Gaussian 09 GINC-KIMIK2123 CBGUSER 000077586 EM64L-G09RevD.01 18-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 196.11529999999993 0 1 AuxInfo=1/0/N:15,14,9,5,12,7,8,6,13,11,10,3,2,4,1/CRV:3.3,5.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:29OOOO1CC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s1s4s7;s2s8;s9;s3s11s12;s1;s14;s5;s5;s7;s7;s8;s9;s12;s14;s14;s15;s15;s15;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14229.inp" -scrdir="/scratch/" chk=000077586.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000077586 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 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 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 R24 R25 R26 R27 R28 R29 1 1 2 2 3 3 4 5 5 5 5 6 6 7 7 7 8 8 9 9 11 12 12 14 14 14 15 15 15 10 14 11 28 13 29 10 6 7 16 17 8 9 10 18 19 11 20 12 21 13 13 22 15 23 24 25 26 27 1.366 1.4313 1.3622 0.9731 1.3623 0.9727 1.2233 1.5067 1.5284 1.0981 1.0981 1.3873 1.3872 1.5117 1.0964 1.0964 1.3949 1.0869 1.395 1.0863 1.3949 1.3948 1.0867 1.5139 1.0956 1.0957 1.0935 1.095 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A44 A45 A46 A47 A48 10 11 13 6 6 6 7 7 16 5 5 8 5 5 5 10 10 18 6 6 11 6 6 12 1 1 4 2 2 8 9 9 13 3 3 11 1 1 1 15 15 23 14 14 14 25 25 26 1 2 3 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 28 29 7 16 17 16 17 17 8 9 9 10 18 19 18 19 19 11 20 20 12 21 21 4 7 7 8 13 13 13 22 22 11 12 12 15 23 24 23 24 24 25 26 27 26 27 27 115.51 108.3149 109.0031 111.7217 109.6375 109.6424 110.1941 110.1952 105.2486 119.4616 119.4372 121.1011 111.9353 110.0574 109.9539 108.0934 108.1081 108.6029 119.4541 120.7394 119.8064 119.4452 121.1036 119.4511 125.8923 108.8729 125.2348 119.4545 120.5497 119.9958 120.0039 119.229 120.7671 120.5552 119.4449 120.0 109.0141 109.4656 109.4581 109.7473 109.7435 109.3979 110.9558 110.6031 110.6015 108.8457 108.8527 106.8682 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 10 10 10 28 28 29 29 7 7 16 16 17 17 6 6 6 16 16 16 17 17 17 5 5 9 9 5 5 8 8 5 5 18 18 19 19 6 6 20 20 6 6 21 21 2 2 8 8 9 9 22 22 1 1 1 23 23 23 24 24 24 1 1 1 1 1 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 10 10 14 14 14 11 11 13 13 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 4 7 15 23 24 8 13 11 12 8 9 8 9 8 9 10 18 19 10 18 19 10 18 19 11 20 11 20 12 21 12 21 1 4 1 4 1 4 2 13 2 13 13 22 13 22 3 12 3 12 3 11 3 11 25 26 27 25 26 27 25 26 27 0.0047 -179.9438 179.996 -59.9487 59.9501 179.9969 0.0021 -179.9981 0.0025 -89.9976 89.9942 147.544 -32.4642 32.4656 -147.5426 179.79 -59.9812 59.6127 -58.0707 62.1582 -178.248 57.6435 177.8724 -62.5337 179.9883 0.106 -0.0034 -179.8856 179.9986 -0.1101 -0.0097 179.8815 -178.7592 1.2918 59.8725 -120.0765 -57.5102 122.5409 -179.9907 0.0042 -0.1073 179.8875 0.022 179.9727 -179.871 0.0797 0.0036 -179.997 -179.9913 0.0081 179.9781 -0.0213 0.0282 -179.9712 -179.997 -59.099 59.0972 60.1217 -178.9803 -60.784 -60.1274 60.7706 178.9669 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 174 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 29 29 29 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= 7021 NPrTT= 35868 LenC2= 6052 LenP2D= 19944. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 4.89D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00052 0.00390 0.00583 0.00614 0.01281 0.01612 0.02140 0.02156 0.02157 0.02163 0.02164 0.02178 0.02185 0.02189 0.02204 0.02211 0.02238 0.03722 0.04210 0.04540 0.04836 0.05312 0.05499 0.05534 0.05688 0.05809 0.09176 0.09414 0.10969 0.12766 0.13166 0.13576 0.15223 0.15974 0.16000 0.16000 0.16014 0.16137 0.16524 0.17535 0.19902 0.21591 0.22050 0.22540 0.22695 0.23708 0.24028 0.24885 0.25044 0.25105 0.25488 0.27047 0.29442 0.30042 0.31296 0.31684 0.33140 0.33879 0.33992 0.34075 0.34107 0.34165 0.34241 0.34425 0.34504 0.34889 0.35177 0.35237 0.36585 0.42717 0.43077 0.46141 0.46434 0.47308 0.51801 0.52049 0.52587 0.52917 0.53727 0.57211 0.91882 RFO step: Lambda=-5.56276668D-07. 1 2 3 0.00212419 0.00000228 0.00000000 0.00000109 0.00000024 0.00000024 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 A44 A45 A46 A47 A48 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 2.64140 2.83035 2.64326 1.87743 2.67772 1.86420 2.36831 2.87664 2.92626 2.08761 2.08921 2.68281 2.67768 2.87398 2.09198 2.09070 2.65629 2.07019 2.67694 2.07061 2.68507 2.65565 2.07404 2.88206 2.08831 2.08851 2.08892 2.08529 2.08517 2.02663 1.89740 1.95349 1.94849 1.92895 1.93144 1.90047 1.89649 1.85523 2.09668 2.11115 2.07506 1.96542 1.93054 1.93568 1.89168 1.89363 1.84211 2.10508 2.11332 2.06473 2.11049 2.08840 2.08428 2.14678 1.92751 2.20889 2.09711 2.09605 2.09002 2.08315 2.09912 2.10091 1.98770 2.19289 2.10258 1.86228 1.88963 1.89022 1.96640 1.96588 1.88670 1.91677 1.93608 1.93601 1.89136 1.89152 1.89088 -0.00080 -3.14001 -3.13508 -1.01424 1.02755 -3.13028 0.00615 -3.12684 0.00896 -1.38712 1.72784 2.77798 -0.39024 0.72763 -2.44060 3.13680 -1.02679 1.01097 -1.01187 1.10772 -3.13770 1.00186 3.12146 -1.12397 3.11369 -0.03927 -0.00182 3.12840 -3.11290 0.03527 0.00238 -3.13263 -3.09074 0.05335 1.05089 -2.08821 -0.94125 2.20283 3.13601 -0.00044 0.00547 -3.13098 -0.00066 -3.13669 3.13436 -0.00167 0.00188 -3.13424 3.13834 0.00221 -3.13710 -0.00165 -0.00107 3.13437 3.14153 -1.05132 1.05105 1.07014 -3.12271 -1.02034 -1.06983 1.02051 3.12288 0.00017 -0.00035 0.00012 0.00008 0.00012 0.00000 0.00000 -0.00009 -0.00001 -0.00004 -0.00003 -0.00008 -0.00008 -0.00017 0.00000 0.00000 -0.00005 -0.00003 -0.00009 -0.00001 -0.00005 -0.00011 -0.00005 -0.00001 0.00000 -0.00001 -0.00002 -0.00004 -0.00004 -0.00003 -0.00006 0.00000 0.00009 -0.00001 -0.00002 -0.00004 -0.00003 0.00002 0.00008 -0.00006 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00001 -0.00002 -0.00003 0.00004 -0.00001 0.00005 -0.00004 -0.00001 -0.00005 0.00004 0.00000 0.00002 -0.00005 0.00003 -0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 0.00004 0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00002 -0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00003 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00003 0.00046 -0.00169 0.00048 0.00022 0.00025 0.00000 0.00011 -0.00032 -0.00001 -0.00008 -0.00004 -0.00025 0.00002 -0.00066 0.00005 0.00004 -0.00006 -0.00003 -0.00031 0.00002 -0.00010 -0.00012 -0.00011 0.00008 0.00013 0.00011 0.00002 -0.00012 -0.00011 0.00015 -0.00063 -0.00010 0.00038 0.00009 0.00003 -0.00024 -0.00030 0.00000 0.00043 -0.00027 -0.00014 0.00007 0.00018 0.00016 0.00003 0.00013 -0.00062 -0.00016 0.00045 -0.00029 0.00032 -0.00033 0.00001 -0.00047 0.00030 0.00017 -0.00014 -0.00011 0.00025 -0.00018 0.00015 0.00002 -0.00004 0.00013 -0.00009 0.00066 0.00054 0.00064 -0.00044 -0.00038 -0.00091 0.00007 -0.00016 -0.00015 0.00000 -0.00003 0.00027 0.00043 -0.00025 -0.00186 -0.00170 -0.00214 -0.00037 -0.00025 -0.00001 -0.00007 -0.00163 -0.00087 -0.00165 -0.00089 -0.00172 -0.00096 0.00067 0.00089 0.00034 0.00088 0.00110 0.00055 0.00059 0.00080 0.00025 0.00030 0.00034 -0.00044 -0.00040 -0.00043 -0.00016 0.00033 0.00060 0.00037 -0.00034 0.00008 -0.00063 0.00072 0.00001 0.00029 0.00017 0.00025 0.00013 0.00004 -0.00003 -0.00023 -0.00030 0.00003 0.00009 0.00015 0.00021 -0.00025 -0.00032 -0.00017 -0.00024 -0.00033 -0.00039 -0.00025 -0.00117 -0.00123 -0.00109 0.00066 0.00060 0.00074 0.00011 -0.00018 -0.00001 0.00000 0.00006 0.00002 -0.00008 -0.00001 -0.00002 -0.00002 0.00000 0.00003 -0.00010 -0.00012 0.00000 -0.00003 -0.00001 -0.00008 0.00005 -0.00002 -0.00007 -0.00005 -0.00004 0.00001 -0.00002 -0.00004 -0.00010 0.00001 0.00002 -0.00013 0.00016 0.00005 0.00043 -0.00009 -0.00008 -0.00015 -0.00004 -0.00009 0.00015 -0.00013 -0.00001 -0.00014 0.00004 0.00013 -0.00001 -0.00006 0.00004 0.00001 -0.00002 0.00002 0.00000 0.00003 -0.00004 0.00012 -0.00005 -0.00007 0.00012 -0.00010 -0.00002 -0.00002 -0.00009 0.00011 0.00003 -0.00006 0.00003 -0.00011 -0.00009 -0.00002 0.00001 0.00014 0.00006 -0.00013 0.00014 0.00010 -0.00002 -0.00005 -0.00005 0.00006 0.00040 -0.00117 -0.00127 -0.00126 -0.00009 -0.00017 -0.00009 0.00002 0.00075 0.00119 0.00072 0.00116 0.00093 0.00137 0.00023 0.00015 0.00030 0.00029 0.00021 0.00036 0.00008 0.00000 0.00016 0.00029 0.00003 -0.00014 -0.00040 -0.00039 -0.00019 0.00005 0.00025 0.00078 0.00113 0.00082 0.00118 0.00081 0.00117 0.00006 0.00014 0.00030 0.00039 0.00005 0.00004 -0.00015 -0.00015 0.00015 0.00004 0.00007 -0.00004 -0.00017 -0.00005 -0.00017 -0.00005 -0.00023 -0.00025 -0.00015 -0.00006 -0.00007 0.00002 -0.00025 -0.00027 -0.00018 0.00057 -0.00187 0.00048 0.00023 0.00031 0.00002 0.00003 -0.00033 -0.00003 -0.00010 -0.00005 -0.00021 -0.00007 -0.00078 0.00005 0.00001 -0.00007 -0.00011 -0.00026 0.00000 -0.00018 -0.00017 -0.00016 0.00009 0.00011 0.00007 -0.00008 -0.00011 -0.00010 0.00002 -0.00047 -0.00005 0.00081 0.00000 -0.00005 -0.00039 -0.00034 -0.00009 0.00058 -0.00040 -0.00015 -0.00007 0.00022 0.00030 0.00002 0.00007 -0.00058 -0.00016 0.00042 -0.00027 0.00032 -0.00030 -0.00003 -0.00035 0.00026 0.00010 -0.00002 -0.00021 0.00023 -0.00019 0.00006 0.00013 -0.00001 0.00008 -0.00006 0.00055 0.00045 0.00061 -0.00042 -0.00024 -0.00085 -0.00006 -0.00002 -0.00004 -0.00002 -0.00008 0.00022 0.00049 0.00015 -0.00303 -0.00297 -0.00339 -0.00047 -0.00043 -0.00010 -0.00005 -0.00087 0.00033 -0.00093 0.00027 -0.00079 0.00041 0.00090 0.00104 0.00064 0.00117 0.00130 0.00091 0.00067 0.00080 0.00041 0.00059 0.00038 -0.00058 -0.00080 -0.00081 -0.00035 0.00038 0.00085 0.00115 0.00080 0.00090 0.00055 0.00153 0.00118 0.00035 0.00031 0.00055 0.00051 0.00009 0.00001 -0.00038 -0.00046 0.00017 0.00013 0.00021 0.00017 -0.00042 -0.00037 -0.00034 -0.00029 -0.00056 -0.00064 -0.00040 -0.00123 -0.00130 -0.00107 0.00040 0.00033 0.00056 2.64197 2.82848 2.64374 1.87766 2.67803 1.86422 2.36834 2.87631 2.92622 2.08751 2.08916 2.68260 2.67761 2.87320 2.09202 2.09071 2.65622 2.07009 2.67668 2.07060 2.68489 2.65548 2.07388 2.88214 2.08842 2.08858 2.08884 2.08518 2.08508 2.02665 1.89694 1.95344 1.94930 1.92895 1.93140 1.90008 1.89615 1.85514 2.09726 2.11074 2.07491 1.96534 1.93076 1.93598 1.89170 1.89370 1.84153 2.10492 2.11375 2.06446 2.11081 2.08810 2.08425 2.14643 1.92777 2.20898 2.09709 2.09583 2.09025 2.08295 2.09918 2.10104 1.98768 2.19297 2.10252 1.86283 1.89008 1.89083 1.96598 1.96564 1.88585 1.91671 1.93606 1.93597 1.89135 1.89144 1.89110 -0.00031 -3.13985 -3.13811 -1.01721 1.02416 -3.13075 0.00573 -3.12694 0.00890 -1.38799 1.72817 2.77705 -0.38997 0.72684 -2.44019 3.13770 -1.02575 1.01161 -1.01071 1.10903 -3.13679 1.00253 3.12226 -1.12356 3.11428 -0.03890 -0.00240 3.12761 -3.11371 0.03493 0.00277 -3.13178 -3.08959 0.05414 1.05179 -2.08767 -0.93972 2.20401 3.13636 -0.00013 0.00603 -3.13047 -0.00057 -3.13668 3.13399 -0.00212 0.00206 -3.13411 3.13855 0.00238 -3.13751 -0.00202 -0.00141 3.13408 3.14097 -1.05196 1.05065 