Gaussian 09 GINC-KIMIK2020 CBGUSER 000252575 EM64L-G09RevD.01 15-Feb-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 168.10519999999997 0 1 AuxInfo=1/0/N:7,8,12,11,13,5,6,10,9,4,3,1,2/E:(1,2)(6,7)(12,13)/CRV:3.3,4.3,5.3,8.3/rA:27OOOCCCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1s4;s2s4;s4;s4;s1s2;s3s9;s10;s11;s3s12;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32103.inp" -scrdir="/scratch/" chk=000252575.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 000252575 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 16 16 16 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 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 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 (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 1 1 2 2 3 3 4 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 11 11 12 12 13 5 9 6 9 10 13 5 6 7 8 14 15 16 17 18 19 20 21 22 23 10 24 11 12 25 13 26 27 1.4441 1.4347 1.4441 1.4347 1.4012 1.3946 1.549 1.549 1.5311 1.5328 1.1021 1.1049 1.1049 1.1021 1.1037 1.0937 1.0937 1.0966 1.0966 1.0947 1.4902 1.1118 1.3756 1.4393 1.0722 1.3726 1.0723 1.067 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A49 A50 A51 5 6 10 5 5 5 6 6 7 1 1 1 4 4 14 2 2 2 4 4 16 4 4 4 18 18 19 4 4 4 21 21 22 1 1 1 2 2 10 3 3 9 10 10 12 11 11 13 3 3 12 1 2 3 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 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 9 9 13 6 7 8 7 8 8 4 14 15 14 15 15 4 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 2 10 24 10 24 24 9 11 11 12 25 25 13 26 26 12 27 27 113.8489 113.849 105.4749 107.26 109.7283 109.5354 109.7283 109.5355 110.9767 110.6756 108.9561 101.6936 112.5531 112.5909 109.8007 110.6756 101.6938 108.9561 112.5908 112.553 109.8007 109.6403 112.1396 112.1397 107.434 107.434 107.8324 111.251 111.2511 112.4918 106.6843 107.4383 107.4383 110.0269 106.7642 109.8712 106.764 109.871 113.4427 117.1938 110.4998 132.3064 106.5713 128.0627 125.366 106.6546 125.3141 128.0313 110.7994 113.0703 136.1303 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D69 D70 9 9 9 5 5 5 9 9 9 6 6 6 13 13 10 10 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 1 1 2 2 24 24 3 3 9 9 10 10 25 25 11 11 26 26 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 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 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 5 5 5 9 9 9 6 6 6 9 9 9 10 10 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 4 14 15 2 10 24 4 16 17 1 10 24 9 11 12 27 1 14 15 1 14 15 1 14 15 2 16 17 2 16 17 2 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 3 11 3 11 3 11 12 25 12 25 13 26 13 26 3 27 3 27 57.269 -66.9993 177.0973 -57.5303 -173.0246 63.5624 -57.2686 -177.097 66.9995 57.5301 173.0245 -63.5627 -179.9995 -0.0015 -0.005 179.9998 -52.9837 69.2033 -166.041 66.156 -171.6571 -46.9014 -171.7859 -49.5989 75.1568 52.9835 166.041 -69.2034 -66.1561 46.9014 171.657 171.7857 -75.1568 49.5988 -58.8054 60.4457 -178.0565 