Gaussian 09 GINC-KIMIK2033 CBGUSER 000278598 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 156.09449999999998 0 1 AuxInfo=1/0/N:10,11,6,7,8,4,5,12,9,3,2,1/CRV:1.3,2.3,8.3,9.3,10.1,11.1/rA:22OO1O1CCCCCC3C3C3C3HHHHHHHHHH/rB:;;;s4;s4;s5;s4;s1s2s5;s6;s7s10;s1s3s8;s4;s5;s6;s6;s7;s7;s8;s8;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13275.inp" -scrdir="/scratch/" chk=000278598.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 000278598 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 12 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 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 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 11 9 12 9 12 5 6 8 13 7 9 14 10 15 16 11 17 18 12 19 20 11 21 22 1.4116 1.3993 1.1972 1.1997 1.5443 1.5409 1.5336 1.1194 1.5401 1.5137 1.1227 1.4983 1.1087 1.1131 1.4986 1.1151 1.111 1.5006 1.1139 1.1129 1.3359 1.0898 1.0905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A42 A43 9 5 5 5 6 6 8 4 4 4 7 7 9 4 4 4 10 10 15 5 5 5 11 11 17 4 4 4 12 12 19 1 1 2 6 6 11 7 7 10 1 1 3 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 6 8 13 8 13 13 7 9 14 9 14 14 10 15 16 15 16 16 11 17 18 17 18 18 12 19 20 19 20 20 2 5 5 11 21 21 10 22 22 3 8 8 125.6938 111.2113 109.1885 107.9783 111.3401 108.2113 108.8184 111.2288 110.9153 109.0852 110.4548 108.4457 106.5587 111.9758 109.7219 110.6923 110.256 108.5281 105.4605 113.8015 109.3805 109.2962 109.3826 108.9604 105.703 113.3871 110.5271 110.7102 108.8689 108.6571 104.2703 114.1068 116.6319 129.1914 123.2552 114.9618 121.7702 123.8299 114.5131 121.6565 115.0143 117.7064 127.2756 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 12 12 9 9 6 6 6 8 8 8 13 13 13 5 5 5 8 8 8 13 13 13 5 5 5 6 6 6 13 13 13 4 4 4 9 9 9 14 14 14 4 4 7 7 14 14 4 4 15 15 16 16 5 5 17 17 18 18 4 4 19 19 20 20 6 6 21 21 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 9 9 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 11 11 11 2 5 3 8 7 9 14 7 9 14 7 9 14 10 15 16 10 15 16 10 15 16 12 19 20 12 19 20 12 19 20 11 17 18 11 17 18 11 17 18 1 2 1 2 1 2 11 21 11 21 11 21 10 22 10 22 10 22 1 3 1 3 1 3 7 22 7 22 -176.8789 5.8804 -179.5458 -0.1979 57.0154 -66.3385 176.5918 -179.729 56.9172 -60.1525 -61.5643 175.0818 58.0121 -46.9023 -169.6722 74.3439 -168.9173 68.3127 -47.6711 71.5373 -51.2327 -167.2165 -52.1426 -174.7015 70.2774 71.0364 -51.5225 -166.5436 -169.7795 67.6615 -47.3595 -38.2613 -160.9227 83.7906 85.3554 -37.3061 -152.5928 -158.2176 79.1209 -36.1658 -34.634 148.6162 -158.4317 24.8184 83.9739 -92.776 19.6202 -161.6607 142.0866 -39.1944 -102.8665 75.8526 10.8262 -169.43 133.4865 -46.7697 -111.411 68.3327 24.353 -156.3896 147.8257 -32.917 -99.1987 80.0587 -1.1729 179.101 -179.8069 0.467 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 132 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 22 22 22 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= 4278 NPrTT= 22018 LenC2= 4119 LenP2D= 14945. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.77D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00450 0.00654 0.00707 0.00949 0.01187 0.01293 0.01370 0.01818 0.02367 0.03145 0.03681 0.03978 0.04149 0.04297 0.04556 0.04920 0.05150 0.05577 0.05700 0.05908 0.06931 0.08521 0.09360 0.09391 0.09667 0.09822 0.10427 0.11923 0.15254 0.15413 0.16005 0.18504 0.20392 0.21845 0.22365 0.25001 0.25726 0.27564 0.27795 0.27982 0.28269 0.30678 0.31309 0.31573 0.31614 0.31866 0.31921 0.32062 0.32236 0.32295 0.32342 0.32522 0.32731 0.34743 0.34832 0.41661 0.43857 0.55220 0.99510 1.05445 RFO step: Lambda=-1.09501249D-05. 1 2 3 0.00174542 0.00000336 0.00000000 0.00001772 0.00001754 0.00001754 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 2.73640 2.72406 2.33650 2.33922 2.93418 2.92760 2.91016 2.09077 2.92435 2.89350 2.10130 2.86902 2.09360 2.10039 2.86911 2.09012 2.09554 2.87970 2.08558 2.09645 2.56737 2.07448 2.07494 2.17969 1.93950 1.91342 1.86664 1.96345 1.88389 1.89358 1.95635 1.93330 1.89119 1.94212 1.90095 1.83495 1.95367 1.90521 1.92954 1.91659 1.91323 1.84231 1.96244 1.90386 1.90655 1.91332 1.91601 1.85872 1.97619 1.96047 1.92641 1.86722 1.86414 1.86312 2.03672 2.03311 2.21251 2.15113 2.04560 2.08644 2.16370 2.03355 2.08588 2.04502 2.04469 