1.06891 -3.12402 -1.02141 -1.06942 1.02083 3.12344 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000346 0.000048 0.006210 0.002124 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.714244e-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 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 3 3 4 5 5 5 5 6 6 7 7 7 8 8 9 9 11 12 12 14 14 14 15 15 15 10 14 11 28 13 29 10 6 7 16 17 8 9 10 18 19 11 20 12 21 13 13 22 15 23 24 25 26 27 1.3978 1.4978 1.3988 0.9935 1.417 0.9865 1.2533 1.5223 1.5485 1.1047 1.1056 1.4197 1.417 1.5208 1.107 1.1064 1.4056 1.0955 1.4166 1.0957 1.4209 1.4053 1.0975 1.5251 1.1051 1.1052 1.1054 1.1035 1.1034 -DE/DX = 0.0002|-DE/DX = -0.0003|-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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 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 A44 A45 A46 A47 A48 10 11 13 6 6 6 7 7 16 5 5 8 5 5 5 10 10 18 6 6 11 6 6 12 1 1 4 2 2 8 9 9 13 3 3 11 1 1 1 15 15 23 14 14 14 25 25 26 1 2 3 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 28 29 7 16 17 16 17 17 8 9 9 10 18 19 18 19 19 11 20 20 12 21 21 4 7 7 8 13 13 13 22 22 11 12 12 15 23 24 23 24 24 25 26 27 26 27 27 116.1174 108.7132 111.9269 111.6402 110.5205 110.6636 108.8887 108.6608 106.2969 120.1311 120.9597 118.892 112.61 110.6117 110.9063 108.3851 108.497 105.5452 120.6121 121.0846 118.3002 120.922 119.6566 119.4203 123.0016 110.4385 126.5598 120.1555 120.0946 119.7492 119.3554 120.2705 120.3733 113.8866 125.6436 120.4691 106.7007 108.2677 108.3017 112.6663 112.6368 108.0999 109.8229 110.9293 110.9252 108.3672 108.3761 108.3394 -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 = 0.0001|-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 = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 14 14 10 10 10 28 28 29 29 7 7 16 16 17 17 6 6 6 16 16 16 17 17 17 5 5 9 9 5 5 8 8 5 5 18 18 19 19 6 6 20 20 6 6 21 21 2 2 8 8 9 9 22 22 1 1 1 23 23 23 24 24 1 1 1 1 1 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 10 10 14 14 14 11 11 13 13 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 4 7 15 23 24 8 13 11 12 8 9 8 9 8 9 10 18 19 10 18 19 10 18 19 11 20 11 20 12 21 12 21 1 4 1 4 1 4 2 13 2 13 13 22 13 22 3 12 3 12 3 11 3 11 25 26 27 25 26 27 25 26 -0.046 -179.909 -179.6268 -58.1116 58.8744 -179.3518 0.3526 -179.1549 0.5131 -79.4762 98.9978 159.1667 -22.3593 41.6899 -139.8361 179.7252 -58.8308 57.9241 -57.9761 63.4679 -179.7772 57.4024 178.8464 -64.3988 178.4012 -2.2503 -0.1042 179.2443 -178.356 2.0211 0.1366 -179.4863 -177.0865 3.0564 60.2113 -119.6458 -53.9299 126.2131 179.68 -0.0255 0.3136 -179.3919 -0.038 -179.7193 179.5859 -0.0954 0.108 -179.579 179.8136 0.1267 -179.7426 -0.0948 -0.0616 179.5862 179.9966 -60.2363 60.2208 61.3144 -178.9184 -58.4613 -61.2965 58.4707 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 196.11529999999993 AuxInfo=1/0/N:15,14,9,5,12,7,8,6,13,11,10,3,2,4,1/CRV:3.3,5.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:29OOOO1CC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s1s4s7;s2s8;s9;s3s11s12;s1;s14;s5;s5;s7;s7;s8;s9;s12;s14;s14;s15;s15;s15;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.666509 0.000000 8.598838 2.779844 0.000000 2.306879 7.453366 8.441106 0.000000 3.703798 4.881196 5.643339 2.819794 0.000000 4.854362 3.643829 4.136655 4.315017 1.506690 0.000000 2.342500 5.565328 6.369071 2.432204 1.528366 2.512076 0.000000 5.558506 2.381218 3.664029 5.141599 2.500156 1.387286 3.326102 0.000000 5.572294 4.152059 3.655428 5.134680 2.499746 1.387169 3.325666 2.415967 0.000000 1.366003 6.915302 7.851058 1.223284 2.519425 3.857140 1.511746 4.656234 4.658404 0.000000 6.779550 1.362236 2.394489 6.500996 3.781930 2.402792 4.548901 1.394900 2.789865 5.960493 0.000000 6.791022 3.663918 2.381066 6.495601 3.781675 2.402679 4.548696 2.789677 1.395012 5.962303 2.415976 0.000000 7.319294 2.394394 1.362272 7.081031 4.281117 2.774426 5.050337 2.415989 2.416117 6.516230 1.394904 1.394825 0.000000 1.431320 8.997567 10.005149 2.716297 4.882819 6.162053 3.676770 6.872088 6.885555 2.366161 8.139740 8.151274 8.709960 0.000000 2.398415 9.842495 10.819278 4.205739 6.099044 7.231058 4.723642 7.867820 7.889099 3.662210 9.045508 9.064216 9.588997 1.513870 0.000000 4.018007 5.687708 6.098752 2.748232 1.098087 2.141948 2.168038 3.343711 2.638446 2.758889 4.501343 4.005367 4.763731 5.041918 6.343414 0.000000 4.003706 4.898511 6.102843 2.756791 1.098127 2.142041 2.168081 2.639083 3.343467 2.755614 4.005918 4.501256 4.764001 5.028100 6.323854 1.745269 0.000000 2.582142 5.891057 6.249726 3.109886 2.165009 2.763857 1.096359 3.752626 3.125842 2.125290 4.771170 4.295812 4.994927 3.935939 4.791652 2.519013 3.075443 0.000000 2.563963 5.110736 6.247530 3.122402 2.163758 2.759411 1.096443 3.122028 3.747034 2.125542 4.290905 4.765117 4.989102 3.923171 4.769799 3.074621 2.520002 1.780771 0.000000 5.404101 2.616340 4.543452 4.954257 2.710333 2.155772 3.397351 1.086905 3.402214 4.529540 2.152755 3.876576 3.399683 6.632049 7.632337 3.677633 2.452957 4.075314 2.986758 0.000000 5.435339 5.238335 4.526875 4.948417 2.715835 2.158967 3.402551 3.404086 1.086295 4.540096 3.876123 2.148552 3.396775 6.663135 7.677048 2.458744 3.682960 2.993665 4.075148 4.305002 0.000000 7.491317 4.552603 2.632537 7.238664 4.644983 3.383647 5.344534 3.876297 2.146494 6.710898 3.405874 1.086691 2.162681 8.829827 9.699403 4.696239 5.439076 