58.8056 178.0567 -60.4455 -179.9998 -60.7488 60.749 179.2919 -61.9075 58.6922 61.9077 -179.2917 -58.692 -59.4002 59.4004 -179.9999 58.8176 -121.1798 -58.846 121.1566 179.986 -0.0114 0.0071 179.9998 -179.9953 -0.0026 -0.0099 179.9963 179.9971 0.0032 0.0093 -179.9971 -179.9971 -0.0035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 159 162 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 27 27 27 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= 5671 NPrTT= 28756 LenC2= 5334 LenP2D= 18316. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.91D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00333 0.00355 0.00610 0.00896 0.01118 0.01501 0.01589 0.01850 0.01894 0.02078 0.02172 0.02306 0.03751 0.04353 0.04400 0.04944 0.05413 0.05543 0.05562 0.05581 0.05633 0.05823 0.06628 0.07165 0.07644 0.09150 0.10098 0.11581 0.11620 0.12168 0.13011 0.14864 0.15137 0.15628 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16019 0.16064 0.20205 0.21302 0.22264 0.24574 0.26384 0.26820 0.27190 0.29152 0.29308 0.32174 0.32435 0.33149 0.33155 0.33393 0.33454 0.33470 0.34062 0.34063 0.34262 0.34368 0.34391 0.35703 0.36847 0.36939 0.36961 0.37605 0.38166 0.39282 0.41086 0.42344 0.44638 0.47832 0.50537 RFO step: Lambda=-4.19551120D-06. 1 2 3 0.00290647 0.00000392 0.00000000 0.00000245 0.00000159 0.00000159 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 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 A49 A50 A51 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 D69 D70 2.79290 2.77177 2.79290 2.77178 2.66095 2.65276 2.93425 2.93426 2.92323 2.92089 2.10770 2.08368 2.08368 2.10770 2.08353 2.09106 2.09106 2.09064 2.09064 2.09320 2.81042 2.11383 2.61693 2.73665 2.05737 2.61680 2.05641 2.05331 1.92337 1.92336 1.85839 1.85595 1.92611 1.90719 1.92608 1.90720 1.93934 1.94946 1.90804 1.83444 1.91709 1.94771 1.90502 1.94944 1.83445 1.90804 1.94772 1.91709 1.90503 1.92919 1.93101 1.93098 1.89347 1.89347 1.88446 1.93295 1.93294 1.95111 1.87670 1.88374 1.88373 1.94669 1.90462 1.89612 1.90460 1.89611 1.91559 2.05778 1.91366 2.31174 1.86991 2.20107 2.21220 1.86118 2.21558 2.20643 1.92164 2.01700 2.34455 1.02429 -1.10112 3.13922 -1.04471 3.13286 1.04477 -1.02435 -3.13929 1.10104 1.04474 -3.13282 -1.04474 3.14153 0.00000 0.00013 -3.14157 -0.96690 1.15328 -3.01471 1.12222 -3.04079 -0.92560 -3.02350 -0.90333 1.21187 0.96693 3.01475 -1.15323 -1.12220 0.92562 3.04082 3.02352 -1.21184 0.90336 -1.02323 1.07454 -3.12098 1.02298 3.12075 -1.07477 3.14147 -1.04395 1.04371 3.11344 -1.08925 1.01208 1.08928 -3.11341 -1.01207 -1.04022 1.04028 -3.14157 1.06554 -2.07613 -1.06565 2.07586 3.14155 -0.00013 -0.00013 3.14157 3.14154 0.00006 0.00021 -3.14151 -3.14149 -0.00002 -0.00021 3.14152 3.14150 0.00005 0.00042 0.00009 0.00042 0.00009 -0.00012 -0.00055 -0.00008 -0.00008 -0.00016 0.00014 -0.00021 0.00001 0.00001 -0.00021 0.00001 -0.00021 -0.00021 -0.00016 -0.00016 -0.00021 -0.00026 -0.00025 0.00016 -0.00033 -0.00021 0.00002 -0.00018 -0.00024 0.00020 0.00020 -0.00019 0.00004 -0.00002 0.00001 -0.00002 0.00001 -0.00003 -0.00007 0.00002 -0.00005 0.00011 0.00002 -0.00004 -0.00007 -0.00005 0.00002 0.00002 0.00011 -0.00004 -0.00002 0.00007 0.00008 -0.00004 -0.00004 -0.00005 0.00005 0.00005 0.00007 -0.00005 -0.00006 -0.00006 -0.00029 0.00014 -0.00003 0.00014 -0.00003 0.00006 0.00004 0.00009 -0.00013 -0.00008 -0.00003 0.00010 -0.00015 0.00015 0.00000 0.00032 -0.00020 -0.00012 0.00007 -0.00003 0.00003 0.00011 0.00002 -0.00012 -0.00007 -0.00003 0.00003 -0.00011 -0.00002 0.00012 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00004 0.00008 -0.00002 0.00003 0.00007 -0.00006 -0.00001 0.00003 0.00001 -0.00008 -0.00004 0.00002 -0.00007 -0.00003 0.00006 -0.00003 0.00000 -0.00001 -0.00003 0.00000 0.00001 0.00000 0.00003 0.00000 -0.00002 0.00002 0.00003 0.00003 0.00003 -0.00003 -0.00003 -0.00003 0.00000 0.00000 0.00000 -0.00009 -0.00009 0.00009 0.00009 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00032 0.00026 0.00032 0.00026 0.00013 -0.00012 -0.00011 -0.00011 0.00001 0.00005 -0.00003 -0.00002 -0.00002 -0.00003 -0.00013 -0.00005 -0.00005 -0.00008 -0.00008 -0.00005 -0.00012 -0.00004 -0.00003 -0.00013 -0.00009 -0.00006 -0.00009 -0.00010 -0.00052 -0.00052 0.00016 -0.00009 0.00013 -0.00003 0.00013 -0.00003 -0.00011 -0.00012 -0.00030 0.00008 -0.00004 0.00032 0.00007 -0.00012 0.00008 -0.00030 0.00032 -0.00004 0.00007 0.00002 -0.00018 -0.00018 0.00020 0.00020 -0.00004 -0.00005 -0.00005 -0.00005 0.00011 0.00003 0.00003 -0.00064 0.00028 -0.00020 0.00028 -0.00020 0.00051 0.00034 -0.00022 -0.00012 0.00010 -0.00041 0.00031 0.00006 0.00033 -0.00039 -0.00011 0.00036 -0.00025 0.00087 0.00121 0.00123 -0.00151 -0.00164 -0.00229 -0.00087 -0.00124 -0.00122 0.00151 0.00164 0.00230 0.00000 0.00000 0.00002 0.00000 -0.00021 -0.00070 -0.00043 -0.00004 -0.00053 -0.00026 -0.00011 -0.00060 -0.00033 0.00021 0.00044 0.00071 0.00004 0.00026 0.00053 0.00011 0.00033 0.00060 -0.00003 0.00011 -0.00017 0.00002 0.00016 -0.00012 0.00000 0.00014 -0.00015 -0.00010 -0.00004 -0.00007 0.00004 0.00011 0.00007 -0.00003 0.00003 0.00000 -0.00022 -0.00022 0.00022 0.00022 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00108 0.00027 0.00108 0.00028 -0.00030 -0.00122 -0.00019 -0.00019 -0.00047 0.00055 -0.00056 0.00001 0.00001 -0.00056 0.00008 -0.00055 -0.00055 -0.00039 -0.00039 -0.00053 -0.00092 -0.00073 0.00049 -0.00082 -0.00045 0.00014 -0.00039 -0.00054 0.00085 0.00085 -0.00116 0.00076 -0.00016 0.00011 -0.00016 0.00011 -0.00061 -0.00007 0.00068 -0.00118 0.00098 -0.00019 -0.00030 -0.00008 -0.00117 0.00068 -0.00019 0.00098 -0.00030 -0.00024 0.00054 0.00054 -0.00041 -0.00041 -0.00005 0.00027 0.00027 0.00042 -0.00034 -0.00034 -0.00034 -0.00162 0.00060 -0.00020 0.00062 -0.00020 0.00083 -0.00007 0.00069 -0.00062 -0.00023 -0.00023 0.00046 -0.00074 0.00076 -0.00003 0.00144 -0.00101 -0.00043 -0.00003 -0.00169 -0.00105 -0.00061 -0.00074 -0.00198 0.00004 0.00105 0.00169 0.00061 0.00073 0.00198 0.00010 