2.19344 -3.11496 0.06749 -3.10333 0.02961 1.02318 -1.15746 3.12141 -3.07863 1.02391 -0.98040 -1.02894 3.07360 1.06928 -0.79101 -2.91661 1.34739 -2.94400 1.21359 -0.80559 1.25059 -0.87500 -2.89419 -0.94118 -3.05868 1.14752 1.22630 -0.89121 -2.96819 -2.97393 1.19175 -0.88523 -0.69988 -2.82618 1.43175 1.47589 -0.65041 -2.67566 -2.79241 1.36447 -0.66079 -0.59569 2.59148 -2.78437 0.40280 1.44357 -1.65244 0.28622 -2.86246 2.40527 -0.74341 -1.86144 1.27306 0.18591 -2.94383 2.30683 -0.82291 -1.94035 1.21309 0.42040 -2.73067 2.58960 -0.56147 -1.70360 1.42851 0.02525 -3.12853 -3.10910 0.02031 -0.00025 0.00001 -0.00164 -0.00177 -0.00006 -0.00004 0.00016 0.00014 0.00024 -0.00012 -0.00001 -0.00016 0.00001 0.00005 -0.00013 0.00007 0.00007 -0.00035 0.00015 0.00002 -0.00026 -0.00001 -0.00009 0.00032 -0.00003 -0.00005 0.00006 0.00001 -0.00003 0.00003 -0.00013 0.00010 -0.00001 0.00003 0.00001 0.00000 0.00003 -0.00005 0.00007 0.00005 -0.00006 -0.00003 0.00004 0.00001 0.00009 -0.00002 -0.00005 -0.00009 0.00004 -0.00006 -0.00002 0.00002 0.00017 -0.00015 0.00028 -0.00020 -0.00007 0.00008 -0.00030 0.00022 -0.00003 -0.00019 0.00023 0.00035 -0.00018 -0.00017 0.00013 -0.00012 0.00009 -0.00003 -0.00002 -0.00004 -0.00009 -0.00005 -0.00007 -0.00013 0.00000 -0.00002 -0.00008 -0.00003 -0.00008 -0.00004 0.00004 0.00000 0.00003 0.00001 -0.00004 0.00000 -0.00003 -0.00004 0.00019 -0.00009 -0.00010 0.00014 -0.00010 -0.00011 0.00013 -0.00006 -0.00007 -0.00003 0.00000 -0.00002 0.00003 0.00003 0.00001 0.00005 0.00012 -0.00016 0.00020 -0.00009 0.00016 -0.00012 0.00000 0.00000 -0.00002 -0.00001 -0.00007 -0.00006 0.00008 0.00006 0.00011 0.00009 -0.00003 -0.00006 0.00010 -0.00002 0.00007 -0.00005 -0.00001 -0.00013 -0.00003 -0.00001 -0.00004 -0.00002 -0.00110 -0.00218 -0.00079 -0.00044 -0.00017 0.00002 0.00054 -0.00029 0.00090 0.00106 -0.00039 0.00060 -0.00012 0.00034 0.00023 -0.00001 0.00028 -0.00038 0.00035 0.00002 -0.00006 0.00009 0.00008 0.00307 -0.00070 0.00082 0.00031 -0.00096 0.00076 -0.00016 -0.00057 0.00050 -0.00017 0.00114 -0.00130 0.00037 0.00057 0.00026 -0.00080 0.00095 -0.00074 -0.00028 0.00127 -0.00032 0.00042 0.00075 -0.00108 -0.00119 0.00078 -0.00152 0.00021 0.00132 0.00106 -0.00189 0.00047 -0.00123 0.00063 -0.00096 -0.00066 0.00163 -0.00033 -0.00121 0.00156 0.00104 -0.00156 0.00050 0.00550 0.00061 -0.00055 -0.00200 -0.00031 -0.00176 -0.00238 -0.00145 -0.00289 -0.00352 -0.00103 -0.00247 -0.00310 -0.00332 -0.00507 -0.00443 -0.00316 -0.00492 -0.00428 -0.00288 -0.00464 -0.00400 0.00127 0.00010 0.00332 0.00029 -0.00089 0.00234 0.00054 -0.00063 0.00259 0.00151 -0.00006 0.00130 0.00261 0.00103 0.00239 0.00293 0.00136 0.00272 0.00184 -0.00365 0.00136 -0.00413 0.00210 -0.00339 0.00439 0.00463 0.00576 0.00600 0.00554 0.00578 -0.00048 -0.00205 0.00051 -0.00106 -0.00112 -0.00269 0.00080 -0.00079 0.00034 -0.00124 -0.00071 -0.00230 -0.00252 -0.00092 -0.00276 -0.00115 0.00000 0.00087 -0.00106 -0.00138 0.00016 -0.00001 0.00002 0.00068 -0.00008 -0.00120 0.00047 -0.00104 0.00011 -0.00011 -0.00084 0.00033 -0.00003 -0.00109 0.00022 0.00009 -0.00067 -0.00019 -0.00034 -0.00079 0.00075 -0.00083 0.00026 0.00005 -0.00058 0.00037 -0.00017 0.00081 -0.00046 -0.00088 -0.00016 0.00092 0.00038 -0.00048 0.00086 -0.00018 -0.00021 -0.00042 -0.00017 0.00058 0.00020 -0.00061 0.00038 -0.00039 -0.00015 0.00005 0.00022 -0.00059 0.00156 -0.00109 0.00033 0.00053 -0.00084 0.00080 -0.00106 0.00025 -0.00013 -0.00023 0.00035 0.00056 0.00009 -0.00069 -0.00144 -0.00217 0.00451 -0.00056 -0.00133 -0.00066 -0.00194 -0.00135 -0.00068 -0.00195 -0.00120 -0.00053 -0.00180 0.00373 0.00404 0.00434 0.00423 0.00454 0.00484 0.00412 0.00443 0.00473 -0.00179 -0.00094 0.00026 -0.00141 -0.00055 0.00064 -0.00186 -0.00100 0.00020 -0.00194 -0.00146 -0.00143 -0.00168 -0.00120 -0.00117 -0.00115 -0.00068 -0.00064 0.00237 0.00152 0.00264 0.00180 0.00274 0.00189 -0.00312 -0.00432 -0.00360 -0.00480 -0.00432 -0.00553 0.00302 0.00325 0.00323 0.00345 0.00262 0.00284 0.00276 -0.00278 0.00230 -0.00325 0.00150 -0.00404 -0.00036 -0.00060 0.00087 0.00064 -0.00111 -0.00131 -0.00185 -0.00182 -0.00001 0.00001 0.00057 0.00039 0.00082 -0.00016 0.00008 -0.00044 0.00000 0.00023 -0.00061 0.00032 0.00025 -0.00145 0.00057 0.00011 -0.00073 -0.00010 -0.00025 0.00226 0.00005 0.00000 0.00056 -0.00093 0.00018 0.00022 -0.00073 0.00129 -0.00063 0.00027 -0.00145 0.00129 0.00096 -0.00023 0.00006 0.00077 -0.00095 -0.00069 0.00111 0.00027 0.00061 0.00014 -0.00070 -0.00158 0.00064 -0.00148 0.00044 0.00072 0.00262 -0.00298 0.00093 -0.00063 -0.00008 -0.00015 -0.00173 0.00188 -0.00046 -0.00144 0.00191 0.00159 -0.00146 -0.00020 0.00407 -0.00157 0.00398 -0.00255 -0.00165 -0.00243 -0.00432 -0.00280 -0.00359 -0.00548 -0.00222 -0.00301 -0.00490 0.00042 -0.00102 -0.00009 0.00107 -0.00038 0.00056 0.00124 -0.00021 0.00073 -0.00053 -0.00085 0.00358 -0.00112 -0.00144 0.00298 -0.00132 -0.00164 0.00278 -0.00042 -0.00153 -0.00013 0.00093 -0.00017 0.00122 0.00178 0.00068 0.00207 0.00419 -0.00212 0.00398 -0.00233 0.00482 -0.00149 0.00127 0.00031 0.00216 0.00119 0.00121 0.00025 0.00254 0.00119 0.00373 0.00239 0.00150 0.00015 0.00357 -0.00356 0.00264 -0.00449 0.00080 -0.00634 -0.00288 -0.00152 -0.00188 -0.00052 2.73529 2.72275 2.33465 2.33740 2.93417 2.92761 2.91072 2.09116 2.92517 2.89334 2.10137 2.86858 2.09360 2.10062 2.86849 2.09043 2.09579 2.87825 2.08615 2.09656 2.56664 2.07438 2.07469 2.18195 1.93955 1.91342 1.86720 1.96252 1.88407 1.89380 1.95562 1.93459 1.89057 1.94239 1.89950 1.83624 1.95463 1.90499 1.92960 1.91736 1.91228 1.84162 1.96354 1.90413 1.90717 1.91346 1.91532 1.85715 1.97684 1.95899 1.92686 1.86795 1.86676 1.86014 2.03765 2.03248 2.21243 2.15098 2.04387 2.08831 2.16324 2.03211 2.08779 2.04661 2.04323 2.19324 -3.11090 0.06592 -3.09935 0.02706 1.02154 -1.15990 3.11709 -3.08143 1.02032 -0.98588 -1.03116 3.07059 1.06438 -0.79059 -2.91763 1.34731 -2.94293 1.21321 -0.80504 1.25183 -0.87521 -2.89346 -0.94171 -3.05953 1.15110 1.22517 -0.89265 -2.96521 -2.97525 1.19011 -0.88245 -0.70030 -2.82771 1.43162 1.47682 -0.65058 -2.67444 -2.79063 1.36514 -0.65871 -0.59150 2.58936 -2.78039 0.40047 1.44839 -1.65394 0.28749 -2.86215 2.40743 -0.74221 -1.86023 1.27331 0.18845 -2.94264 2.31056 -0.82053 -1.93885 1.21325 0.42397 -2.73423 2.59224 -0.56597 -1.70281 1.42217 0.02236 -3.13005 -3.11098 0.01979 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001772 0.000236 0.006408 0.001746 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.238587e-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 R23 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 11 9 12 9 12 5 6 8 13 7 9 14 10 15 16 11 17 18 12 19 20 11 21 22 1.448 1.4415 1.2364 1.2379 1.5527 1.5492 1.54 1.1064 1.5475 1.5312 1.112 1.5182 1.1079 1.1115 1.5183 1.106 1.1089 1.5239 1.1036 1.1094 1.3586 1.0978 1.098 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0016|-DE/DX = -0.0018|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-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 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 9 5 5 5 6 6 8 4 4 4 7 7 9 4 4 4 10 10 15 5 5 5 11 11 17 4 4 4 12 12 19 1 1 2 6 6 11 7 7 10 1 1 3 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 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-0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 12 12 9 9 6 6 6 8 8 8 13 13 13 5 5 5 8 8 8 13 13 13 5 5 5 6 6 6 13 13 13 4 4 4 9 9 9 14 14 14 4 4 7 7 14 14 4 4 15 15 16 16 5 5 17 17 18 18 4 4 19 19 20 20 6 6 21 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 9 9 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 11 11 2 5 3 8 7 9 14 7 9 14 7 9 14 10 15 16 10 15 16 10 15 16 12 19 20 12 19 20 12 19 20 11 17 18 11 17 18 11 17 18 1 2 1 2 1 2 11 21 11 21 11 21 10 22 10 22 10 22 1 3 1 3 1 3 7 22 7 -178.4743 3.8671 -177.8075 1.6965 58.624 -66.3178 178.8434 -176.3923 58.6658 -56.173 -58.954 176.1041 61.2654 -45.3216 -167.1093 77.2 -168.6788 69.5335 -46.1571 71.6537 -50.134 -165.8246 -53.9256 -175.2496 65.7479 70.2616 -51.0624 -170.065 -170.3937 68.2823 -50.7202 -40.1 -161.9283 82.0332 84.5625 -37.2658 -153.3043 -159.9935 78.1781 -37.8603 -34.1307 148.4808 -159.5328 23.0787 82.7104 -94.6781 16.3994 -164.0067 137.812 -42.5941 -106.6527 72.9412 10.6519 -168.6692 132.1716 -47.1495 -111.1736 69.5052 24.0872 -156.456 148.3732 -32.17 -97.6092 81.8476 1.4465 -179.2515 -178.1384 -DE/DX = 0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.09449999999998 