.359346 2.397101 2.539248 0.000000 3.751463 0.996916 2.360085 5.301010 3.266761 3.873565 4.390601 5.701923 6.055453 1.944726 4.451194 5.906817 6.591620 7.130041 0.000000 2.2904045 1.1640559 0.7718027 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= 109 109 109 109 109 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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= 2485 NPrTT= 13105 LenC2= 2377 LenP2D= 8837. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 1.41D-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= 109 109 109 109 109 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -511.182508254034 -511.235365802322 -0.052857548288 -511.321262526428 -0.085896724106 -509.015102329046 2.306160197382 -511.143883294268 -2.128780965222 -511.388873768535 -0.244990474268 -511.350428511478 0.038445257058 -511.433966923200 -0.083538411723 -511.440011380039 -0.006044456839 -511.440651204026 -0.000639823987 -511.440679318297 -0.000028114271 -511.440683737482 -0.000004419186 -511.440680061395 0.000003676087 -511.440679278617 0.000000782779 -511.440680282781 -0.000001004164 -511.440680277703 0.000000005078 -511.440680286347 -0.000000008645 -511.440680286560 -0.000000000213 -511.440680286643 -0.000000000083 -511.440680286653 -0.000000000010 -511.440680286647 0.000000000006 -511.440680287 21 5.100020458097e+02 -2.208813806408e+03 6.821570627573e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19640866. IVT= 56200 IEndB= 56200 NGot= 402653184 MDV= 383958420 LenX= 383958420 LenY= 383945879 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. 1.70463789e+00 4.33359718e-01 4.00247082e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 8 8 7 6 6 6 6 6 6 1 1 1 1 1 -0.008093218 -0.056004619 -0.008459528 -0.014065228 -0.022273495 0.015777110 -0.034844341 0.044769312 -0.016400831 0.020109046 0.004006724 0.000269837 0.011040766 -0.025668408 -0.002181168 -0.029799734 0.035675627 0.005447153 0.034862792 0.036279618 0.001758242 -0.025160578 0.039821713 0.003558263 0.024149723 -0.025248651 -0.002296936 0.032832008 -0.029071666 0.003901221 -0.007892216 0.003819509 -0.000528695 -0.002782070 -0.009818070 -0.000857202 0.004892012 0.003599885 0.000550691 0.007792542 -0.000390488 0.000166419 -0.013041503 0.000503008 -0.000704576 0.056004619 0.020806927 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -511.458079535201 -511.460459954861 -0.002380419661 -511.460461413582 -0.000001458720 -511.460456016152 0.000005397430 -511.460477088748 -0.000021072596 -511.460477889897 -0.000000801150 -511.460430641767 0.000047248130 -511.460430752348 -0.000000110581 -511.460430681924 0.000000070424 -511.460430789915 -0.000000107991 -511.460430792410 -0.000000002494 -511.460430792590 -0.000000000181 -511.460430792679 -0.000000000089 -511.460430792677 0.000000000002 -511.460430792673 0.000000000004 -511.460430793 15 5.091853074309e+02 -2.186099310575e+03 6.712766444565e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19639740. IVT= 56200 IEndB= 56200 NGot= 402653184 MDV= 383958420 LenX= 383958420 LenY= 383945879 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 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 -18.805515 -18.759211 -18.742037 -14.077346 -10.037687 -10.021816 -9.990556 -9.947741 -9.945367 -9.935980 -1.014119 -0.963853 -0.929314 -0.895184 -0.771192 -0.718592 -0.636464 -0.604645 -0.571613 -0.521293 -0.478200 -0.461850 -0.450233 -0.415347 -0.406747 -0.388409 -0.386456 -0.367256 -0.348348 -0.331522 -0.320998 -0.293153 -0.267308 -0.232307 -0.214555 -0.213573 -0.113530 -0.052803 -0.022367 0.032720 0.046797 0.082818 0.085183 0.101153 0.122572 0.146998 0.159596 0.164792 0.184464 0.205625 0.223587 0.231493 0.255334 0.274288 0.283413 0.290327 0.314724 0.321906 0.337252 0.345145 0.349072 0.364571 0.382352 0.384073 0.405391 0.433381 0.443153 0.473162 0.487823 0.505830 0.543263 0.562767 0.565802 0.584301 0.615093 0.659788 0.662339 0.714014 0.749389 0.770960 0.782165 0.792266 0.807625 0.810494 0.812684 0.855590 0.898038 0.933619 0.983232 1.009702 1.044749 1.074804 1.097618 1.134352 1.215990 1.305104 1.403154 1.583624 1.711638 1.732284 22.240310 22.441156 22.518837 22.552528 22.617869 22.703154 31.421388 41.467991 41.548075 41.564469 29.115666 29.117324 29.117167 22.044493 15.957178 15.957294 15.956529 15.954828 15.954090 15.955080 2.497759 2.368812 2.833590 2.186614 1.653115 1.790797 1.684594 1.588237 1.774151 1.560776 1.567026 1.595575 1.363636 1.243802 2.353647 1.748171 1.565798 1.681388 2.051091 2.319039 1.494447 1.459753 2.340648 2.461514 2.446710 1.832315 1.689897 2.077655 1.983983 1.196416 1.589942 2.180861 1.692528 1.313180 1.553386 2.259835 1.927073 1.739785 1.596598 1.385525 1.493590 1.214566 1.405726 1.253042 1.858173 2.349662 1.336382 1.963440 1.449399 2.641691 1.365458 2.404192 2.239495 1.543640 2.322742 1.838493 1.563029 1.680313 3.186467 2.414587 2.359304 3.032833 2.056352 2.912363 2.530999 2.682129 2.291611 2.456821 2.586039 2.680001 2.828553 2.638650 2.592111 2.794963 2.542487 2.921925 2.839484 2.952531 2.892678 2.775599 2.899054 3.019697 2.657208 2.817405 2.689478 3.363366 3.136496 4.888741 5.193633 5.184972 57.411374 57.403595 57.400969 57.400337 57.390539 57.387308 80.074627 105.853570 105.841900 105.842827 5.091853074309D+02 PT568S Sat Jun 3 14:38:11 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O N C C C C C C H H H H H -0.208276 -0.367369 -0.230000 -0.323633 0.089173 0.080159 -0.266135 -0.196224 -0.184473 0.116400 0.277701 0.338743 0.241523 0.253774 0.378638 0.00000 -10.02182 -9.99056 -9.94774 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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 N 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.13253 0.85915 0.97589 0.86112 1.28140 1.05660 1.03518 0.41847 0.22974 0.37643 1.13240 0.85929 0.96002 0.89184 1.02926 1.14801 1.25918 0.23418 0.36307 0.50565 1.13253 0.85917 0.97392 0.86033 1.23721 1.10343 1.03434 0.39542 0.29088 0.38750 1.15926 0.83104 0.84004 0.72206 0.99117 1.00107 1.10282 0.12748 0.13374 0.44360 1.17430 0.81402 0.75033 0.45731 0.88539 0.90307 0.83125 -0.02659 -0.13610 0.26197 1.17453 0.81397 0.78651 0.25212 0.81300 0.90679 0.76744 0.11720 0.09675 0.17061 1.17447 0.81400 0.76455 0.55112 0.93487 0.95832 0.68950 0.00725 0.12859 0.19724 1.17429 0.81426 0.74723 0.51156 0.90928 0.92714 0.81125 -0.02995 0.07986 0.25833 1.17445 0.81423 0.77144 0.46023 