0.00001 -0.00039 -0.00008 0.00158 0.00307 0.00324 0.00176 0.00325 0.00341 0.00097 0.00245 0.00262 -0.00159 -0.00323 -0.00307 -0.00177 -0.00341 -0.00325 -0.00098 -0.00262 -0.00246 -0.00038 -0.00070 -0.00007 0.00036 0.00004 0.00067 -0.00001 -0.00033 0.00030 0.00057 0.00050 0.00054 -0.00047 -0.00054 -0.00050 0.00005 -0.00002 0.00002 -0.00067 -0.00055 0.00057 0.00069 -0.00006 0.00006 0.00036 0.00005 0.00025 -0.00007 -0.00059 -0.00023 -0.00027 0.00008 0.00061 0.00021 0.00025 -0.00015 0.00140 0.00053 0.00140 0.00053 -0.00017 -0.00134 -0.00030 -0.00031 -0.00047 0.00060 -0.00059 -0.00001 -0.00001 -0.00059 -0.00005 -0.00059 -0.00059 -0.00047 -0.00047 -0.00058 -0.00104 -0.00078 0.00046 -0.00095 -0.00053 0.00009 -0.00047 -0.00063 0.00032 0.00033 -0.00100 0.00067 -0.00003 0.00008 -0.00002 0.00008 -0.00072 -0.00020 0.00038 -0.00110 0.00094 0.00012 -0.00023 -0.00020 -0.00109 0.00038 0.00013 0.00094 -0.00023 -0.00022 0.00036 0.00036 -0.00021 -0.00021 -0.00009 0.00022 0.00022 0.00037 -0.00023 -0.00031 -0.00031 -0.00227 0.00088 -0.00041 0.00090 -0.00040 0.00134 0.00027 0.00047 -0.00074 -0.00013 -0.00064 0.00077 -0.00067 0.00110 -0.00042 0.00133 -0.00065 -0.00068 0.00084 -0.00048 0.00019 -0.00212 -0.00238 -0.00427 -0.00084 -0.00019 0.00047 0.00212 0.00237 0.00427 0.00010 0.00001 -0.00038 -0.00007 0.00137 0.00236 0.00280 0.00173 0.00272 0.00316 0.00087 0.00186 0.00229 -0.00137 -0.00280 -0.00236 -0.00173 -0.00315 -0.00272 -0.00087 -0.00229 -0.00186 -0.00041 -0.00059 -0.00024 0.00038 0.00020 0.00055 -0.00002 -0.00019 0.00016 0.00047 0.00046 0.00047 -0.00042 -0.00043 -0.00043 0.00002 0.00001 0.00002 -0.00089 -0.00077 0.00079 0.00091 -0.00005 0.00006 0.00035 0.00004 0.00024 -0.00007 -0.00057 -0.00023 -0.00026 0.00008 0.00058 0.00020 0.00024 -0.00014 2.79430 2.77230 2.79430 2.77231 2.66078 2.65142 2.93395 2.93395 2.92277 2.92149 2.10711 2.08367 2.08367 2.10711 2.08348 2.09047 2.09047 2.09017 2.09017 2.09263 2.80938 2.11306 2.61739 2.73570 2.05683 2.61688 2.05593 2.05268 1.92370 1.92369 1.85740 1.85662 1.92608 1.90727 1.92606 1.90728 1.93862 1.94926 1.90842 1.83334 1.91804 1.94783 1.90480 1.94924 1.83336 1.90842 1.94784 1.91803 1.90480 1.92896 1.93136 1.93134 1.89326 1.89326 1.88437 1.93317 1.93316 1.95148 1.87647 1.88343 1.88343 1.94442 1.90550 1.89571 1.90550 1.89571 1.91692 2.05805 1.91414 2.31100 1.86978 2.20043 2.21297 1.86050 2.21668 2.20600 1.92296 2.01635 2.34388 1.02512 -1.10159 3.13941 -1.04683 3.13048 1.04050 -1.02519 -3.13949 1.10151 1.04686 -3.13045 -1.04047 -3.14156 0.00001 -0.00024 3.14154 -0.96553 1.15564 -3.01191 1.12395 -3.03807 -0.92244 -3.02263 -0.90147 1.21417 0.96555 3.01196 -1.15559 -1.12393 0.92247 3.03810 3.02266 -1.21413 0.90151 -1.02364 1.07395 -3.12122 1.02336 3.12095 -1.07422 3.14145 -1.04414 1.04387 3.11391 -1.08879 1.01255 1.08886 -3.11384 -1.01250 -1.04020 1.04029 -3.14155 1.06466 -2.07690 -1.06486 2.07677 3.14150 -0.00006 0.00022 -3.14157 -3.14141 -0.00001 -0.00036 3.14145 3.14143 0.00006 0.00037 -3.14146 -3.14144 -0.00009 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000548 0.000120 0.009776 0.002905 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.788043e-06 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 1 1 2 2 3 3 4 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 11 11 12 12 13 5 9 6 9 10 13 5 6 7 8 14 15 16 17 18 19 20 21 22 23 10 24 11 12 25 13 26 27 1.4779 1.4668 1.4779 1.4668 1.4081 1.4038 1.5527 1.5527 1.5469 1.5457 1.1153 1.1026 1.1026 1.1153 1.1026 1.1065 1.1065 1.1063 1.1063 1.1077 1.4872 1.1186 1.3848 1.4482 1.0887 1.3847 1.0882 1.0866 -DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002 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 A49 A50 A51 5 6 10 5 5 5 6 6 7 1 1 1 4 4 14 2 2 2 4 4 16 4 4 4 18 18 19 4 4 4 21 21 22 1 1 1 2 2 10 3 3 9 10 10 12 11 11 13 3 3 12 1 2 3 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 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 9 9 13 6 7 8 7 8 8 4 14 15 14 15 15 4 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 2 10 24 10 24 24 9 11 11 12 25 25 13 26 26 12 27 27 110.2013 110.2003 106.4781 106.338 110.3579 109.274 110.3565 109.2747 111.1158 111.6958 109.3228 105.1058 109.8414 111.5955 109.1498 111.6948 105.1064 109.3229 111.596 109.8412 109.1499 110.5344 110.6385 110.637 108.4877 108.4879 107.9716 110.75 110.7493 111.7905 107.5269 107.9306 107.9301 111.5372 109.1267 108.6395 109.1257 108.6391 109.7549 117.9022 109.6447 132.4532 107.1379 126.1122 126.7499 106.6376 126.9435 126.4188 110.1017 115.5654 134.3329 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001 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 D69 9 9 9 5 5 5 9 9 9 6 6 6 13 13 10 10 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 1 1 2 2 24 24 3 3 9 9 10 10 25 25 11 11 26 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 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 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 5 5 5 9 9 9 6 6 6 9 9 9 10 10 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 4 14 15 2 10 24 4 16 17 1 10 24 9 11 12 27 1 14 15 1 14 15 1 14 15 2 16 17 2 16 17 2 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 3 11 3 11 3 11 12 25 12 25 13 26 13 26 3 27 3 58.6873 -63.0893 179.8643 -59.8575 179.4997 59.861 -58.6909 -179.8683 63.0848 59.8594 -179.4971 -59.8593 -180.0037 0.0001 0.0077 180.0014 -55.3992 66.0779 -172.7303 64.2984 -174.2245 -53.0328 -173.2337 -51.7567 69.4351 55.401 172.7326 -66.0753 -64.2975 53.0341 174.2261 173.2351 -69.4332 51.7588 -58.6268 61.5664 -178.8192 58.6125 178.8057 -61.5799 179.9928 -59.814 59.8004 178.3869 -62.4095 57.9882 62.4114 -178.385 -57.9874 -59.6002 59.6034 -179.9989 61.0512 -118.9537 -61.0572 118.938 179.9976 -0.0073 -0.0074 -180.0014 -180.0028 0.0032 0.0119 180.0049 180.0059 -0.0011 -0.0121 -180.0041 -180.0052 -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 = -0.0001|-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 = 