AuxInfo=1/0/N:10,11,6,7,8,4,5,12,9,3,2,1/CRV:1.3,2.3,8.3,9.3,10.1,11.1/rA:22OO1O1CCCCCC3C3C3C3HHHHHHHHHH/rB:;;;s4;s4;s5;s4;s1s2s5;s6;s7s10;s1s3s8;s4;s5;s6;s6;s7;s7;s8;s8;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.192355 0.000000 2.194701 4.382166 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3.664592 2.441300 4.337620 0.000000 2.807990 3.638771 3.537550 2.196702 2.926220 1.113084 3.547223 2.707960 2.870068 2.131643 3.093071 2.761450 3.096996 3.929319 1.768117 0.000000 3.991666 2.497564 6.007834 3.484027 2.180635 3.871538 1.115080 4.668857 2.587283 3.281676 2.144413 4.870624 3.844508 2.636225 4.894334 4.207449 0.000000 4.628291 3.860110 6.251799 2.988083 2.176525 3.653010 1.111029 4.322211 3.418603 3.156639 2.135949 5.052625 2.802954 2.355728 4.427357 4.401718 1.774373 0.000000 3.341155 5.084412 2.650958 2.188771 3.486977 2.731276 4.721416 1.113931 3.918743 4.184277 4.910132 2.138620 2.567701 3.788981 2.600968 2.898085 5.591752 5.113408 0.000000 3.057757 4.590306 2.889333 2.190318 2.848510 3.498475 4.253096 1.112891 3.425543 4.698520 4.966214 2.135107 2.438838 2.623375 3.779129 3.788953 5.000978 4.469079 1.757988 0.000000 5.060462 4.911914 6.131131 3.481965 3.974064 2.193392 3.499274 4.718312 4.458703 1.089827 2.122604 5.224304 3.736672 5.013091 2.439408 2.631630 4.183208 4.088027 4.853114 5.614274 0.000000 5.313588 4.245545 7.011374 3.937329 3.512506 3.494249 2.188915 5.422339 4.147454 2.122047 1.090539 5.900313 4.058960 4.333787 4.217930 4.034702 2.459486 2.581568 5.985131 6.027636 2.482062 0.000000 1.6099833 0.8423800 0.6672013 -9.94819 -9.94335 -9.93945 -9.91926 -9.91884 -9.91031 -9.90923 -1.06004 -1.01660 -0.95780 -0.80561 -0.73843 -0.71500 -0.67467 -0.62259 -0.59526 -0.57684 -0.51671 -0.48539 -0.46546 -0.45216 -0.43848 -0.43529 -0.41325 -0.40065 -0.39406 -0.38681 -0.37480 -0.37158 -0.36003 -0.34692 -0.34221 -0.31451 -0.30517 -0.29450 -0.28517 -0.26044 -0.23600 -0.22801 -0.07998 -0.04484 -0.02245 0.05303 0.07533 0.08043 0.09673 0.09963 0.10639 0.12091 0.12312 0.13315 0.13580 0.15211 0.15702 0.16249 0.17165 0.18010 0.18865 0.19875 0.20106 0.21529 0.23803 0.26378 0.27032 0.27800 0.28771 0.29379 0.30264 0.31697 0.32587 0.32890 0.34451 0.36389 0.37830 0.38621 0.39728 0.40458 0.40865 0.42294 0.43703 0.44515 0.44861 0.47317 0.50246 0.51224 0.52249 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3.538719 3.523460 2.235882 5.469288 4.180536 2.126291 1.098013 5.977471 4.062385 4.376201 4.218012 4.101352 2.514443 2.649204 6.052283 6.041574 2.440863 0.000000 1.5748818 0.8162272 0.6490997 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= 139 139 139 139 139 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 4278 NPrTT= 22018 LenC2= 4115 LenP2D= 14884. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.95D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 139 139 139 139 139 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -573.583578164300 -573.426468388105 0.157109776196 -573.789367318240 -0.362898930135 -573.844270093512 -0.054902775272 -573.876365131161 -0.032095037649 -573.890391957300 -0.014026826139 -573.890908776721 -0.000516819422 -573.890931967905 -0.000023191184 -573.890935069036 -0.000003101131 -573.890884957840 0.000050111196 -573.890884826103 0.000000131737 -573.890885154116 -0.000000328014 -573.890885232396 -0.000000078279 -573.890885239028 -0.000000006632 -573.890885240399 -0.000000001371 -573.890885240446 -0.000000000048 -573.890885240460 -0.000000000014 -573.890885240457 0.000000000003 -573.890885240 18 5.718267966730e+02 -2.784850314807e+03 9.169366378351e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 939524096 MDV= 890731638 LenX= 890731638 LenY= 890711597 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.42175134e+00 1.46941670e+00 -1.40068399e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.001837811 -0.005870316 0.004731555 -0.032242716 -0.058218230 0.020595336 0.063679685 0.017742275 0.018331356 0.000444601 0.005597037 -0.007031067 -0.007230267 0.000940525 -0.009233222 0.007050095 0.002575738 0.001091168 -0.002936792 -0.012354976 -0.010409437 -0.001640169 0.018795848 -0.011313829 0.016276871 0.035996101 -0.018774534 0.003436292 0.014903403 0.013386887 -0.011117990 -0.011816895 -0.007115529 -0.033637803 -0.001086796 -0.014745551 0.003004298 -0.004974806 0.005515233 -0.000408181 0.001559552 0.006900872 0.000372850 -0.000865602 -0.000823093 0.001231161 0.001126353 -0.000697687 0.001643601 0.004446429 -0.001114729 0.000539475 -0.000661160 0.000330898 0.000838616 -0.006352144 0.001323245 -0.000335501 -0.003073001 0.002278211 -0.005847240 0.000038431 0.003719182 -0.004958697 0.001552236 0.003054733 0.063679685 0.015038210 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -573.900398522087 -573.901570970095 -0.001172448008 -573.901574914147 -0.000003944052 -573.901564221071 0.000010693077 -573.901584727630 -0.000020506560 -573.901571039822 0.000013687808 -573.901571105920 -0.000000066098 -573.901571140507 -0.000000034587 -573.901571253681 -0.000000113174 -573.901571258211 -0.000000004530 -573.901571258816 -0.000000000605 -573.901571258899 -0.000000000083 -573.901571258914 -0.000000000015 -573.901571259 13 5.711752017049e+02 -2.765080842359e+03 9.074853653496e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 939524096 MDV= 890731638 LenX= 890731638 LenY= 890711597 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= 9870 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.826818 -18.786898 -18.785495 -10.055414 -10.053411 -9.950973 -9.944761 -9.943637 -9.921597 -9.921511 -9.914796 -9.914194 -1.035258 -0.995821 -0.945549 -0.800815 -0.734777 -0.710749 -0.672306 -0.615271 -0.589842 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22.418114 22.431282 22.530023 22.589624 22.621397 22.632224 22.641524 22.704311 41.470449 41.509636 41.541931 29.114423 29.116339 29.116457 15.957802 15.957133 15.956779 15.958423 15.955155 15.956895 15.957026 15.956000 15.957799 2.501794 2.673018 2.860677 1.390029 1.504542 1.534439 1.636859 1.815479 1.681860 1.458373 1.258329 1.266378 1.247755 1.239904 1.344949 1.586470 1.790135 1.855777 1.852843 1.592911 1.223618 1.550499 1.284843 1.377856 1.657677 2.204596 1.441876 1.447783 2.401858 2.270839 2.495807 1.177594 2.197730 2.245597 1.408584 2.396300 1.473534 1.374945 1.550454 1.280595 1.408123 1.396582 1.357341 1.481390 1.395982 1.205817 1.496247 1.448417 1.601032 1.404521 1.470504 1.308186 1.328547 1.533429 1.459027 1.848310 1.427071 1.738440 1.586925 1.457557 1.548480 1.751286 1.652803 1.781440 1.421045 1.739639 2.157439 1.614229 1.880955 2.037432 1.808691 2.140170 2.357338 2.102488 1.981253 2.147251 2.824827 2.544507 1.942207 2.481945 2.595597 2.415465 2.031976 2.047410 2.804018 2.106128 2.315769 2.332111 2.047682 2.628945 2.641440 2.610137 2.791765 2.875466 2.645816 2.885758 2.906126 2.959884 3.029598 3.110679 3.086809 3.100003 2.752927 2.741880 2.653344 2.836651 2.807626 2.824161 2.663366 2.827463 2.834981 2.854349 3.196947 4.821677 5.088168 5.434045 57.411159 57.401733 57.396899 57.405158 57.413502 57.402309 57.383831 57.385935 57.381311 105.850937 105.844794 105.838424 5.711752017049D+02 PT585.600S 2018-03-25T08:32:59.000+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 22 O O O C C C C C C C C C H H H H H H H H H H -0.204429 -0.129974 -0.142635 -0.142752 -0.233292 -0.459134 -0.478563 -0.565797 0.168887 -0.208876 -0.182749 0.176837 0.254663 0.263210 0.221070 0.236814 0.248984 0.220452 0.259747 0.261570 0.219134 0.216834 0.00000 -9.95097 -9.94476 -9.94364 -9.92160 -9.92151 -9.91480 -9.91419 -1.03526 -0.99582 -0.94555 -0.80082 -0.73478 -0.71075 -0.67231 -0.61527 -0.58984 -0.57623 -0.51346 -0.47989 -0.46151 -0.44673 -0.43888 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25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.82682 -18.78690 -18.78549 -10.05541 -10.05341 -9.95097 -9.94476 -9.94364 -9.92160 -9.92151 -9.91480 -9.91419 -1.03526 -0.99582 -0.94555 -0.80082 -0.73478 -0.71075 -0.67231 -0.61527 -0.58984 -0.57623 -0.51346 -0.47989 -0.46151 -0.44673 -0.43888 -0.43523 -0.40966 -0.39981 -0.39326 -0.38410 -0.37448 -0.36876 -0.35972 -0.34633 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13247 0.85916 0.95941 0.88466 1.07370 1.11744 1.21230 0.24399 0.29851 0.44371 1.13256 0.85908 0.98433 0.84696 1.23385 1.05424 1.07945 0.39570 0.22776 0.34449 1.13257 0.85908 0.98428 0.84809 1.05506 1.24684 1.06432 0.21438 0.41188 0.34970 1.17431 0.81415 0.71869 0.58564 0.85962 0.86335 0.89736 0.02793 