Gaussian 09 GINC-KIMIK2023 CBGUSER 000235532 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 122.0584 0 1 AuxInfo=1/0/N:7,6,8,9,5,4,1,2,3/CRV:4.3,9.1/rA:20OOO1NCCCCC3HHHHHHHHHHH/rB:;;;s4;s5;s5;s1s6;s2s3s5;s6;s6;s7;s7;s7;s8;s8;s4;s4;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14005.inp" -scrdir="/scratch/" chk=000235532.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 000235532 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 19 9 20 9 5 17 18 6 7 9 8 10 11 12 13 14 15 16 1.4336 0.9762 1.3747 0.9965 1.207 1.4861 1.0153 1.0189 1.5394 1.5385 1.5468 1.5347 1.1083 1.1098 1.0985 1.0974 1.0961 1.1066 1.1049 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 5 5 17 4 4 4 6 6 7 5 5 5 8 8 10 5 5 5 12 12 13 1 1 1 6 6 15 2 2 3 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 19 20 17 18 18 6 7 9 7 9 9 8 10 11 10 11 11 12 13 14 13 14 14 6 15 16 15 16 16 3 5 5 110.6957 112.2836 111.5184 111.8462 108.3489 109.8776 113.7069 104.4198 110.3057 112.5699 105.8282 113.1044 110.2524 109.2145 109.0347 109.4062 105.5494 112.0481 111.949 111.4838 106.9259 107.3191 106.8027 109.42 102.9799 109.8482 112.6497 111.8086 109.7665 119.6279 112.143 128.1862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 19 20 20 17 17 17 18 18 18 4 4 4 7 7 7 9 9 9 4 4 4 6 6 6 9 9 9 4 4 6 6 7 7 5 5 5 10 10 10 11 11 11 1 1 1 2 2 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 9 9 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 6 15 16 3 5 6 7 9 6 7 9 8 10 11 8 10 11 8 10 11 12 13 14 12 13 14 12 13 14 2 3 2 3 2 3 1 15 16 1 15 16 1 15 16 68.7061 -171.2743 -54.3908 1.5711 179.3817 -56.0008 68.1787 -176.9559 -177.5103 -53.3308 61.5347 -49.3013 73.0669 -171.3904 -175.433 -53.0648 62.4779 66.6139 -171.0179 -55.4751 58.937 179.0604 -61.3655 -177.1151 -56.9917 62.5824 -55.0911 65.0323 -175.3936 131.001 -51.4204 11.8533 -170.5681 -108.708 68.8706 179.8158 65.9139 -58.2575 56.7707 -57.1312 178.6974 -58.2025 -172.1044 63.7242 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 105 120 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 20 20 20 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= 2926 NPrTT= 14757 LenC2= 2847 LenP2D= 10347. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 3.20D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00119 0.00250 0.00302 0.00430 0.00618 0.01218 0.02064 0.02169 0.03657 0.04111 0.04761 0.04886 0.04992 0.05412 0.05532 0.05709 0.06006 0.07186 0.08534 0.11682 0.12248 0.13738 0.13926 0.14434 0.15523 0.15995 0.16011 0.16100 0.16318 0.16622 0.17194 0.21724 0.23247 0.23707 0.25145 0.27116 0.28408 0.29078 0.30641 0.32696 0.32810 0.33074 0.33209 0.33872 0.34111 0.34308 0.35173 0.41140 0.44662 0.45812 0.48370 0.48990 0.51704 0.85862 RFO step: Lambda=-1.37953376D-07. 1 2 3 0.00174351 0.00000335 0.00000000 0.00000325 0.00000009 0.00000009 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 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 2.78435 1.87251 2.64548 1.88107 2.36405 2.78266 1.93120 1.93515 2.94657 2.96498 2.90302 2.90653 2.09319 2.09175 2.08769 2.08633 2.08949 2.07806 2.10021 1.89771 1.90232 2.00014 1.99979 2.00177 1.92388 1.97145 1.86007 1.90535 1.94583 1.85650 1.98296 1.88094 1.90289 1.89043 1.92314 1.88034 1.92806 1.95057 1.89744 1.90349 1.89052 1.89248 1.94791 1.83675 1.92922 1.91962 1.93105 1.89649 2.12532 1.95969 2.19693 1.08578 -3.11577 -1.07128 -0.00744 3.08351 -1.32951 0.80713 2.83955 2.58675 -1.55980 0.47262 -1.01731 1.07736 3.11369 3.09081 -1.09771 0.93861 1.04482 3.13949 -1.10738 0.99114 3.11388 -1.08108 3.13811 -1.02234 1.06589 -1.04339 1.07935 -3.11561 2.90394 -0.29079 0.80388 -2.39085 -1.27147 1.81699 3.04746 1.01565 -1.07969 0.95818 -1.07363 3.11421 -1.09465 -3.12646 1.06138 0.00001 -0.00003 -0.00016 -0.00001 0.00008 0.00009 0.00002 0.00003 0.00000 -0.00006 -0.00004 -0.00002 -0.00002 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00002 -0.00002 -0.00002 -0.00003 0.00002 0.00002 0.00000 0.00000 -0.00001 0.00004 0.00001 0.00003 -0.00003 -0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00003 -0.00001 -0.00002 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00003 -0.00022 0.00003 0.00005 -0.00003 -0.00005 -0.00001 0.00012 -0.00033 0.00010 -0.00004 -0.00002 -0.00001 -0.00002 0.00001 -0.00003 0.00000 -0.00001 0.00007 0.00006 -0.00009 -0.00023 0.00017 0.00004 -0.00013 0.00006 0.00005 -0.00023 0.00022 -0.00004 0.00022 -0.00029 -0.00007 0.00014 0.00004 0.00027 0.00019 0.00008 -0.00020 -0.00010 -0.00025 0.00004 0.00001 -0.00005 -0.00003 0.00005 -0.00002 -0.00013 0.00009 0.00006 -0.00056 -0.00057 -0.00061 -0.00048 -0.00016 -0.00257 -0.00258 -0.00234 -0.00247 -0.00248 -0.00224 0.00047 0.00051 0.00053 0.00058 0.00062 0.00064 0.00042 0.00046 0.00047 0.00073 0.00079 0.00064 0.00072 0.00078 0.00063 0.00059 0.00065 0.00051 0.00182 0.00215 0.00187 0.00220 0.00181 0.00214 0.00016 0.00014 0.00015 -0.00005 -0.00007 -0.00006 -0.00013 -0.00015 -0.00014 -0.00001 -0.00004 -0.00029 -0.00006 0.00007 0.00035 0.00004 0.00009 0.00012 -0.00028 -0.00017 -0.00010 -0.00007 0.00011 0.00005 -0.00001 0.00006 -0.00001 0.00004 0.00003 0.00014 -0.00020 0.00006 -0.00034 0.00037 -0.00003 0.00008 0.00007 -0.00044 -0.00009 -0.00012 -0.00002 0.00031 -0.00001 -0.00006 -0.00010 0.00021 -0.00002 0.00021 -0.00019 -0.00011 -0.00010 -0.00002 -0.00003 -0.00004 0.00001 0.00011 -0.00004 0.00023 -0.00014 -0.00006 -0.00051 -0.00053 -0.00062 0.00007 0.00062 -0.00296 -0.00262 -0.00269 -0.00229 -0.00194 -0.00202 -0.00002 -0.00012 -0.00008 -0.00028 -0.00039 -0.00035 0.00005 -0.00006 -0.00002 -0.00028 -0.00039 -0.00039 0.00023 0.00012 0.00012 -0.00030 -0.00041 -0.00042 0.00061 0.00119 0.00035 0.00093 0.00057 0.00114 0.00070 0.00075 0.00072 0.00081 0.00085 0.00082 0.00097 0.00102 0.00099 -0.00001 -0.00007 -0.00052 -0.00003 0.00013 0.00032 -0.00001 0.00008 0.00023 -0.00061 -0.00006 -0.00014 -0.00009 0.00010 0.00002 0.00000 0.00004 -0.00001 0.00003 0.00010 0.00021 -0.00029 -0.00017 -0.00017 0.00041 -0.00016 0.00014 0.00012 -0.00067 0.00013 -0.00016 0.00021 0.00002 -0.00008 0.00008 -0.00006 0.00047 0.00017 0.00028 -0.00039 -0.00021 -0.00036 0.00002 -0.00002 -0.00010 -0.00002 0.00016 -0.00006 0.00010 -0.00005 -0.00001 -0.00107 -0.00110 -0.00122 -0.00041 0.00046 -0.00553 -0.00519 -0.00504 -0.00475 -0.00441 -0.00426 0.00045 0.00039 0.00044 0.00030 0.00024 0.00029 0.00046 0.00040 0.00045 0.00045 0.00040 0.00025 0.00096 0.00090 0.00075 0.00029 0.00024 0.00009 0.00242 0.00333 0.00222 0.00313 0.00237 0.00328 0.00086 0.00089 0.00087 0.00076 0.00078 0.00077 0.00084 0.00086 0.00085 2.78434 1.87244 2.64496 1.88105 2.36418 2.78298 1.93119 1.93522 2.94681 2.96436 2.90296 2.90639 2.09310 2.09185 2.08772 2.08633 2.08953 2.07806 2.10024 1.89780 1.90253 1.99985 1.99962 2.00161 1.92429 1.97128 1.86021 1.90547 1.94515 1.85664 1.98280 1.88115 1.90291 1.89035 1.92323 1.88027 1.92853 1.95075 1.89772 1.90310 1.89031 1.89212 1.94793 1.83673 1.92913 1.91960 1.93121 1.89643 2.12542 1.95964 2.19692 1.08471 -3.11686 -1.07250 -0.00785 3.08397 -1.33504 0.80193 2.83451 2.58200 -1.56422 0.46836 -1.01686 1.07775 3.11413 3.09111 -1.09747 0.93890 1.04528 3.13989 -1.10692 0.99160 3.11429 -1.08082 3.13906 -1.02143 1.06664 -1.04310 1.07959 -3.11552 2.90636 -0.28746 0.80610 -2.38772 -1.26910 1.82027 3.04833 1.01654 -1.07882 0.95894 -1.07285 3.11497 -1.09381 -3.12559 1.06223 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000159 0.000026 0.009309 0.001743 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.270623e-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 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 19 9 20 9 5 17 18 6 7 9 8 10 11 12 13 14 15 16 1.4734 0.9909 1.3999 0.9954 1.251 1.4725 1.0219 1.024 1.5593 1.569 1.5362 1.5381 1.1077 1.1069 1.1048 1.104 1.1057 1.0997 1.1114 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 8 9 5 5 17 4 4 4 6 6 7 5 5 5 8 8 10 5 5 5 12 12 13 1 1 1 6 6 15 2 2 3 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 19 20 17 18 18 6 7 9 7 9 9 8 10 11 10 11 11 12 13 14 13 14 14 6 15 16 15 16 16 3 5 5 108.7306 108.995 114.5996 114.5796 114.6932 110.2305 112.9556 106.5741 109.1682 111.4878 106.3699 113.6153 107.7698 109.0275 108.3137 110.1881 107.7354 110.4695 111.7596 108.715 109.062 108.319 