0.0001|-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 = -0.0001|-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 = 0.0|-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 = -0.0001|-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 = 0.0|-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 0 168.10519999999997 AuxInfo=1/0/N:7,8,12,11,13,5,6,10,9,4,3,1,2/E:(1,2)(6,7)(12,13)/CRV:3.3,4.3,5.3,8.3/rA:27OOOCCCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1s4;s2s4;s4;s4;s1s2;s3s9;s10;s11;s3s12;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.350879 0.000000 2.853242 2.853494 0.000000 2.462574 2.462574 4.484678 0.000000 1.444092 2.819505 4.170449 1.548970 0.000000 2.819506 1.444092 4.170631 1.548970 2.494475 0.000000 2.993725 2.993727 4.297149 1.531098 2.518870 2.518870 0.000000 3.793076 3.793076 6.014542 1.532762 2.517238 2.517238 2.524654 0.000000 1.434710 1.434712 2.468240 2.894155 2.412302 2.412305 3.575714 4.247510 0.000000 2.347827 2.347826 1.401154 4.187950 3.676439 3.676439 4.491191 5.636454 1.490163 0.000000 3.518141 3.518002 2.281533 5.477115 4.846383 4.846277 5.864741 6.868216 2.621497 1.375574 0.000000 4.430238 4.430134 2.277766 6.399804 5.842980 5.842896 6.484173 7.876435 3.733306 2.256835 1.439346 0.000000 4.090401 4.090542 1.394591 5.874033 5.477412 5.477523 5.659261 7.401340 3.626228 2.225051 2.255669 1.372557 0.000000 2.081814 3.284942 4.856546 2.218861 1.102075 2.840049 3.494047 2.718087 2.722910 4.079446 5.059337 6.228183 6.086896 0.000000 1.988195 3.766189 4.608412 2.221473 1.104877 3.475191 2.703705 2.924418 3.283649 4.327861 5.483003 6.339888 5.866227 1.805626 0.000000 3.766188 1.988196 4.608699 2.221471 3.475190 1.104876 2.703704 2.924417 3.283653 4.327861 5.482839 6.339754 5.866407 3.900477 4.352097 0.000000 3.284946 2.081814 4.856720 2.218860 2.840049 1.102076 3.494046 2.718085 2.722915 4.079448 5.059228 6.228099 6.087008 2.746592 3.900478 1.805626 0.000000 2.639636 2.639641 3.306272 2.167588 2.741674 2.741676 1.103712 3.480027 3.128745 3.726944 5.093645 5.551241 4.631199 3.793393 2.956807 2.956810 3.793396 0.000000 3.409801 3.972715 4.908880 2.191468 2.788706 3.490905 1.093676 2.804919 4.311190 5.181854 6.541251 7.105459 6.228147 3.771123 2.524341 3.750412 4.367674 1.771333 0.000000 3.972711 3.409801 4.908986 2.191468 3.490905 2.788704 1.093676 2.804921 4.311189 5.181851 6.541192 7.105407 6.228213 4.367675 3.750414 2.524339 3.771122 1.771333 1.767723 0.000000 4.626496 4.155518 6.517997 2.184104 3.486095 2.786409 2.782627 1.096591 4.905406 6.238779 7.490861 8.443706 7.901138 3.750733 3.912380 2.765796 3.039017 3.792578 3.155443 2.616621 0.000000 4.155516 4.626496 6.517914 2.184103 2.786407 3.486095 2.782629 1.096590 4.905404 6.238778 7.490908 8.443745 7.901084 3.039016 2.765794 3.912380 3.750730 3.792577 2.616620 3.155449 1.759403 0.000000 4.074140 4.074138 6.462040 2.198084 2.778134 2.778133 3.493877 1.094722 4.382957 5.855651 6.964377 8.111029 7.812530 2.525272 3.322391 3.322389 2.525267 