0.07247 0.12607 1.17429 0.81408 0.72233 0.61766 0.88275 0.86350 0.89183 0.06211 0.03489 0.15897 1.17425 0.81420 0.72244 0.65813 0.88655 0.91857 0.87495 0.09391 0.19957 0.10920 1.17425 0.81421 0.72237 0.68135 0.83986 0.93476 0.90678 0.07084 0.19878 0.13044 1.17424 0.81416 0.72525 0.67348 0.87813 0.90801 0.90707 0.07315 0.21092 0.18814 1.17471 0.81386 0.80626 0.29134 0.77273 0.85166 0.78240 0.10010 0.08039 0.13760 1.17444 0.81419 0.75093 0.51398 0.87063 0.84900 0.86396 0.04747 0.15329 0.16860 1.17445 0.81420 0.75188 0.50925 0.91432 0.83670 0.83006 0.12308 0.12844 0.09600 1.17471 0.81395 0.80821 0.27931 0.85390 0.78601 0.77004 0.04247 0.12791 0.14684 0.51543 0.22949 0.50887 0.23122 0.51138 0.26838 0.50914 0.25480 0.50606 0.24145 0.50994 0.27122 0.50636 0.23005 0.50475 0.23682 0.51464 0.27229 0.51455 0.27384 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O C C C C C C C C C H H H H H H H H H H -0.225353 -0.158433 -0.166207 -0.139606 -0.222421 -0.451777 -0.473630 -0.552552 0.188936 -0.206524 -0.178386 0.196639 0.255076 0.259911 0.220244 0.236064 0.252484 0.218838 0.263590 0.258429 0.213072 0.211605 0.00000 -1.41797701e+00 1.47884210e+00 -1.41456210e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.6041 3.7588 -3.5955 6.3282 -80.7714 -74.6648 -66.3384 1.6057 -4.7639 4.4456 -6.8465 -0.7399 7.5864 1.6057 -4.7639 4.4456 -53.3965 17.2549 -1.7851 5.5928 -11.0751 -10.1925 2.7007 0.7637 -5.4017 -4.3073 -1555.4131 -699.2943 -284.8124 -15.8878 -52.8962 -7.6333 14.9676 -3.0483 -1.6056 -352.6352 -276.0342 -158.6967 7.1602 -7.7174 -8.6474 0 -573.9015713 8.306E-9 5.18E-4 -5.090206,-0.5501318,5.6403378,1.1937782,-3.5418579,3.3052104 C01 [X(C9H10O3)] -1.417977 1.4788421 -1.4145621 @ -0.000583189 0.000357374 -0.000248549 0.000314262 0.001572171 -0.000467521 -0.001604239 -0.000125097 -0.000800770 -0.000296389 0.000146789 -0.000208809 0.000560573 -0.000124595 0.000553692 -0.000266726 -0.000069939 -0.000042847 -0.000085234 0.000365181 0.000234310 0.000385854 -0.001124541 0.000374205 0.000072639 -0.001967101 0.000210390 -0.000126659 -0.000343704 -0.000325992 0.000059460 0.000217454 0.000262306 0.001621679 0.000449935 0.000976631 -0.000053677 0.000110956 -0.000078679 -0.000149554 0.000075196 -0.000069156 0.000094207 0.000010295 -0.000012703 -0.000015859 0.000051544 0.000107120 -0.000123924 -0.000072376 -0.000104206 -0.000129807 -0.000081689 -0.000028184 0.000025058 0.000198649 -0.000171872 -0.000019172 0.000389019 -0.000106682 0.000214345 0.000128972 0.000052726 0.000106353 -0.000164493 -0.000105409 156.09449999999998 AuxInfo=1/0/N:10,11,6,7,8,4,5,12,9,3,2,1/CRV:1.3,2.3,8.3,9.3,10.1,11.1/rA:22OO1O1CCCCCC3C3C3C3HHHHHHHHHH/rB:;;;s4;s4;s5;s4;s1s2s5;s6;s7s10;s1s3s8;s4;s5;s6;s6;s7;s7;s8;s8;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000278598 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H10O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 156.09449999999998 0 1 AuxInfo=1/0/N:10,11,6,7,8,4,5,12,9,3,2,1/CRV:1.3,2.3,8.3,9.3,10.1,11.1/rA:22OO1O1CCCCCC3C3C3C3HHHHHHHHHH/rB:;;;s4;s4;s5;s4;s1s2s5;s6;s7s10;s1s3s8;s4;s5;s6;s6;s7;s7;s8;s8;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18526.inp" -scrdir="/scratch/" chk=000278598-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 000278598 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 12 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 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 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 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| 0.001979 0.000522 0.028894 0.009655 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.903855e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 712.5187202565 140 328 140 44 44 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 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.09449999999998 AuxInfo=1/0/N:10,11,6,7,8,4,5,12,9,3,2,1/CRV:1.3,2.3,8.3,9.3,10.1,11.1/rA:22OO1O1CCCCCC3C3C3C3HHHHHHHHHH/rB:;;;s4;s4;s5;s4;s1s2s5;s6;s7s10;s1s3s8;s4;s5;s6;s6;s7;s7;s8;s8;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.287845 0.000000 2.289090 4.575839 0.000000 2.848239 3.674679 3.709889 0.000000 2.533605 2.477829 4.196432 1.552699 0.000000 3.332930 3.991242 4.161436 1.549217 