108.4312 111.607 105.2378 110.5364 109.9862 110.6408 108.6608 121.7719 112.282 125.8748 -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 19 19 19 20 20 17 17 17 18 18 18 4 4 4 7 7 7 9 9 9 4 4 4 6 6 6 9 9 9 4 4 6 6 7 7 5 5 5 10 10 10 11 11 1 1 1 2 2 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 9 9 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 6 15 16 3 5 6 7 9 6 7 9 8 10 11 8 10 11 8 10 11 12 13 14 12 13 14 12 13 14 2 3 2 3 2 3 1 15 16 1 15 16 1 15 62.2106 -178.5204 -61.3799 -0.4263 176.6722 -76.1751 46.2449 162.6942 148.21 -89.37 27.0792 -58.2874 61.7283 178.4011 177.0902 -62.8941 53.7787 59.8635 179.8792 -63.448 56.7884 178.4123 -61.9412 179.8004 -58.5757 61.0709 -59.782 61.842 -178.5115 166.3835 -16.6609 46.0588 -136.9856 -72.8499 104.1057 174.6067 58.1926 -61.8619 54.8996 -61.5145 178.4309 -62.7186 -179.1327 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122.0584 AuxInfo=1/0/N:7,6,8,9,5,4,1,2,3/CRV:4.3,9.1/rA:20OOO1NCCCCC3HHHHHHHHHHH/rB:;;;s4;s5;s5;s1s6;s2s3s5;s6;s6;s7;s7;s7;s8;s8;s4;s4;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.997940 0.000000 5.560357 2.233279 0.000000 4.231585 3.468000 2.891460 0.000000 3.808155 2.426010 2.481536 1.486070 0.000000 2.423572 2.674391 3.727993 2.476625 1.539364 0.000000 4.947578 3.345870 3.072001 2.532595 1.538543 2.525975 0.000000 1.433622 2.989207 4.223179 2.894633 2.564975 1.534712 3.910739 0.000000 4.432992 1.374746 1.207038 2.397047 1.546800 2.567100 2.461284 3.148638 0.000000 2.646438 3.755186 4.616045 2.843316 2.186135 1.108323 2.719670 2.166385 3.519805 0.000000 2.664066 2.441695 3.963350 3.428556 2.173878 1.109789 2.780140 2.172280 2.771833 1.766201 0.000000 5.906833 3.779926 2.828404 2.820070 2.200638 3.497578 1.098537 4.751236 2.673446 3.759466 3.775559 0.000000 5.094233 3.257077 3.435726 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-0.09517 -0.12221 -0.24639 0.04322 -0.40893 -0.09162 0.07823 -0.25846 0.52995 -0.38896 -0.34230 -0.07916 0.39017 0.05822 0.15328 -0.21523 0.17628 0.01303 0.01851 0.04638 0.00347 -0.15312 -0.10898 0.04846 -0.00273 0.87587 -0.71699 1.47512 0.01080 0.31233 0.36485 -0.53398 -0.53966 -0.53632 0.06607 -0.64369 -0.22242 -0.40154 0.00440 0.11236 0.25403 -0.15622 -0.53836 0.18853 -0.15636 0.19627 0.00524 -0.37680 0.14274 -0.32546 -0.00066 -0.06421 0.05290 0.04652 -0.00406 0.00552 0.00025 0.00266 -0.00211 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 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 20 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 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 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|20 H 1S|2S 1.13229 0.85955 0.94327 0.89092 1.07324 1.27051 1.11934 0.35580 0.46352 0.32244 1.13231 0.85944 0.95003 0.87400 1.22485 1.01779 1.22549 0.43662 0.23129 0.47122 1.13245 0.85921 0.97358 0.83087 1.07526 1.26930 1.06814 0.22304 0.42319 0.35681 1.15937 0.83102 0.83695 0.82205 1.00342 1.08980 0.97447 0.22119 0.39039 0.27363 1.17440 0.81401 0.73591 0.49561 0.89625 0.84758 0.80896 0.03526 0.07010 -0.06952 1.17429 0.81411 0.72719 0.63149 0.85221 0.91513 0.90317 0.08263 0.14270 0.18027 1.17423 0.81421 0.72630 0.69854 0.92062 0.89646 0.90599 0.21134 0.20008 0.19511 1.17439 0.81422 0.74575 0.59980 0.73130 0.94796 0.91433 0.05861 0.21181 0.14884 1.17463 0.81379 0.81376 0.21287 0.84920 0.86805 0.72996 0.10732 0.10808 0.16635 0.51096 0.26764 0.50964 0.28029 0.51107 0.24830 0.51265 0.26094 0.51252 0.26017 0.51442 0.25911 0.51695 0.26536 0.50799 0.22355 0.50404 0.21003 0.49763 0.17207 0.47002 0.15090 0.9550 -0.5877 2.2310 2.4970 -68.7780 -43.8757 -53.9686 -2.7987 -2.1144 5.2645 -13.2372 11.6651 1.5721 -2.7987 -2.1144 5.2645 20.1707 25.4582 1.8439 4.4759 3.0851 17.8252 -1.2488 1.2321 0.0976 0.9079 -1143.8996 -360.0560 -253.8313 -18.9426 -66.1551 49.4279 24.9938 -21.8730 5.3605 -214.4287 -179.2138 -100.5723 28.7455 -3.7215 4.1200 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122.0584 AuxInfo=1/0/N:7,6,8,9,5,4,1,2,3/CRV:4.3,9.1/rA:20OOO1NCCCCC3HHHHHHHHHHH/rB:;;;s4;s5;s5;s1s6;s2s3s5;s6;s6;s7;s7;s7;s8;s8;s4;s4;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.499603 