4.337741 3.817632 3.817633 1.766474 1.766474 0.000000 2.092588 2.092587 3.428641 3.325025 2.711329 2.711332 4.343945 4.412750 1.111818 2.185171 2.858374 4.202100 4.409424 2.553317 3.667227 3.667230 2.553322 4.088863 5.057379 5.057379 5.123149 5.123146 4.267017 0.000000 4.020695 4.020427 3.322333 5.935305 5.220489 5.220272 6.543651 7.208486 3.050526 2.204598 1.072155 2.237775 3.288099 5.209094 5.920481 5.920146 5.208856 5.884800 7.233039 7.232925 7.867281 7.867381 7.143039 2.878995 0.000000 5.446709 5.446542 3.317881 7.458988 6.862329 6.862189 7.554338 8.924474 4.739417 3.289572 2.237412 1.072328 2.201673 7.190374 7.342940 7.342711 7.190230 6.611067 8.164553 8.164466 9.495782 9.495852 9.122076 5.094435 2.679775 0.000000 4.803285 4.803512 2.061445 6.435294 6.137670 6.137857 5.978159 7.966319 4.498043 3.196770 3.318446 2.265827 1.066994 6.858503 6.414472 6.414785 6.858690 4.891673 6.469692 6.469815 8.404636 8.404539 8.486235 5.371416 4.336653 2.804398 0.000000 2.2250055 0.4394312 0.4278581 -9.94563 -9.94199 -9.94199 -9.91629 -9.90319 -9.90249 -9.88787 -9.87161 -1.01999 -0.98777 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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 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 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13234 0.85935 0.94467 0.89801 1.00800 1.29089 1.13907 0.21492 0.42287 0.31034 1.13234 0.85935 0.94467 0.89801 1.00800 1.29132 1.13865 0.21491 0.42319 0.31003 1.13240 0.85922 0.96283 0.88746 1.10146 1.10692 1.21157 0.23398 0.25783 0.44182 1.17433 0.81408 0.73090 0.43713 0.86335 0.87203 0.85511 -0.01412 -0.04436 -0.00225 1.17441 0.81405 0.74582 0.62047 0.70946 0.95113 0.93471 0.05699 0.20549 0.17650 1.17441 0.81405 0.74582 0.62048 0.70946 0.95102 0.93482 0.05699 0.20520 0.17679 1.17421 0.81427 0.72433 0.69778 0.94687 0.85733 0.92266 0.24746 0.12025 0.21505 1.17421 0.81427 0.72374 0.70852 0.87646 0.92218 0.92737 0.14425 0.22694 0.23792 1.17448 0.81399 0.76055 0.57330 0.87060 0.93141 0.72129 0.04608 0.20104 0.03874 1.17436 0.81396 0.77081 0.31159 0.94940 0.72768 0.87612 -0.14536 -0.09189 0.21456 1.17431 0.81418 0.75014 0.52732 0.89476 0.95196 0.80625 0.04543 0.20993 0.27034 1.17433 0.81423 0.75472 0.46589 0.94928 0.88766 0.80962 0.18034 -0.03100 0.26872 1.17443 0.81411 0.77613 0.44082 0.71668 0.99415 0.85076 0.04377 0.13601 0.23374 0.51886 0.28665 0.51531 0.25247 0.51531 0.25247 0.51886 0.28665 0.50593 0.22333 0.51552 0.27616 0.51552 0.27616 0.51322 0.26375 0.51322 0.26375 0.51544 0.26973 0.51575 0.26843 0.51847 0.21529 0.51740 0.22213 0.51977 0.21601 1.3269 -1.6538 0.0015 2.1203 -63.0226 -71.9951 -82.3534 -1.1045 0.0022 -0.0095 9.4344 0.4620 -9.8964 -1.1045 0.0022 -0.0095 -66.7172 -1.6900 -0.0210 -23.2303 5.3094 -0.0127 6.1463 4.5071 0.0082 0.0250 -2761.5151 -416.3491 -332.5444 -4.1413 0.0113 -16.3441 0.0074 -0.0397 0.0531 -519.9251 -560.5955 -133.6773 -0.0276 0.0213 5.9620 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 0 