0.95036 0.87107 0.75063 0.11490 0.05355 0.20599 1.17462 0.81392 0.80601 0.22709 0.90726 0.80555 0.73475 0.13798 0.08424 0.17544 0.50677 0.20713 0.48651 0.17127 0.51148 0.24384 0.51268 0.23227 0.47384 0.14701 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O N C C C C C C H H H H H -0.226509 -0.382923 -0.274726 -0.352280 0.085037 0.101071 -0.219921 -0.203251 -0.166845 0.133144 0.286105 0.342222 0.244678 0.255046 0.379151 0.00000 1.88428422e+00 5.85283439e-01 -4.78531971e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.7894 1.4876 -0.1216 5.0166 -39.9821 -64.2321 -58.4849 2.3270 -0.2841 -0.2063 14.2509 -9.9991 -4.2518 2.3270 -0.2841 -0.2063 8.9852 24.4362 -10.6651 25.4595 -28.8343 -4.2211 -6.8200 -2.7108 -4.0688 2.0913 -810.4758 -601.9445 -60.2124 51.6493 9.6992 -1.0811 -7.0829 17.9568 -8.3021 -271.9756 -202.0528 -110.3029 -6.4930 7.8645 -5.7816 0 -511.4604308 3.219E-9 2.001E-4 10.595199,-7.4340747,-3.1611243,1.7300993,-0.2112178,-0.1533589 C01 [X(C6H5N1O3)] 1.8842842 0.5852834 -0.0478532 @ -0.000318293 -0.000227485 0.000026028 0.000072908 0.000154160 -0.000014033 -0.000124525 -0.000118929 -0.000037032 -0.000247264 -0.000021875 -0.000079921 -0.000346331 -0.000185035 -0.000068566 0.000716555 0.000711194 0.000058390 0.000164523 0.000036202 0.000020270 -0.000096238 -0.000106261 -0.000040981 -0.000131950 -0.000044225 0.000069498 0.000465141 -0.000037668 0.000082510 0.000003322 -0.000103317 -0.000020650 -0.000029211 0.000048253 -0.000010639 0.000034941 -0.000056325 0.000027011 -0.000095713 0.000018064 -0.000007172 -0.000067864 -0.000066752 -0.000004712 134.0691 AuxInfo=1/0/N:8,7,9,5,6,10,4,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.1,10.1/rA:15O1OO1NC3C3C3C3C3C3HHHHH/rB:;;;;s1s4s5;s5;s7;s4s8;s2s3s5;s7;s4;s8;s9;s2;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000069114 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C6H5NO3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 134.0691 0 1 AuxInfo=1/0/N:8,7,9,5,6,10,4,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.1,10.1/rA:15O1OO1NC3C3C3C3C3C3HHHHH/rB:;;;;s1s4s5;s5;s7;s4s8;s2s3s5;s7;s4;s8;s9;s2;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11052.inp" -scrdir="/scratch/" chk=000069114-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 000069114 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 14 12 12 12 12 12 12 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 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 (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| 0.000714 0.000200 0.008307 0.002438 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.486602e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 494.1769558207 110 260 110 36 36 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.0691 AuxInfo=1/0/N:8,7,9,5,6,10,4,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.1,10.1/rA:15O1OO1NC3C3C3C3C3C3HHHHH/rB:;;;;s1s4s5;s5;s7;s4s8;s2s3s5;s7;s4;s8;s9;s2;/rC:;;;;;;;;;;;;;;; 0.000000 2.791352 0.000000 4.382942 2.315247 0.000000 2.321478 4.318970 4.857158 0.000000 2.484043 2.424502 2.428640 2.429832 0.000000 1.261546 2.882919 3.770008 1.452438 1.474036 0.000000 3.706586 3.683715 2.810521 2.743063 1.403158 2.500192 