0.000000 5.345154 2.317124 0.000000 4.328099 3.661842 2.740606 0.000000 3.890126 2.439384 2.485430 1.472520 0.000000 2.491108 2.852138 3.653999 2.487476 1.559260 0.000000 5.039159 3.015024 3.374897 2.536189 1.568999 2.549435 0.000000 1.473414 3.377888 3.901738 3.009160 2.591988 1.538069 3.948831 0.000000 4.467492 1.399927 1.251001 2.412222 1.536212 2.558533 2.486029 3.082834 0.000000 2.687798 3.888266 4.532111 2.726230 2.170817 1.107669 2.775703 2.159454 3.496185 0.000000 2.777733 2.564081 4.046385 3.434562 2.186763 1.106907 2.718328 2.183111 2.822339 1.788619 0.000000 5.994977 3.424313 3.247421 2.787743 2.212374 3.518063 1.104759 4.785663 2.722526 3.781207 3.746821 0.000000 5.180293 2.740258 3.787940 3.490721 2.228223 2.801284 1.104037 4.235718 2.758904 3.147122 2.509371 1.798909 0.000000 5.133374 4.003097 4.325208 2.799967 2.190355 2.776074 1.105712 4.230461 3.451024 2.542337 3.043420 1.791918 1.792599 0.000000 2.057158 4.077200 3.989373 2.664021 2.827901 2.175111 4.279055 1.099665 3.428438 2.500746 3.092833 4.987394 4.804515 4.463053 0.000000 2.134249 2.862197 3.448098 3.410950 2.871700 2.192253 4.280938 1.111383 2.763727 3.092377 2.540030 5.002200 4.450881 4.804382 1.796253 0.000000 4.665247 4.503453 3.709029 1.021947 2.113183 2.879897 2.719065 3.541765 3.331858 2.710203 3.847246 2.972814 3.761990 2.573981 3.109120 4.164952 0.000000 5.122739 3.848539 2.293441 1.024035 2.114573 3.356506 3.037612 3.723905 2.460398 3.728042 4.220112 2.936919 3.983409 3.475142 3.318095 3.887515 1.722615 0.000000 0.990891 4.347512 5.603626 4.882506 4.162070 2.689667 5.141120 2.022492 4.617058 2.987848 2.560268 6.146513 5.068356 5.290597 2.885483 2.405623 5.263805 5.677894 0.000000 5.229163 0.995420 2.385772 4.367026 3.301121 3.800383 3.848082 4.121131 1.964127 4.858933 3.516542 4.062677 3.552885 4.891526 4.768787 3.404743 5.274610 4.361942 5.054285 0.000000 2.0729465 1.0771699 0.9683836 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= 111 111 111 111 111 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 2926 NPrTT= 14757 LenC2= 2839 LenP2D= 10305. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 3.79D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 111 111 111 111 111 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -476.681707263731 -476.775736387489 -0.094029123758 -476.871805458620 -0.096069071132 -476.132732492450 0.739072966170 -476.866585060145 -0.733852567695 -476.953182104711 -0.086597044566 -476.954301380526 -0.001119275815 -476.954449527694 -0.000148147168 -476.954467892532 -0.000018364838 -476.954468687455 -0.000000794922 -476.954555916270 -0.000087228815 -476.954556030677 -0.000000114408 -476.954555999369 0.000000031308 -476.954556082621 -0.000000083251 -476.954556087790 -0.000000005170 -476.954556087989 -0.000000000199 -476.954556088008 -0.000000000019 -476.954556088009 -0.000000000001 -476.954556088 18 4.752135115469e+02 -2.106748359398e+03 6.600772099235e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21051921. IVT= 57566 IEndB= 57566 NGot= 939524096 MDV= 919441575 LenX= 919441575 LenY= 919428590 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.75742225e-01 -2.31228669e-01 8.77761096e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.028444265 -0.002803583 -0.001199039 -0.018836340 0.017591568 0.016308665 0.062541291 -0.000120555 -0.029139117 0.000765717 0.000507417 0.002560784 0.004467844 0.004159077 -0.003445015 0.001824335 0.001872931 -0.000456398 0.006598486 -0.005443469 0.006514491 0.003370068 -0.003024126 -0.007958578 -0.047523237 -0.008925282 0.018515680 0.001140624 -0.001002525 -0.003564079 0.001249562 0.000373767 -0.002699818 0.004187971 0.001063264 -0.003277890 -0.001043965 0.002923420 0.005850180 -0.004912385 -0.004770348 -0.002469877 0.007316599 0.001563328 0.003282694 0.005078858 -0.001719938 -0.002426651 -0.010308322 -0.008196166 -0.001753225 0.009896688 0.003884594 -0.003085833 0.000033341 0.005948741 0.010212967 0.002597130 -0.003882115 -0.001769941 0.062541291 0.013018240 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -476.965609392184 -476.965651448923 -0.000042056739 -476.965651541801 -0.000000092877 -476.965651616134 -0.000000074333 -476.965651773770 -0.000000157636 -476.965651783878 -0.000000010109 -476.965651784066 -0.000000000187 -476.965651784091 -0.000000000025 -476.965651784098 -0.000000000007 -476.965651784 9 4.747678603418e+02 -2.094488213108e+03 6.542070684592e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21051078. IVT= 57566 IEndB= 57566 NGot= 939524096 MDV= 919441575 LenX= 919441575 LenY= 919428590 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 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 -18.823548 -18.779665 -18.751006 -13.976750 -10.046394 -9.968831 -9.931376 -9.901068 -9.899641 -1.030086 -0.949526 -0.915724 -0.821872 -0.708835 -0.658854 -0.614021 -0.564919 -0.533210 -0.472241 -0.444305 -0.432723 -0.420458 -0.407517 -0.392068 -0.390191 -0.364648 -0.359918 -0.342173 -0.334181 -0.321225 -0.311456 -0.288315 -0.265420 -0.244615 -0.211594 -0.183519 -0.062635 0.023950 0.043599 0.065007 0.102463 0.107602 0.110085 0.129510 0.135114 0.146416 0.159668 0.163752 0.172114 0.177929 0.182063 0.186011 0.214921 0.230044 0.237178 0.256741 0.266883 0.276607 0.303128 0.334870 0.344837 0.362670 0.388000 0.391534 0.404167 0.420555 0.455046 0.481178 0.493599 0.496177 0.508548 0.543926 0.586742 0.618077 0.627646 0.665371 0.684380 0.714696 0.761616 0.789728 0.810008 0.816257 0.851828 0.858833 0.870950 0.939923 0.954618 0.977911 0.992741 1.028170 1.038985 1.075967 1.093269 1.122788 1.137696 1.192892 1.223325 1.241988 1.366528 1.424428 1.609235 1.650830 1.712815 22.384253 22.526847 22.599106 22.624400 22.654221 31.500067 41.450344 41.491616 41.526456 29.116027 29.117031 29.119162 22.048674 15.956574 15.960708 15.959600 15.956139 15.956366 2.506068 2.846262 2.544268 1.733108 1.631740 1.512443 1.675302 1.597495 1.666542 1.301705 1.405793 2.071194 1.558372 1.662787 1.512863 1.302704 1.728253 1.376416 1.416608 1.458840 1.568505 1.451564 2.388123 1.956965 2.381363 2.222811 1.715554 2.331698 1.529297 1.462214 1.306464 1.432126 1.714396 1.444490 1.650502 1.558062 1.235946 1.265254 1.458283 1.498383 1.376657 1.337884 1.333637 1.559858 1.371221 1.443662 2.038863 1.654720 1.659746 1.222724 1.840690 2.272580 2.025786 1.919584 1.994168 1.817445 1.879928 2.385809 2.587676 2.171910 2.228358 2.374910 2.078036 2.549903 2.302697 2.332602 2.378708 2.505322 2.338745 2.737352 2.706026 2.683598 2.667198 2.918646 3.125060 3.021201 2.792067 3.053532 3.011054 3.031046 2.854417 2.667417 2.696563 2.666451 2.639718 2.599501 2.992549 2.821982 2.757910 3.037407 3.644213 4.793245 4.726792 5.162005 57.406644 57.404833 57.405853 57.388094 57.378658 80.072660 105.853610 105.851319 105.841371 4.747678603418D+02 PT776.300S 2017-12-17T09:17:12.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O N C C C C C H H H H H H H H H H H -0.430892 -0.423047 -0.211839 -0.602283 0.191450 -0.423210 -0.742893 -0.347020 0.155984 0.221403 0.210071 0.240627 0.226411 0.227310 0.226477 0.217688 0.268457 0.285921 0.330300 0.379085 0.00000 -9.96883 -9.93138 -9.90107 -9.89964 -1.03009 -0.94953 -0.91572 -0.82187 -0.70883 -0.65885 -0.61402 -0.56492 -0.53321 -0.47224 -0.44431 -0.43272 -0.42046 -0.40752 -0.39207 -0.39019 -0.36465 -0.35992 -0.34217 -0.33418 -0.32122 -0.31146 -0.28832 -0.26542 -0.24462 -0.21159 -0.18352 -0.06264 0.02395 0.04360 0.06501 0.10246 0.10760 0.11008 0.12951 0.13511 0.14642 0.15967 0.16375 0.17211 0.17793 0.18206 0.18601 0.21492 0.23004 0.23718 0.25674 0.26688 0.27661 0.30313 0.33487 0.34484 0.36267 0.38800 0.39153 0.40417 0.42056 0.45505 0.48118 0.49360 0.49618 0.50855 0.54393 0.58674 0.61808 0.62765 0.66537 0.68438 0.71470 0.76162 0.78973 0.81001 0.81626 0.85183 0.85883 0.87095 0.93992 0.95462 0.97791 0.99274 1.02817 1.03899 1.07597 1.09327 1.12279 1.13770 1.19289 1.22333 1.24199 1.36653 1.42443 1.60923 1.65083 1.71282 22.38425 22.52685 22.59911 22.62440 22.65422 31.50007 41.45034 41.49162 41.52646 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 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 -18.82355 -18.77966 -18.75101 -13.97675 -10.04639 -9.96883 -9.93138 -9.90107 -9.89964 -1.03009 -0.94953 -0.91572 -0.82187 -0.70883 -0.65885 -0.61402 -0.56492 -0.53321 -0.47224 -0.44431 -0.43272 -0.42046 -0.40752 -0.39207 -0.39019 -0.36465 -0.35992 -0.34217 -0.33418 -0.32122 -0.31146 -0.28832 -0.26542 -0.24462 -0.21159 -0.18352 -0.06264 0.02395 0.04360 0.06501 0.10246 0.10760 0.11008 0.12951 0.13511 0.14642 0.15967 0.16375 0.17211 0.17793 0.18206 0.18601 0.21492 0.23004 0.23718 0.25674 0.26688 0.27661 0.30313 0.33487 0.34484 0.36267 0.38800 0.39153 0.40417 0.42056 0.45505 0.48118 0.49360 0.49618 0.50855 0.54393 0.58674 0.61808 0.62765 0.66537 0.68438 0.71470 0.76162 0.78973 0.81001 0.81626 0.85183 0.85883 0.87095 0.93992 0.95462 0.97791 0.99274 1.02817 1.03899 1.07597 1.09327 1.12279 1.13770 1.19289 1.22333 1.24199 1.36653 1.42443 1.60923 1.65083 1.71282 22.38425 22.52685 22.59911 22.62440 22.65422 31.50007 41.45034 41.49162 41.52646 0.00000 0.00001 0.58058 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00033 0.00025 -0.12689 0.00797 -0.01737 -0.02785 0.00768 0.01846 0.00066 -0.00862 0.01546 -0.00326 -0.01259 0.01301 0.00514 0.00821 0.00462 0.00060 -0.00270 -0.02399 -0.00834 -0.00642 0.00413 0.04097 -0.00074 0.00063 0.00324 -0.00017 0.00010 0.05315 -0.00274 -0.01078 -0.00182 0.00214 0.00409 0.01594 0.01237 -0.01229 0.00570 -0.00370 0.00245 -0.00898 0.00065 0.01397 0.00644 -0.01064 -0.01161 0.00330 -0.00341 -0.01120 -0.01202 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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 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 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|20 H 1S|2S 1.13238 0.85948 0.94840 0.90808 1.03570 1.31056 1.08341 0.34874 0.50545 0.30516 1.13236 0.85937 0.95304 0.89058 1.22515 1.06311 1.15804 0.46007 0.28430 0.39516 1.13254 0.85915 0.97696 0.85319 1.04092 1.22444 1.11017 0.30561 0.41052 0.32017 1.15922 0.83123 0.82032 0.79760 1.13376 0.99763 0.96843 0.42509 0.25664 0.25955 1.17442 0.81401 0.73577 0.49588 0.88410 0.83576 0.82134 0.04297 0.04889 -0.07037 1.17432 0.81414 0.72899 0.61955 0.84346 0.91211 0.90311 0.08856 0.15228 0.15284 1.17429 0.81424 0.72684 0.70574 0.91052 0.89239 0.89397 0.20241 0.20294 0.18403 1.17441 0.81422 0.74274 0.61399 0.70705 0.93436 0.93972 0.04441 0.18806 0.18014 1.17470 0.81384 0.81029 0.26219 0.78930 0.85799 0.76625 0.16048 0.13638 0.10993 0.51071 0.27332 0.51163 0.28337 0.50910 0.26175 0.50896 0.25707 0.50954 0.27161 0.51286 0.23390 0.51611 0.29207 0.50085 0.22802 0.49088 0.19902 0.49192 0.17943 0.47185 0.14443 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O N C C C C C H H H H H H H H H H H -0.437344 -0.421169 -0.233674 -0.649449 0.217220 -0.389364 -0.707373 -0.339103 0.118639 0.215974 0.205002 0.229154 0.233970 0.218855 0.253236 0.191828 0.271133 0.310097 0.328651 0.383716 0.00000 7.02732716e-01 -2.40212016e-01 1.10137098e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7862 -0.6106 2.7994 3.3764 -65.0353 -46.0866 -55.8414 -1.7675 -2.6244 5.1794 -9.3809 9.5678 -0.1870 -1.7675 -2.6244 5.1794 36.5989 17.8484 4.2729 7.5220 6.8184 29.4096 -0.2492 1.6124 5.4524 5.3885 -1084.4209 -360.4922 -301.5033 -1.7535 -79.1070 44.5654 34.9601 -26.6565 8.8116 -214.9175 -194.2324 -113.3648 36.4116 2.5864 -0.5258 0 -476.9656518 5.086E-9 5.072E-5 -6.9744448,7.1134586,-0.1390138,-1.314072,-1.9511435,3.8507568 C01 [X(C5H11N1O3)] 0.7027327 -0.240212 1.101371 @ -0.000005787 0.000029166 0.000035486 0.000031640 -0.000078739 -0.000147565 0.000030665 0.000020898 -0.000081428 -0.000046424 0.000004255 -0.000077505 -0.000008295 0.000004484 0.000074070 0.000004475 0.000006364 -0.000030894 -0.000045198 0.000089207 -0.000101168 0.000047710 -0.000030295 0.000008967 -0.000050163 0.000013922 0.000255543 -0.000009220 0.000027195 0.000011820 -0.000021330 0.000000510 0.000025215 0.000012115 -0.000018021 0.000028306 0.000013703 -0.000016058 0.000004575 0.000006417 -0.000015865 0.000021576 -0.000008528 0.000012786 0.000002878 0.000001356 0.000009119 -0.000014435 0.000025245 -0.000026499 0.000014973 0.000029599 -0.000012182 -0.000020078 -0.000002027 -0.000010085 -0.000021496 -0.000005954 -0.000010165 0.000011160 122.0584 AuxInfo=1/0/N:7,6,8,9,5,4,1,2,3/CRV:4.3,9.1/rA:20OOO1NCCCCC3HHHHHHHHHHH/rB:;;;s4;s5;s5;s1s6;s2s3s5;s6;s6;s7;s7;s7;s8;s8;s4;s4;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000235532 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C5H11NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 122.0584 0 1 AuxInfo=1/0/N:7,6,8,9,5,4,1,2,3/CRV:4.3,9.1/rA:20OOO1NCCCCC3HHHHHHHHHHH/rB:;;;s4;s5;s5;s1s6;s2s3s5;s6;s6;s7;s7;s7;s8;s8;s4;s4;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5771.inp" -scrdir="/scratch/" chk=000235532-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 000235532 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000217 0.000066 0.035151 0.009599 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.448979e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 488.5476215775 112 260 112 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122.0584 AuxInfo=1/0/N:7,6,8,9,5,4,1,2,3/CRV:4.3,9.1/rA:20OOO1NCCCCC3HHHHHHHHHHH/rB:;;;s4;s5;s5;s1s6;s2s3s5;s6;s6;s7;s7;s7;s8;s8;s4;s4;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.499603 0.000000 5.345154 2.317124 0.000000 4.328099 3.661842 2.740606 0.000000 3.890126 2.439384 2.485430 1.472520 0.000000 2.491108 2.852137 3.653999 2.487476 1.559261 0.000000 5.039160 3.015024 3.374897 2.536190 1.569000 2.549435 0.000000 1.473414 3.377887 3.901737 3.009159 2.591987 1.538069 3.948832 0.000000 4.467492 1.399927 1.251001 2.412222 1.536212 2.558533 2.486029 3.082834 0.000000 2.687798 3.888266 4.532111 2.726230 2.170817 1.107669 2.775703 2.159454 3.496184 0.000000 2.777733 2.564081 4.046385 3.434562 2.186763 1.106906 2.718328 2.183111 2.822339 1.788619 0.000000 5.994977 3.424312 3.247420 2.787743 2.212373 3.518062 1.104759 4.785663 2.722525 3.781206 3.746820 0.000000 5.180293 2.740258 3.787939 3.490721 2.228224 2.801284 1.104037 4.235718 2.758904 3.147122 2.509371 1.798908 0.000000 5.133373 4.003096 4.325208 2.799967 2.190355 2.776074 1.105711 4.230460 3.451023 2.542336 3.043419 1.791919 1.792599 0.000000 2.057159 4.077200 3.989373 2.664021 2.827902 2.175112 4.279056 1.099665 3.428438 2.500746 3.092834 4.987394 4.804516 4.463053 0.000000 2.134250 2.862197 3.448098 3.410950 2.871700 2.192254 4.280938 1.111383 2.763726 3.092377 2.540030 5.002200 4.450881 4.804382 1.796254 0.000000 4.665247 4.503452 3.709028 1.021946 2.113182 2.879897 2.719065 3.541765 3.331857 2.710202 3.847245 2.972813 3.761990 2.573981 3.109120 4.164952 0.000000 5.122739 3.848539 2.293441 1.024036 2.114573 3.356507 3.037613 3.723905 2.460398 3.728042 4.220113 2.936919 3.983410 3.475142 3.318095 3.887515 1.722615 0.000000 0.990890 4.347512 5.603626 4.882506 4.162070 2.689667 5.141120 2.022492 4.617058 2.987848 2.560268 6.146512 5.068356 5.290597 2.885483 2.405623 5.263805 5.677894 0.000000 5.229163 0.995421 2.385772 4.367026 3.301122 3.800384 3.848082 4.121130 1.964127 4.858932 3.516542 4.062676 3.552885 4.891526 4.768788 3.404743 5.274610 4.361942 5.054286 0.000000 C5H11NO3 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 0 122.0584 AuxInfo=1/0/N:7,6,8,9,5,4,1,2,3/CRV:4.3,9.1/rA:20OOO1NCCCCC3HHHHHHHHHHH/rB:;;;s4;s5;s5;s1s6;s2s3s5;s6;s6;s7;s7;s7;s8;s8;s4;s4;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;; 2.0729465 1.0771698 0.9683836 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= 2926 NPrTT= 14757 LenC2= 2839 LenP2D= 10305. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 3.79D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 111 111 111 111 111 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -476.695278863066 -476.785014596784 -0.089735733718 -476.862471107797 -0.077456511013 -476.144511831691 0.717959276106 -476.888583019575 -0.744071187885 -476.963384918506 -0.074801898931 -476.965190731392 -0.001805812886 -476.965532521830 -0.000341790438 -476.965557417257 -0.000024895427 -476.965558676147 -0.000001258891 -476.965648327687 -0.000089651539 -476.965648446647 -0.000000118960 -476.965648404472 0.000000042174 -476.965648541905 -0.000000137432 -476.965648544546 -0.000000002642 -476.965648544703 -0.000000000156 -476.965648544735 -0.000000000033 -476.965648544731 0.000000000005 -476.965648545 18 4.747679131292e+02 -2.094488386273e+03 6.542072030214e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=21051266. IVT= 57754 IEndB= 57754 NGot= 402653184 MDV= 382570475 LenX= 382570475 LenY= 382557490 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= 6328 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 402652868 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=21048817. 