2.558291 0.000000 3.841953 2.908110 5.666927 2.571555 1.547498 3.039583 0.000000 2.530820 4.202715 2.460621 1.539988 2.527666 2.568546 3.917236 0.000000 1.448039 1.236424 3.643501 2.538015 1.531172 3.085425 2.541410 2.970153 0.000000 4.212640 4.031801 5.509077 2.542134 2.893732 1.518221 2.540880 3.906109 3.489202 0.000000 4.404297 3.600126 6.079347 2.880935 2.548240 2.532327 1.518267 4.372231 3.289684 1.358595 0.000000 1.441511 3.636936 1.237863 2.558272 2.962682 3.182656 4.436370 1.523869 2.561746 4.456370 4.910866 0.000000 3.896992 4.548048 4.576358 1.106386 2.153286 2.163340 2.765656 2.162542 3.469999 2.862830 3.073602 3.488417 0.000000 2.926891 2.977974 4.380980 2.175970 1.111959 3.508492 2.178737 2.714977 2.114244 3.932116 3.469529 3.217283 2.472368 0.000000 4.184617 5.084403 4.509433 2.180404 3.501563 1.107886 3.960579 2.887698 4.129961 2.161629 3.330868 3.710252 2.422761 4.325950 0.000000 2.828479 3.722631 3.601269 2.201044 2.959432 1.111480 3.630846 2.729561 2.911532 2.161857 3.165295 2.789380 3.084597 3.931610 1.767285 0.000000 4.052680 2.493756 6.127386 3.498142 2.176523 3.911686 1.106043 4.691440 2.613284 3.308701 2.157889 4.935875 3.819014 2.626707 4.913795 4.295203 0.000000 4.682139 3.874543 6.329693 2.997090 2.180655 3.684975 1.108913 4.320456 3.448843 3.200674 2.162014 5.094080 2.776858 2.373139 4.425492 4.461858 1.774709 0.000000 3.366795 5.169963 2.631312 2.209275 3.508793 2.786957 4.765898 1.103642 3.956276 4.257210 4.974064 2.126671 2.586012 3.761560 2.678390 2.926162 5.625350 5.124036 0.000000 3.065334 4.617257 2.902302 2.189059 2.821888 3.522531 4.228750 1.109393 3.415167 4.723555 4.968519 2.128521 2.446718 2.548610 3.823509 3.799382 4.956911 4.418692 1.776075 0.000000 5.080753 4.880392 6.242869 3.531259 3.985637 2.243648 3.529047 4.794044 4.453437 1.097768 2.126426 5.293951 3.782938 5.029879 2.506034 2.679080 4.194333 4.130406 4.975984 5.679306 0.000000 5.373185 4.243554 7.135935 3.969534 3.538720 3.523460 2.235883 5.469289 4.180537 2.126292 1.098013 5.977471 4.062386 4.376201 4.218012 4.101352 2.514443 2.649204 6.052284 6.041574 2.440864 0.000000 C9H10O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.09449999999998 AuxInfo=1/0/N:10,11,6,7,8,4,5,12,9,3,2,1/CRV:1.3,2.3,8.3,9.3,10.1,11.1/rA:22OO1O1CCCCCC3C3C3C3HHHHHHHHHH/rB:;;;s4;s4;s5;s4;s1s2s5;s6;s7s10;s1s3s8;s4;s5;s6;s6;s7;s7;s8;s8;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.5748819 0.8162273 0.6490997 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= 4278 NPrTT= 22018 LenC2= 4115 LenP2D= 14884. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.95D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 139 139 139 139 139 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -573.592080427996 -573.657541620361 -0.065461192365 -573.735677077717 -0.078135457356 -573.187500947041 0.548176130677 -573.868339805336 -0.680838858295 -573.898404195620 -0.030064390284 -573.901411894324 -0.003007698705 -573.901512839007 -0.000100944683 -573.901523331381 -0.000010492374 -573.901556464770 -0.000033133389 -573.901552138158 0.000004326612 -573.901556912380 -0.000004774222 -573.901557013338 -0.000000100958 -573.901557050248 -0.000000036910 -573.901557052745 -0.000000002497 -573.901557052913 -0.000000000168 -573.901557052947 -0.000000000035 -573.901557052946 0.000000000001 -573.901557053 18 5.711753314019e+02 -2.765081030792e+03 9.074854220806e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194231. IVT= 79306 IEndB= 79306 NGot= 939524096 MDV= 890731406 LenX= 890731406 LenY= 890711365 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= 9870 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50121504. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.12D-15 1.45D-09 XBig12= 1.57D+02 6.91D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.12D-15 1.45D-09 XBig12= 8.17D+01 2.47D+00. 66 vectors produced by pass 2 Test12= 6.12D-15 1.45D-09 XBig12= 2.98D-01 8.99D-02. 66 vectors produced by pass 3 Test12= 6.12D-15 1.45D-09 XBig12= 1.46D-04 1.07D-03. 43 vectors produced by pass 4 Test12= 6.12D-15 1.45D-09 XBig12= 2.11D-08 1.28D-05. 5 vectors produced by pass 5 Test12= 6.12D-15 1.45D-09 XBig12= 1.72D-12 1.03D-07. 