0.000000 4.178343 4.903550 4.233980 2.389402 2.481861 2.926012 1.424376 0.000000 3.612378 5.133728 5.069965 1.370387 2.837955 2.520950 2.414283 1.391425 0.000000 3.124498 1.391143 1.261584 3.844735 1.488310 2.609705 2.450191 3.795154 4.320999 0.000000 4.604948 3.952734 2.399350 3.839144 2.136118 3.474164 1.096173 2.192697 3.414070 2.573366 0.000000 2.436458 4.909939 5.755021 1.026228 3.336894 2.077275 3.768646 3.325128 2.090397 4.660573 4.864518 0.000000 5.268323 5.857776 4.870542 3.379995 3.469597 4.016947 2.201459 1.090941 2.159008 4.651519 2.549449 4.235107 0.000000 4.428656 6.194158 6.149104 2.108524 3.930277 3.472741 3.433729 2.189120 1.094241 5.414736 4.359346 2.397101 2.539248 0.000000 3.751463 0.996916 2.360085 5.301010 3.266761 3.873565 4.390601 5.701922 6.055452 1.944726 4.451194 5.906817 6.591620 7.130042 0.000000 C6H5NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.0691 AuxInfo=1/0/N:8,7,9,5,6,10,4,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.1,10.1/rA:15O1OO1NC3C3C3C3C3C3HHHHH/rB:;;;;s1s4s5;s5;s7;s4s8;s2s3s5;s7;s4;s8;s9;s2;/rC:;;;;;;;;;;;;;;; 2.2904048 1.1640560 0.7718028 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= 2485 NPrTT= 13105 LenC2= 2377 LenP2D= 8837. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 1.41D-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= 109 109 109 109 109 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -511.204405291122 -511.166029616047 0.038375675075 -511.151531921227 0.014497694820 -509.173218984642 1.978312936585 -509.173195367332 0.000023617311 -509.509037941935 -0.335842574603 -509.869183899014 -0.360145957079 -508.674242555161 1.194941343852 -511.350957004897 -2.676714449736 -511.110506249754 0.240450755144 -511.342623561195 -0.232117311441 -511.418476187082 -0.075852625887 -511.458224130145 -0.039747943064 -511.460084008211 -0.001859878066 -511.460391812757 -0.000307804546 -511.460423283584 -0.000031470827 -511.460428971405 -0.000005687821 -511.460429098247 -0.000000126842 -511.460429119013 -0.000000020766 -511.460429122624 -0.000000003611 -511.460429123028 -0.000000000404 -511.460429123110 -0.000000000082 -511.460429123125 -0.000000000015 -511.460429123 23 5.091853103479e+02 -2.186099380532e+03 6.712766852403e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=19639920. IVT= 56380 IEndB= 56380 NGot= 402653184 MDV= 383958240 LenX= 383958240 LenY= 383945699 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 402652920 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=19631057. 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 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 5.55D-15 2.08D-09 XBig12= 3.64D+02 1.60D+01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 5.55D-15 2.08D-09 XBig12= 1.17D+02 2.56D+00. 45 vectors produced by pass 2 Test12= 5.55D-15 2.08D-09 XBig12= 6.53D-01 1.39D-01. 45 vectors produced by pass 3 Test12= 5.55D-15 2.08D-09 XBig12= 4.68D-04 3.00D-03. 39 vectors produced by pass 4 Test12= 5.55D-15 2.08D-09 XBig12= 1.11D-07 5.96D-05. 10 vectors produced by pass 5 Test12= 5.55D-15 2.08D-09 XBig12= 1.05D-11 4.56D-07. 