4.926988 5.647881 4.963201 2.459757 0.000000 2.072266 9.059786 10.327767 2.690542 5.060837 6.404140 4.024689 6.978905 7.291614 2.645450 8.301388 8.566096 9.013817 1.095638 2.147802 5.280389 4.965185 4.534754 4.161320 6.583262 7.167960 9.328890 0.000000 2.072235 9.527810 10.332646 2.690536 5.071058 6.413202 4.023983 7.290164 6.997806 2.645382 8.565360 8.318091 9.021451 1.095721 2.147815 4.990305 5.283459 4.163236 4.522530 7.151852 6.617725 8.913678 1.788427 0.000000 3.355670 10.857759 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4.541883 6.734749 4.330279 3.772262 8.207949 3.193944 2.383001 1.914377 10.346081 11.146701 6.344683 6.597419 6.480458 6.726918 5.295485 4.465814 2.205173 10.746844 10.597083 12.205427 10.922842 11.065692 3.228852 0.000000 1.6171001 0.1912352 0.1879412 -9.96273 -9.96083 -9.94978 -9.90578 -9.90432 -9.90152 -9.89475 -9.89462 -9.89088 -9.89006 -1.02864 -1.00956 -0.98125 -0.94876 -0.78842 -0.73392 -0.70906 -0.68251 -0.67114 -0.61499 -0.58352 -0.56328 -0.54908 -0.51475 -0.50893 -0.47642 -0.45389 -0.44926 -0.43617 -0.41585 -0.40858 -0.40664 -0.39278 -0.38966 -0.36227 -0.35840 -0.35678 -0.34501 -0.34119 -0.33085 -0.32252 -0.31705 -0.30667 -0.30099 -0.29770 -0.29268 -0.28096 -0.25734 -0.22789 -0.21150 -0.18216 -0.03638 -0.02911 -0.01170 0.01732 0.07082 0.08002 0.09066 0.09281 0.10462 0.11104 0.11707 0.13015 0.14511 0.14936 0.15739 0.16476 0.16791 0.17291 0.18110 0.18383 0.18830 0.19083 0.20520 0.21001 0.22602 0.22808 0.24016 0.24663 0.25076 0.26927 0.27315 0.27583 0.27736 0.29453 0.30001 0.31136 0.32411 0.33016 0.33158 0.33939 0.34411 0.36449 0.37802 0.38425 0.39308 0.40340 0.40509 0.40722 0.41694 0.43232 0.43932 0.45431 0.46743 0.46938 0.49096 0.49614 0.50749 0.52563 0.54473 0.55501 0.55882 0.58269 0.59113 0.65545 0.66415 0.66625 0.67969 0.70458 0.71812 0.74825 0.76496 0.77407 0.77633 0.78505 0.81152 0.84131 0.85427 0.86537 0.87990 0.90693 0.91374 0.94040 0.95780 0.97273 0.99318 1.00794 1.02355 1.02998 1.06478 1.07272 1.08213 1.08546 1.09252 1.10435 1.12065 1.15567 1.17017 1.21416 1.26605 1.31821 1.33167 1.40153 1.47590 1.65478 1.72507 1.74155 1.75033 22.29766 22.41512 22.49963 22.53521 22.58514 22.61845 22.63027 22.66682 22.69506 22.71747 22.81137 41.51504 41.51546 41.53210 41.54500 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 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0.92099 0.89456 0.84076 0.13695 0.09259 0.25525 1.17426 0.81399 0.76675 0.27512 0.77879 0.95552 0.87002 0.03136 0.03787 0.15733 1.17432 0.81426 0.74891 0.57301 0.70168 0.97868 0.94335 0.01748 0.17702 0.10633 1.17418 0.81434 0.72683 0.67203 0.91451 0.92913 0.89393 0.18530 0.21513 0.15769 0.51533 0.25554 0.51532 0.25449 0.51156 0.23156 0.51131 0.22861 0.51500 0.21848 0.52036 0.23650 0.51911 0.26460 0.51812 0.25830 0.51818 0.25928 0.51197 0.27300 0.51270 0.25921 0.51261 0.25830 0.48618 0.13629 0.48700 0.14126 0.3261 1.5166 -2.9791 3.3588 -67.2116 -86.1854 -93.1807 11.2311 -1.9075 -5.4879 14.9810 -3.9928 -10.9882 11.2311 -1.9075 -5.4879 13.6343 15.0303 -1.8804 14.7345 17.3111 -58.9284 28.6166 0.6331 -7.9945 -2.3825 -5273.9092 -550.9072 -444.0622 148.4390 -106.1986 5.9376 -0.0312 -21.1277 -11.6733 -1074.2134 -1150.1782 -161.5576 -83.1015 -45.9535 26.3840 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.11529999999993 AuxInfo=1/0/N:15,14,9,5,12,7,8,6,13,11,10,3,2,4,1/CRV:3.3,5.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:29OOOO1CC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s1s4s7;s2s8;s9;s3s11s12;s1;s14;s5;s5;s7;s7;s8;s9;s12;s14;s14;s15;s15;s15;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.632135 0.000000 8.734245 2.697384 0.000000 2.330805 7.594349 8.627471 0.000000 3.779029 4.980042 5.766353 2.894462 0.000000 4.938007 3.731892 4.245280 4.403202 1.522252 0.000000 2.398206 5.548042 6.470649 2.480784 1.548508 2.540414 0.000000 5.548878 2.430586 3.684824 5.247090 2.549983 1.419680 3.287431 0.000000 5.794103 4.218996 3.775242 5.277998 2.558184 1.416969 3.472802 2.442781 0.000000 1.397770 6.929974 7.969404 1.253256 2.553756 3.899616 1.520845 4.658330 4.801715 0.000000 6.787164 1.398754 2.378503 6.618901 3.845614 2.454326 4.538343 1.405647 2.820260 5.980049 0.000000 7.000299 3.728226 2.510694 6.655254 3.863340 2.465242 4.686085 2.830976 1.416577 6.104148 2.453326 0.000000 7.425469 2.443061 1.416987 7.221714 4.355602 2.833651 5.112914 2.444754 2.435858 6.595965 1.420877 1.405311 0.000000 1.497758 9.040879 10.208071 2.755409 5.009886 6.303249 3.790938 6.939119 7.154125 2.457688 8.221641 8.415204 8.881936 0.000000 2.425310 9.775614 10.964456 4.244484 6.200864 7.341128 4.806557 7.862249 8.154942 3.726268 9.049812 9.315980 9.713229 1.525118 0.000000 4.079811 5.843334 6.271587 2.796764 1.104713 2.171779 2.173903 3.439233 2.680106 2.776969 4.609891 4.085290 4.862035 5.149558 6.436429 0.000000 4.044337 5.064338 6.232244 2.819969 1.105563 2.174230 2.171563 2.751640 3.382929 2.769233 4.120937 4.579926 4.864867 5.116507 6.385820 1.768646 0.000000 2.648138 5.820547 6.351048 3.163750 2.197800 2.793931 1.107026 3.680121 3.313651 2.144880 4.722926 4.452791 5.040387 4.063820 4.889334 2.543515 3.097426 0.000000 2.601434 5.030768 6.301616 3.196550 2.201037 2.791140 1.106351 3.042134 3.896671 2.145834 4.239001 4.900977 5.033297 4.031630 4.829518 3.100872 2.550712 1.762380 0.000000 5.327743 2.639070 4.531560 5.066869 2.775686 2.195810 3.317697 1.095500 3.446066 