2 vectors produced by pass 6 Test12= 6.12D-15 1.45D-09 XBig12= 5.76D-16 1.91D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 314 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 115.873 -15.055 94.693 -2.852 3.441 78.791 203.623 -50.950 180.574 -16.074 6.696 141.218 (Enter /mnt/data/applications/G09/g09/l716.exe) PT840.600S 2018-03-25T08:36:33.000+02:00 -18.82681 -18.78690 -18.78549 -10.05541 -10.05341 -9.95097 -9.94476 -9.94363 -9.92160 -9.92151 -9.91480 -9.91420 -1.03526 -0.99582 -0.94555 -0.80081 -0.73478 -0.71075 -0.67231 -0.61527 -0.58984 -0.57623 -0.51346 -0.47988 -0.46150 -0.44673 -0.43887 -0.43523 -0.40966 -0.39981 -0.39325 -0.38410 -0.37448 -0.36876 -0.35972 -0.34633 -0.34010 -0.31603 -0.30585 -0.29678 -0.28508 -0.25869 -0.23981 -0.22744 -0.09166 -0.05606 -0.02828 0.03713 0.07360 0.07600 0.09265 0.09415 0.10015 0.10925 0.12007 0.12937 0.13427 0.15031 0.15235 0.15936 0.16519 0.17457 0.18553 0.19293 0.19829 0.20959 0.23656 0.25429 0.26490 0.27311 0.28190 0.28838 0.29480 0.31213 0.32094 0.32409 0.34263 0.35455 0.36950 0.38206 0.39057 0.40077 0.40132 0.41697 0.42720 0.43641 0.44316 0.47257 0.48222 0.49240 0.50589 0.53045 0.53332 0.57366 0.59513 0.61366 0.63817 0.69939 0.70986 0.73323 0.74778 0.77661 0.78629 0.80401 0.85094 0.85567 0.87725 0.88393 0.90451 0.90763 0.95782 1.00028 1.01449 1.04030 1.09059 1.09225 1.11140 1.14246 1.15736 1.16414 1.19381 1.29002 1.32554 1.33694 1.46098 1.61643 1.65682 1.73246 22.31538 22.41812 22.43128 22.53003 22.58963 22.62140 22.63223 22.64153 22.70431 41.47045 41.50964 41.54193 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O C C C C C C C C C H H H H H H H H H H -0.225350 -0.158431 -0.166210 -0.139505 -0.222298 -0.451886 -0.473625 -0.552544 0.188879 -0.206531 -0.178407 0.196638 0.255031 0.259900 0.220262 0.236092 0.252474 0.218815 0.263599 0.258412 0.213071 0.211613 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O C C C C C C C C C -0.225350 -0.158431 -0.166210 0.115526 0.037602 0.004469 -0.002335 -0.030533 0.188879 0.006540 0.033206 0.196638 0.00000 -1.36260649e+00 -1.53235430e+00 1.41216152e+00 1.15872892e+02 -1.50554735e+01 9.46932131e+01 -2.85182292e+00 3.44056785e+00 7.87905737e+01 -18.2342 -11.8392 -0.0009 -0.0006 0.0002 12.5743 49.0414 98.5481 115.0461 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 48.9709 98.5416 115.0230 158.8150 265.3370 302.9815 329.8314 368.9612 386.0575 464.9644 471.2011 501.9322 525.7139 568.8413 621.8538 649.2578 692.7128 745.2760 789.0938 842.9171 868.8311 891.1113 914.9920 937.3948 969.1898 975.3864 987.7370 999.0144 1065.3869 1081.1366 1102.8954 1130.8790 1176.1778 1179.9789 1198.3840 1235.0645 1248.4047 1268.7317 1304.0435 1319.1703 1343.7788 1352.6595 1361.2938 1379.4105 1440.7205 1453.7754 1464.8667 1672.5174 1678.6856 1709.2027 2953.0540 2957.1208 2981.7191 2985.0499 3006.2885 3026.0878 3038.7421 3072.1502 3108.7036 3138.8977 5.9552 3.7286 10.6062 3.0443 2.7512 2.4654 6.1200 5.5235 2.3694 7.2301 4.7559 5.2149 3.7222 3.9934 4.4252 2.3383 1.8161 4.7056 2.6217 4.9795 2.8202 3.3566 3.1055 3.1878 1.9759 1.4465 2.1694 2.1073 1.8651 2.1914 1.7744 2.1069 1.3703 1.1378 1.0957 1.4229 1.3235 1.7751 1.4984 1.5409 1.4963 1.4749 1.6542 1.5797 1.0785 1.0865 1.0887 12.0634 6.5312 12.2640 1.0675 1.0766 1.0666 1.0661 1.0894 1.0905 1.0959 1.0947 1.0845 1.0994 0.0084 0.0213 0.0827 0.0452 0.1141 0.1333 0.3923 0.4430 0.2081 0.9209 0.6222 0.7741 0.6061 0.7613 1.0082 0.5807 0.5135 1.5399 0.9618 2.0845 1.2543 1.5704 1.5318 1.6504 1.0936 0.8108 1.2470 1.2391 1.2473 1.5091 1.2717 1.5876 1.1169 0.9334 0.9271 1.2788 1.2153 1.6835 1.5013 1.5799 1.5919 1.5900 1.8061 1.7710 1.3190 1.3530 1.3764 19.8821 10.8438 21.1091 5.4845 5.5470 5.5870 5.5970 5.8007 5.8836 5.9621 6.0876 6.1750 6.3821 0.7169 2.0835 1.0760 1.8783 4.7633 1.2114 7.0691 6.2799 1.7799 10.2394 2.4038 16.6157 13.1138 2.2345 3.2118 32.3377 38.5355 2.7959 9.9804 36.9797 90.0731 4.7313 9.5389 260.6047 82.8239 47.6703 41.2588 34.7901 8.8363 25.0489 2.1377 53.3310 21.7783 4.6749 0.2214 7.0281 2.5094 8.2093 6.1725 6.0847 0.5485 7.7807 4.3444 0.1977 17.2932 21.2899 9.6041 333.9572 21.8755 139.1813 16.7306 23.1005 33.7210 11.5311 11.2854 36.4367 7.4641 6.6358 4.9481 45.7964 8 8 8 6 6 6 6 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