2 vectors produced by pass 6 Test12= 5.55D-15 2.08D-09 XBig12= 9.85D-16 4.44D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 231 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 82.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 116.937 3.961 96.431 -0.010 0.018 32.718 238.589 8.651 240.787 -0.060 0.002 46.584 (Enter /mnt/data/applications/G09/g09/l716.exe) PT326.200S Sat Jun 3 14:39:38 2017 -18.80552 -18.75921 -18.74204 -14.07734 -10.03769 -10.02182 -9.99056 -9.94774 -9.94537 -9.93598 -1.01412 -0.96385 -0.92931 -0.89518 -0.77119 -0.71859 -0.63646 -0.60464 -0.57161 -0.52129 -0.47820 -0.46185 -0.45023 -0.41535 -0.40675 -0.38841 -0.38646 -0.36726 -0.34835 -0.33152 -0.32100 -0.29315 -0.26731 -0.23231 -0.21455 -0.21357 -0.11353 -0.05280 -0.02237 0.03272 0.04680 0.08282 0.08518 0.10115 0.12257 0.14700 0.15960 0.16480 0.18447 0.20563 0.22359 0.23150 0.25533 0.27429 0.28343 0.29033 0.31474 0.32190 0.33725 0.34514 0.34906 0.36457 0.38236 0.38407 0.40539 0.43338 0.44316 0.47316 0.48782 0.50583 0.54326 0.56277 0.56580 0.58430 0.61509 0.65979 0.66234 0.71402 0.74939 0.77096 0.78217 0.79227 0.80763 0.81049 0.81268 0.85559 0.89804 0.93362 0.98324 1.00971 1.04476 1.07480 1.09763 1.13435 1.21599 1.30511 1.40316 1.58362 1.71164 1.73228 22.24031 22.44116 22.51884 22.55253 22.61787 22.70315 31.42139 41.46799 41.54807 41.56447 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O N C C C C C C H H H H H -0.226519 -0.382928 -0.274725 -0.352284 0.085043 0.101101 -0.219925 -0.203253 -0.166851 0.133135 0.286108 0.342220 0.244678 0.255047 0.379153 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O O N C C C C C C -0.226519 -0.003775 -0.274725 -0.010063 0.085043 0.101101 0.066183 0.041425 0.088196 0.133135 0.00000 -1.88767479e+00 -5.76182672e-01 2.14975405e-03 1.16936837e+02 3.96132376e+00 9.64309149e+01 -1.02540319e-02 1.79169184e-02 3.27184347e+01 -0.0013 -0.0009 -0.0009 0.6344 5.0646 9.6111 35.8064 102.4990 206.3844 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 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 35.7939 102.4946 206.3844 214.8262 352.1500 368.7745 405.9419 509.5491 529.4548 547.0264 588.4279 612.0090 693.1635 697.3471 756.1159 767.1914 809.5691 851.6198 946.6991 995.7742 1014.6913 1025.3306 1067.9034 1139.7001 1166.5852 1234.7362 1318.0294 1352.4161 1404.0791 1449.1700 1551.2639 1595.1836 1602.3575 1663.3998 3147.2308 3161.2900 3201.5933 3499.7189 3501.8071 10.3815 5.2620 7.4900 5.0558 9.4288 9.5708 3.5235 2.5375 6.3310 7.9058 5.2147 1.3446 3.2473 5.3888 1.8961 1.4363 2.3880 6.4560 1.3263 1.3978 7.1168 3.4072 2.1520 1.3145 1.9614 1.3205 1.8126 3.9090 1.8456 2.6859 6.5183 3.9680 8.3070 7.4735 1.0912 1.0919 1.0987 1.0638 1.0779 0.0078 0.0326 0.1880 0.1375 0.6889 0.7669 0.3421 0.3882 1.0456 1.3938 1.0638 0.2967 0.9193 1.5440 0.6387 0.4981 0.9221 2.7587 0.7003 0.8166 4.3172 2.1105 1.4460 1.0060 1.5727 1.1861 1.8552 4.2125 2.1437 3.3234 9.2418 5.9490 12.5664 12.1834 6.3680 6.4294 6.6355 7.6769 7.7877 5.9912 4.8605 5.8770 1.2597 0.9853 7.3083 5.3383 9.5079 9.9661 16.7800 48.4713 112.7010 80.5095 7.7291 0.0241 152.7513 6.7600 0.5108 2.0718 1.9705 115.9605 127.0771 27.2065 10.2974 77.3274 52.7121 62.8681 25.4080 0.5086 34.4939 179.1792 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