4.503070 2.153150 3.926113 3.427688 6.641390 7.544122 3.801490 2.613227 3.955554 2.831207 0.000000 5.751367 5.314675 4.676522 5.097640 2.765162 2.178269 3.615789 3.437296 1.095719 4.739049 3.915957 2.175358 3.426147 7.012508 8.057097 2.452725 3.686619 3.304093 4.294059 4.357729 0.000000 7.771405 4.617128 2.793500 7.422359 4.742802 3.458261 5.531878 3.928500 2.186028 6.899869 3.449928 1.097536 2.176978 9.161305 10.040575 4.782302 5.519786 5.156560 5.836944 5.023603 2.508066 0.000000 2.121824 9.110353 10.495422 2.692447 5.145997 6.507752 4.109040 7.036302 7.500719 2.708113 8.374087 8.780250 9.159126 1.105087 2.201403 5.340240 5.011835 4.633702 4.263621 6.599015 7.432254 9.597176 0.000000 2.122341 9.583967 10.536198 2.702626 5.176662 6.532729 4.111877 7.355787 7.234720 2.714206 8.645518 8.553226 9.176998 1.105191 2.201119 5.077806 5.357516 4.268049 4.606333 7.177006 6.928410 9.212175 1.789284 0.000000 3.399092 10.819144 12.042096 4.889411 7.123086 8.336443 5.797143 8.880233 9.153986 4.589796 10.099046 10.351442 10.774805 2.165947 1.105410 7.286611 7.238490 5.915555 5.864114 8.528449 9.007219 11.066386 2.552014 2.551521 0.000000 2.678332 9.866915 10.826797 4.668929 6.350310 7.378811 4.894675 7.975498 8.033930 4.005507 9.079968 9.140832 9.610883 2.178536 1.103488 6.532563 6.715062 4.724934 4.978118 7.788854 7.873390 9.779543 3.115063 2.549654 1.791188 0.000000 2.678117 9.407968 10.787540 4.663296 6.325717 7.357112 4.892642 7.682243 8.274676 4.001664 8.822332 9.354016 9.594238 2.178439 1.103427 6.738940 6.443015 5.057992 4.663169 7.260144 8.320587 10.143436 2.549892 3.114815 1.791238 1.789266 0.000000 8.478036 0.993493 2.146456 8.470890 5.771666 4.412395 6.360668 3.244042 4.632540 7.789174 1.958374 3.846749 2.447027 9.913497 10.616375 6.561868 5.935863 6.523018 5.884397 3.601693 5.709062 4.558139 10.031844 10.432015 11.676246 10.646420 10.255033 0.000000 9.257088 3.682234 0.986491 9.123405 6.270345 4.760919 6.992605 4.437272 4.012986 8.484027 3.236646 2.614180 2.006239 10.727208 11.485894 6.639924 6.828499 6.758683 6.932915 5.367238 4.750175 2.483955 11.077876 10.979571 12.562353 11.277953 11.374098 3.106510 0.000000 1.5316640 0.1874678 0.1808650 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= 173 173 173 173 173 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 7021 NPrTT= 35868 LenC2= 6015 LenP2D= 19743. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 5.58D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 172 172 173 173 173 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -727.204957780829 -727.216032655493 -0.011074874664 -727.443317740848 -0.227285085355 -727.246174462042 0.197143278807 -727.524043343305 -0.277868881263 -727.544976784741 -0.020933441437 -727.546357841793 -0.001381057052 -727.546473083832 -0.000115242038 -727.546479361732 -0.000006277901 -727.546450310356 0.000029051376 -727.546449938940 0.000000371416 -727.546450581095 -0.000000642156 -727.546450617496 -0.000000036401 -727.546450641200 -0.000000023704 -727.546450644542 -0.000000003342 -727.546450644621 -0.000000000078 -727.546450644650 -0.000000000029 -727.546450645 17 7.252114168729e+02 -3.580534948770e+03 1.188330511222e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129890078. IVT= 116152 IEndB= 116152 NGot= 4160749568 MDV= 4033727071 LenX= 4033727071 LenY= 4033694946 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.28314056e-01 5.96681911e-01 -1.17206960e+00 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 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006885857 -0.006480283 -0.016560031 0.004560779 -0.024841150 0.008620017 0.033749630 -0.023438570 -0.003362091 -0.019257116 0.014112506 0.036498535 0.002210523 0.002243655 0.006492494 -0.025695785 0.002863114 0.011343199 -0.000540638 0.001892595 0.006314218 0.005176839 -0.008328984 0.000588127 0.005512188 0.012920474 -0.008567833 0.034863023 -0.007592206 -0.023656013 -0.008566453 0.001550110 0.001996346 -0.005718628 0.005533318 -0.000847974 -0.023616304 0.023845221 -0.000706637 -0.031286393 -0.001155041 0.001944535 0.005179543 -0.002607794 -0.006947788 -0.003205243 0.004416771 -0.000170882 -0.003014244 -0.003570239 0.003007943 0.001273465 -0.000259367 -0.007215468 0.001410422 -0.004421493 -0.005603970 0.000162083 -0.004701991 0.002713138 -0.004158706 0.004736409 0.000504165 0.005509930 0.005390818 -0.004239763 -0.000686645 -0.000277113 0.008170183 -0.001123418 0.005907048 0.005567924 -0.006266234 0.000431209 0.002009175 -0.000554422 0.004183917 -0.005083255 0.000112739 -0.006552097 -0.000529235 0.017972645 -0.003719831 -0.005422673 0.009110562 0.007918992 -0.006856383 0.036498535 0.011369002 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -727.561908751326 -727.563438666170 -0.001529914844 -727.563433857579 0.000004808591 -727.563445364843 -0.000011507264 -727.563446996035 -0.000001631192 -727.563371000776 0.000075995259 -727.563371115564 -0.000000114788 -727.563371089612 0.000000025952 -727.563371169905 -0.000000080293 -727.563371177008 -0.000000007103 -727.563371177370 -0.000000000362 -727.563371177393 -0.000000000022 -727.563371177398 -0.000000000005 -727.563371177 13 7.241080952189e+02 -3.548164471217e+03 1.172948690174e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129890078. IVT= 116152 IEndB= 116152 NGot= 4160749568 MDV= 4033727071 LenX= 4033727071 LenY= 4033694946 