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 4.34D-15 1.59D-09 XBig12= 7.67D+01 4.00D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 4.34D-15 1.59D-09 XBig12= 2.25D+01 1.72D+00. 60 vectors produced by pass 2 Test12= 4.34D-15 1.59D-09 XBig12= 2.74D-02 2.41D-02. 60 vectors produced by pass 3 Test12= 4.34D-15 1.59D-09 XBig12= 9.32D-06 3.06D-04. 31 vectors produced by pass 4 Test12= 4.34D-15 1.59D-09 XBig12= 5.65D-10 3.33D-06. 3 vectors produced by pass 5 Test12= 4.34D-15 1.59D-09 XBig12= 3.29D-14 2.19D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 274 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 70.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 72.988 1.796 70.134 5.068 -1.425 69.801 110.247 7.338 108.546 20.912 -5.530 127.256 (Enter /mnt/data/applications/G09/g09/l716.exe) PT448.500S 2017-12-17T09:19:17.000+01:00 -18.82355 -18.77965 -18.75101 -13.97674 -10.04638 -9.96883 -9.93138 -9.90107 -9.89964 -1.03008 -0.94952 -0.91573 -0.82187 -0.70884 -0.65885 -0.61402 -0.56492 -0.53321 -0.47224 -0.44431 -0.43272 -0.42045 -0.40751 -0.39207 -0.39019 -0.36464 -0.35992 -0.34217 -0.33418 -0.32122 -0.31146 -0.28831 -0.26542 -0.24461 -0.21160 -0.18351 -0.06262 0.02394 0.04360 0.06502 0.10246 0.10760 0.11008 0.12951 0.13511 0.14642 0.15967 0.16375 0.17212 0.17792 0.18206 0.18601 0.21492 0.23003 0.23716 0.25675 0.26690 0.27660 0.30311 0.33489 0.34483 0.36267 0.38798 0.39154 0.40419 0.42058 0.45506 0.48116 0.49362 0.49618 0.50855 0.54401 0.58674 0.61807 0.62764 0.66538 0.68438 0.71469 0.76162 0.78971 0.81000 0.81626 0.85183 0.85883 0.87095 0.93992 0.95462 0.97792 0.99274 1.02816 1.03899 1.07597 1.09328 1.12279 1.13770 1.19287 1.22332 1.24200 1.36653 1.42441 1.60923 1.65082 1.71284 22.38427 22.52685 22.59910 22.62440 22.65422 31.50007 41.45035 41.49161 41.52647 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 O O O N C C C C C H H H H H H H H H H H -0.437328 -0.421177 -0.233757 -0.649519 0.217125 -0.389333 -0.707387 -0.339200 0.118893 0.215959 0.205037 0.229156 0.233986 0.218879 0.253258 0.191840 0.271130 0.310077 0.328652 0.383709 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O O N C C C C C -0.108676 -0.037468 -0.233757 -0.068312 0.217125 0.031663 -0.025366 0.105899 0.118893 0.00000 -7.60613064e-01 6.47234780e-02 1.08703124e+00 7.29882339e+01 1.79569409e+00 7.01340190e+01 5.06823006e+00 -1.42458600e+00 6.98010153e+01 -12.3846 -3.0516 -0.0007 0.0002 0.0004 9.9020 52.4914 76.2163 107.6774 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 52.4566 76.1672 107.6010 160.5409 193.9035 228.4599 244.7492 262.3462 324.1459 338.2675 363.4874 365.5486 446.0281 504.3645 549.0971 573.4523 601.9695 708.2491 729.0890 803.9545 894.3259 926.7814 964.1276 1016.7433 1022.0656 1042.7429 1073.7469 1084.6840 1127.8956 1240.4397 1245.5851 1268.4349 1305.3965 1339.2594 1343.6919 1369.2091 1382.4424 1452.9441 1463.8736 1475.2107 1482.8763 1602.9555 1660.9636 2956.8685 2979.0363 2992.3696 3052.4332 3081.4254 3093.1632 3113.2319 3476.1154 3516.9880 3555.0283 3615.6030 8.6779 4.0161 2.1853 3.2852 1.3480 1.9072 1.1924 3.0515 1.6353 1.8074 3.8457 2.8786 2.6620 3.1258 1.6251 2.6279 1.3630 3.7089 4.5256 1.2221 2.2992 2.4089 2.5099 1.5617 1.9946 3.0336 2.5851 1.7820 1.3820 2.9107 1.6841 1.4832 1.1858 1.4506 1.7236 1.2461 1.2918 1.0801 1.0545 1.0780 1.0812 1.3793 3.3562 1.0705 1.0341 1.0587 1.1016 1.1003 1.1010 1.0946 1.0449 1.0641 1.0662 1.0992 0.0141 0.0137 0.0149 0.0499 0.0299 0.0586 0.0421 0.1237 0.1012 0.1218 0.2994 0.2266 0.3120 0.4685 0.2887 0.5092 0.2910 1.0961 1.4174 0.4654 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