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= 15931 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 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 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 V V V V V V V V V V V V V V V V V V V 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13243 0.85925 0.95309 0.89795 0.99156 1.23188 1.18623 0.17813 0.44292 0.39191 1.13230 0.85946 0.94780 0.90003 1.07071 1.10501 1.28128 0.27480 0.37082 0.49671 1.13225 0.85954 0.93957 0.90110 1.04371 1.15357 1.26834 0.30776 0.39613 0.48673 1.13254 0.85916 0.97649 0.85766 1.28987 1.02978 1.05651 0.41746 0.35572 0.26788 1.17424 0.81420 0.72063 0.69614 0.85272 0.93583 0.89251 0.07415 0.25050 0.14789 1.17440 0.81401 0.75400 0.39547 0.88758 0.89860 0.79310 -0.12553 -0.27335 0.12603 1.17425 0.81413 0.72692 0.65282 0.83980 0.93361 0.90919 0.07875 0.22251 0.16374 1.17431 0.81405 0.74540 0.55838 0.88794 0.92752 0.82257 0.14987 0.17535 0.24886 1.17437 0.81409 0.74783 0.55377 0.88841 0.92211 0.80750 0.13068 0.17533 0.22669 1.17469 0.81397 0.80852 0.24736 0.89257 0.73049 0.79969 0.03903 0.15445 0.08508 1.17440 0.81398 0.77078 0.31349 0.91440 0.78345 0.85180 0.01678 0.01590 0.16664 1.17433 0.81414 0.74466 0.52257 0.90707 0.89756 0.82904 0.11405 0.07529 0.25410 1.17437 0.81402 0.76469 0.33151 0.75184 0.94779 0.85271 0.02468 0.02600 0.18397 1.17444 0.81423 0.75054 0.59993 0.66747 0.96800 0.93805 0.03132 0.17017 0.11272 1.17422 0.81437 0.72616 0.68190 0.90935 0.92069 0.89011 0.18678 0.20886 0.16002 0.51208 0.25829 0.51089 0.25987 0.50620 0.23626 0.50690 0.23208 0.51133 0.23115 0.51579 0.24831 0.51294 0.26809 0.51311 0.25895 0.51318 0.25998 0.50728 0.28174 0.50874 0.26167 0.50869 0.26088 0.47286 0.14369 0.47931 0.14859 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 23 24 25 26 27 28 29 O O O O C C C C C C C C C C C H H H H H H H H H H H H H H -0.265362 -0.438912 -0.488711 -0.243061 -0.558820 0.555687 -0.515722 -0.504254 -0.440779 0.254154 0.178389 -0.332809 0.128418 -0.226882 -0.672460 0.229627 0.229239 0.257541 0.261017 0.257521 0.235901 0.218961 0.227939 0.226835 0.210981 0.229586 0.230427 0.383450 0.372096 0.00000 2.85376156e-01 6.00929027e-01 -1.08989954e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7254 1.5274 -2.7702 3.2455 -62.7334 -87.2914 -93.4441 12.8813 -2.0516 -5.3470 18.4229 -6.1351 -12.2878 12.8813 -2.0516 -5.3470 39.9787 13.6360 2.4415 15.6997 16.6968 -65.4775 25.9785 -3.1571 -5.6361 -0.3011 -5137.6519 -619.0921 -416.9463 187.9832 -131.5798 -5.1113 -31.0012 1.0508 -42.4456 -1125.3211 -1170.9553 -174.7485 -93.7529 -31.8406 15.1293 0 -727.5633712 5.753E-9 9.356E-5 13.696964,-4.561306,-9.1356581,9.5769403,-1.5252838,-3.9753329 C01 [X(C11H14O4)] 0.2853762 0.600929 -1.0898995 @ -0.000452774 -0.000101907 0.000012774 -0.000008169 -0.000145587 0.000051091 0.000107301 -0.000033619 -0.000038645 -0.000018177 -0.000013554 0.000001278 0.000120822 0.000046810 -0.000056654 -0.000028453 -0.000042586 0.000017013 -0.000173680 0.000040512 0.000157518 -0.000024959 0.000049134 -0.000001861 0.000062937 -0.000104944 -0.000009326 0.000287018 0.000115178 0.000001365 -0.000104514 0.000185394 -0.000002799 0.000015381 -0.000002701 0.000001960 -0.000169083 0.000056818 0.000060530 0.000426012 -0.000010576 -0.000158457 -0.000024325 -0.000009665 -0.000028446 -0.000014497 -0.000034700 -0.000018012 -0.000006249 0.000005052 -0.000030085 0.000000960 -0.000028054 -0.000015901 -0.000001940 0.000010342 -0.000033903 0.000039628 0.000013767 -0.000001972 -0.000003955 -0.000009697 0.000013544 -0.000029606 -0.000038500 0.000020173 -0.000035906 0.000016799 0.000004270 -0.000024563 -0.000016015 0.000038532 0.000021673 -0.000008140 -0.000008579 -0.000013387 -0.000006611 0.000041512 -0.000014797 0.000031346 0.000022427 0.000065756 0.000034772 -0.000036483 0.000001548 0.000000933 -0.000002861 196.11529999999993 AuxInfo=1/0/N:15,14,9,5,12,7,8,6,13,11,10,3,2,4,1/CRV:3.3,5.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:29OOOO1CC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s1s4s7;s2s8;s9;s3s11s12;s1;s14;s5;s5;s7;s7;s8;s9;s12;s14;s14;s15;s15;s15;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000077586 EM64L-G09RevD.01 18-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H14O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 196.11529999999993 0 1 AuxInfo=1/0/N:15,14,9,5,12,7,8,6,13,11,10,3,2,4,1/CRV:3.3,5.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:29OOOO1CC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s1s4s7;s2s8;s9;s3s11s12;s1;s14;s5;s5;s7;s7;s8;s9;s12;s14;s14;s15;s15;s15;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6634.inp" -scrdir="/scratch/" chk=000077586-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 000077586 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 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 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| 0.000452 0.000096 0.121096 0.031986 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.286809e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 923.5443251317 178 416 178 56 56 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 29 29 29 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 0 0 0 0 0 0 0 196.11529999999993 AuxInfo=1/0/N:15,14,9,5,12,7,8,6,13,11,10,3,2,4,1/CRV:3.3,5.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:29OOOO1CC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s1s4s7;s2s8;s9;s3s11s12;s1;s14;s5;s5;s7;s7;s8;s9;s12;s14;s14;s15;s15;s15;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.632134 0.000000 8.734246 2.697384 0.000000 2.330805 7.594348 8.627471 0.000000 3.779030 4.980042 5.766354 2.894461 0.000000 4.938007 3.731891 4.245281 4.403201 1.522252 0.000000 2.398207 5.548041 6.470648 2.480785 1.548508 2.540413 0.000000 5.548878 2.430586 3.684824 5.247089 2.549982 1.419679 3.287430 0.000000 5.794103 4.218995 3.775242 5.277998 2.558184 1.416969 3.472801 2.442780 0.000000 1.397771 6.929973 7.969404 1.253256 2.553757 3.899616 1.520846 4.658329 4.801715 0.000000 6.787165 1.398754 2.378502 6.618901 3.845614 2.454326 4.538343 1.405648 2.820260 5.980049 0.000000 7.000299 3.728225 2.510694 6.655254 3.863340 2.465243 4.686084 2.830975 1.416577 6.104148 2.453325 0.000000 7.425469 2.443060 1.416988 7.221713 4.355602 2.833651 5.112913 2.444754 2.435858 6.595964 1.420876 1.405310 0.000000 1.497758 9.040879 10.208072 2.755410 5.009886 6.303249 3.790939 6.939119 7.154125 2.457688 8.221642 8.415204 8.881936 0.000000 2.425310 9.775613 10.964457 4.244485 6.200864 7.341128 4.806558 7.862249 8.154942 3.726268 9.049813 9.315980 9.713228 1.525118 0.000000 4.079811 5.843333 6.271587 2.796763 1.104713 2.171779 2.173902 3.439233 2.680106 2.776969 4.609891 4.085290 4.862035 5.149558 6.436429 0.000000 4.044337 5.064338 6.232244 2.819969 1.105563 2.174230 2.171563 2.751640 3.382929 2.769233 4.120938 4.579926 4.864867 5.116507 6.385820 1.768646 0.000000 2.648137 5.820546 6.351048 3.163749 2.197800 2.793932 1.107025 3.680121 3.313651 2.144880 4.722926 4.452791 5.040387 4.063820 4.889334 2.543515 3.097426 0.000000 2.601434 5.030768 6.301616 3.196550 2.201037 2.791140 1.106351 3.042134 3.896670 2.145833 4.239002 4.900976 5.033297 4.031630 4.829518 3.100872 2.550712 1.762380 0.000000 5.327743 2.639070 4.531560 5.066869 2.775687 2.195809 3.317696 1.095499 3.446065 4.503070 2.153151 3.926112 3.427687 6.641390 7.544122 3.801490 2.613227 3.955554 2.831207 0.000000 5.751367 5.314675 4.676522 5.097639 2.765162 2.178270 3.615788 3.437295 1.095719 4.739049 3.915957 2.175358 3.426147 7.012509 8.057097 2.452725 3.686619 3.304093 4.294059 4.357729 0.000000 7.771406 4.617128 2.793501 7.422359 4.742802 3.458262 5.531878 3.928500 2.186028 6.899869 3.449928 1.097537 2.176978 9.161306 10.040575 4.782303 5.519787 5.156561 5.836945 5.023603 2.508067 0.000000 2.121823 9.110352 10.495422 2.692447 5.145997 6.507751 4.109040 7.036301 7.500718 2.708113 8.374087 8.780249 9.159125 1.105087 2.201404 5.340239 5.011834 4.633702 4.263621 6.599015 7.432254 9.597176 0.000000 2.122341 9.583967 10.536198 2.702627 5.176662 6.532729 4.111878 7.355787 7.234720 2.714206 8.645519 8.553225 9.176998 1.105191 2.201118 5.077806 5.357516 4.268049 4.606333 7.177006 6.928410 9.212175 1.789284 0.000000 3.399092 10.819144 12.042097 4.889411 7.123086 8.336443 5.797144 8.880234 9.153987 4.589797 10.099047 10.351443 10.774806 2.165947 1.105410 7.286611 7.238491 5.915555 5.864115 8.528449 9.007219 11.066387 2.552015 2.551521 0.000000 2.678331 9.866914 10.826797 4.668930 6.350310 7.378811 4.894676 7.975497 8.033930 4.005507 9.079969 9.140832 9.610883 2.178536 1.103488 6.532563 6.715062 4.724933 4.978118 7.788854 7.873390 9.779544 3.115063 2.549654 1.791188 0.000000 2.678116 9.407968 10.787541 4.663297 6.325718 7.357112 4.892643 7.682242 8.274677 4.001664 8.822333 9.354016 9.594238 2.178439 1.103428 6.738940 6.443015 5.057992 4.663170 7.260144 8.320588 10.143437 2.549892 3.114816 1.791239 1.789266 0.000000 8.478035 0.993492 2.146457 8.470890 5.771666 4.412394 6.360668 3.244042 4.632540 7.789174 1.958374 3.846749 2.447028 9.913497 10.616375 6.561868 5.935863 6.523018 5.884397 3.601693 5.709062 4.558140 10.031844 10.432015 11.676246 10.646419 10.255033 0.000000 9.257088 3.682234 0.986491 9.123404 6.270346 4.760920 6.992605 4.437272 4.012986 8.484028 3.236646 2.614181 2.006239 10.727209 11.485894 6.639925 6.828499 6.758684 6.932915 5.367238 4.750175 2.483956 11.077876 10.979571 12.562354 11.277953 11.374099 3.106510 0.000000 C11H14O4 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 0 0 0 0 0 0 0 196.11529999999993 AuxInfo=1/0/N:15,14,9,5,12,7,8,6,13,11,10,3,2,4,1/CRV:3.3,5.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:29OOOO1CC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s1s4s7;s2s8;s9;s3s11s12;s1;s14;s5;s5;s7;s7;s8;s9;s12;s14;s14;s15;s15;s15;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5316642 0.1874678 0.1808650 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= 7021 NPrTT= 35868 LenC2= 6015 LenP2D= 19743. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 5.58D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 171 171 171 172 172 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -727.240717084886 -727.214331722136 0.026385362749 -727.443230160893 -0.228898438757 -727.186996911285 0.256233249608 -727.534224704140 -0.347227792855 -727.560794279552 -0.026569575411 -727.563046974339 -0.002252694787 -727.563212381264 -0.000165406925 -727.563221592016 -0.000009210751 -727.563224602647 -0.000003010631 -727.563321091887 -0.000096489240 -727.563321238731 -0.000000146844 -727.563321217379 0.000000021352 -727.563321313691 -0.000000096312 -727.563321319293 -0.000000005602 -727.563321319692 -0.000000000400 -727.563321319762 -0.000000000069 -727.563321319777 -0.000000000015 -727.563321320 18 7.241083600336e+02 -3.548164934658e+03 1.172948928173e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890018. IVT= 116092 IEndB= 116092 NGot= 939524096 MDV= 812501659 LenX= 812501659 LenY= 812469534 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= 15931 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129782583. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 7.59D-15 1.11D-09 XBig12= 2.61D+02 8.30D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 7.59D-15 1.11D-09 XBig12= 7.28D+01 1.94D+00. 87 vectors produced by pass 2 Test12= 7.59D-15 1.11D-09 XBig12= 2.83D-01 5.47D-02. 87 vectors produced by pass 3 Test12= 7.59D-15 1.11D-09 XBig12= 1.52D-04 9.32D-04. 53 vectors produced by pass 4 Test12= 7.59D-15 1.11D-09 XBig12= 1.61D-08 1.42D-05. 7 vectors produced by pass 5 Test12= 7.59D-15 1.11D-09 XBig12= 1.98D-12 2.06D-07. 3 vectors produced by pass 6 Test12= 7.59D-15 1.11D-09 XBig12= 5.66D-16 2.10D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 411 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 184.505 7.387 119.930 13.272 -9.863 97.143 277.782 32.608 242.214 36.890 -25.712 179.788 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1234.800S 2017-06-18T00:19:15.000+02:00 -18.80868 -18.80060 -18.78603 -18.75747 -10.02449 -9.97035 -9.96570 -9.95494 -9.91532 -9.91340 -9.91303 -9.90400 -9.90199 -9.90074 -9.89537 -1.00219 -0.98817 -0.95942 -0.92519 -0.78058 -0.72855 -0.70246 -0.67854 -0.66865 -0.60963 -0.57598 -0.55868 -0.54502 -0.50420 -0.50016 -0.47305 -0.44638 -0.44044 -0.42941 -0.41027 -0.40395 -0.39983 -0.39073 -0.37828 -0.36048 -0.35567 -0.35423 -0.34459 -0.33799 -0.32810 -0.31629 -0.31227 -0.31153 -0.30096 -0.29820 -0.29339 -0.27895 -0.25300 -0.22507 -0.21247 -0.18579 -0.04343 -0.03437 -0.02266 0.00978 0.05667 0.06765 0.08664 0.09031 0.09825 0.10323 0.11196 0.12070 0.13789 0.14336 0.15067 0.15687 0.16165 0.16576 0.16716 0.17162 0.17699 0.18817 0.18867 0.20041 0.21252 0.22111 0.22961 0.23424 0.25547 0.26048 0.26896 0.27044 0.27762 0.28957 0.29956 0.30388 0.30846 0.32096 0.32721 0.33527 0.34358 0.36007 0.36624 0.37007 0.38059 0.39534 0.39859 0.40275 0.40784 0.42294 0.42765 0.45046 0.45385 0.45943 0.47916 0.48390 0.50554 0.51700 0.52531 0.53623 0.55810 0.56638 0.58078 0.62714 0.64778 0.65558 0.67378 0.69825 0.70508 0.73964 0.76004 0.76727 0.77272 0.78091 0.79987 0.83660 0.85753 0.86312 0.87482 0.90156 0.90573 0.93609 0.95210 0.96222 0.98358 0.99449 1.01528 1.02384 1.06286 1.06992 1.07505 1.08180 1.09299 1.10446 1.12545 1.15297 1.16416 1.19754 1.25552 1.29993 1.32351 1.39134 1.45989 1.64856 1.69777 1.72469 1.74698 22.28677 22.40511 22.49124 22.53081 22.57500 22.60849 22.61889 22.65062 22.67660 22.69826 22.78035 41.50034 41.50886 41.52906 41.54197 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 23 24 25 26 27 28 29 O O O O C C C C C C C C C C C H H H H H H H H H H H H H H -0.265335 -0.438907 -0.488755 -0.243050 -0.558784 0.555746 -0.515631 -0.504281 -0.440782 0.254067 0.178336 -0.332882 0.128583 -0.226856 -0.672422 0.229608 0.229216 0.257526 0.260986 0.257530 0.235889 0.218951 0.227929 0.226815 0.210972 0.229573 0.230415 0.383450 0.372090 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O O C C C C C C C C C C C -0.265335 -0.055457 -0.116665 -0.243050 -0.099960 0.555746 0.002882 -0.246751 -0.204893 0.254067 0.178336 -0.113931 0.128583 0.227888 -0.001461 0.00000 2.91820782e-01 -3.15335781e-01 1.20243194e+00 1.84505316e+02 7.38672504e+00 1.19930085e+02 1.32717413e+01 -9.86274481e+00 9.71432896e+01 -16.0219 -6.3106 -0.0008 -0.0007 -0.0006 2.4157 8.3247 18.5488 42.0569 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -4.7739 17.5405 42.0544 47.2264 59.3751 116.1519 142.4321 171.0671 205.5414 233.1755 246.7923 261.0458 274.7980 288.1756 327.3160 363.0693 426.6611 437.8584 453.5868 489.8796 512.9890 549.4498 568.4426 615.5717 669.3411 712.8420 743.2613 762.0151 776.5166 792.7341 799.3613 818.1669 877.6727 909.9506 917.1036 940.4648 1007.2014 1019.0013 1053.5694 1072.9209 1112.3083 1128.5381 1135.1136 1136.9792 1149.2122 1152.8041 1179.9480 1239.1777 1249.0760 1265.0444 1269.5487 1283.0425 1317.0645 1347.5789 1362.7018 1400.5264 1405.1618 1441.3309 1463.1670 1466.4728 1473.7802 1474.0970 1486.6703 1503.0677 1609.4601 1631.5741 1637.7449 2995.0491 2997.8774 3008.7326 3009.8132 3043.4372 3067.1562 3072.5160 3091.4495 3106.6019 3116.7682 3144.1503 3148.9980 3526.9791 3624.2582 4.9189 4.3089 4.2380 3.2647 2.2595 5.0777 1.9576 6.0469 5.5306 3.4136 1.3073 1.2088 4.2249 3.1788 5.4562 4.2309 3.5376 4.3122 3.4579 1.1077 5.3350 2.6318 5.3531 4.4914 6.3812 3.9793 4.3505 3.5983 1.5062 1.5053 1.1009 3.5340 1.5999 1.5137 3.4160 3.2212 1.9259 2.2983 4.5598 2.1745 2.2968 2.7887 1.4583 1.2837 1.1770 1.7571 1.4242 1.8237 1.1369 1.3913 1.6955 1.9406 1.4866 1.4326 1.5917 1.2669 5.3506 1.0858 1.0402 3.1258 1.0816 1.0745 1.0702 3.3475 7.0330 6.7640 9.6106 1.0359 1.0612 1.0585 1.0601 1.0986 1.1066 1.1026 1.0985 1.1025 1.0882 1.0939 1.0941 1.0648 1.0666 0.0001 0.0008 0.0044 0.0043 0.0047 0.0404 0.0234 0.1043 0.1377 0.1094 0.0469 0.0485 0.1880 0.1555 0.3444 0.3286 0.3794 0.4871 0.4192 0.1566 0.8272 0.4681 1.0191 1.0027 1.6844 1.1914 1.4160 1.2310 0.5351 0.5573 0.4145 1.3938 0.7261 0.7385 1.6928 1.6786 1.1511 1.4060 2.9821 1.4749 1.6743 2.0926 1.1071 0.9777 0.9158 1.3758 1.1683 1.6499 1.0451 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