168.10519999999997 AuxInfo=1/0/N:7,8,12,11,13,5,6,10,9,4,3,1,2/E:(1,2)(6,7)(12,13)/CRV:3.3,4.3,5.3,8.3/rA:27OOOCCCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1s4;s2s4;s4;s4;s1s2;s3s9;s10;s11;s3s12;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.425355 0.000000 2.949476 2.949510 0.000000 2.508388 2.508375 4.704649 0.000000 1.477939 2.865812 4.326232 1.552737 0.000000 2.865812 1.477937 4.326261 1.552741 2.485648 0.000000 3.035907 3.035854 4.615159 1.546909 2.544625 2.544606 0.000000 3.847379 3.847380 6.238097 1.545666 2.526757 2.526771 2.550441 0.000000 1.466759 1.466762 2.480840 2.908223 2.415127 2.415113 3.607988 4.266921 0.000000 2.406798 2.406785 1.408114 4.274716 3.724141 3.724121 4.655933 5.708703 1.487212 0.000000 3.572126 3.572017 2.282898 5.530274 4.858477 4.858375 6.026790 6.885418 2.628654 1.384819 0.000000 4.512240 4.512227 2.285673 6.537011 5.922014 5.921993 6.752735 7.987302 3.752699 2.279656 1.448172 0.000000 4.192836 4.192793 1.403779 6.092979 5.627136 5.627104 6.004511 7.617856 3.652293 2.252721 2.272239 1.384749 0.000000 2.125838 3.283390 4.931353 2.197869 1.115347 2.767853 3.511388 2.700998 2.688884 4.045678 4.964603 6.195447 6.140100 0.000000 2.061425 3.848486 4.884142 2.210674 1.102635 3.469839 2.756753 2.867717 3.334639 4.466704 5.590270 6.539988 6.150505 1.807391 0.000000 3.848508 2.061431 4.884217 2.210683 3.469843 1.102634 2.756745 2.867724 3.334636 4.466696 5.590131 6.539977 6.150483 3.809007 4.354596 0.000000 3.283337 2.125837 4.931345 2.197868 2.767827 1.115345 3.511372 2.701027 2.688829 4.045618 4.964458 6.195387 6.140033 2.581598 3.808992 1.807390 0.000000 2.691055 2.690869 3.664931 2.192047 2.782094 2.781954 1.102556 3.510709 3.184765 3.942249 5.326453 5.885136 5.023206 3.827341 3.054723 3.054531 3.827224 0.000000 3.448259 4.028895 5.262535 2.196365 2.809276 3.513084 1.106541 2.805120 4.351363 5.366779 6.726432 7.413197 6.621861 3.798508 2.568524 3.793797 4.364652 1.792709 0.000000 4.029018 3.448367 5.262749 2.196347 3.513088 2.809340 1.106542 2.804988 4.351483 5.366934 6.726543 7.413375 6.622045 4.364638 3.793749 2.568616 3.798546 1.792712 1.790100 0.000000 4.684867 4.197562 6.760963 2.196519 3.500488 2.795975 2.804693 1.106318 4.925172 6.322691 7.523754 8.578057 8.144264 3.730441 3.876253 2.693316 3.051089 3.816070 3.159074 2.604630 0.000000 4.197539 4.684851 6.760928 2.196511 2.795933 3.500494 2.804709 1.106319 4.925153 6.322675 7.523774 8.578040 8.144256 3.051017 2.693279 3.876268 3.730454 3.816139 2.604793 3.158923 1.784677 0.000000 4.120287 4.120298 6.621337 2.210687 2.775930 2.775940 3.525551 1.107675 4.384837 5.871475 6.903132 8.131799 7.947684 2.480860 3.240781 3.240770 2.480887 4.374184 3.826733 3.826619 1.790370 1.790365 0.000000 2.109837 2.109835 3.413035 3.270425 2.649808 2.649771 4.324569 4.348662 1.118592 2.141873 2.800200 4.160260 4.391868 2.434310 3.633541 3.633495 2.434223 4.110787 5.038042 5.038121 5.061845 5.061834 4.178605 0.000000 4.037910 4.037757 3.333821 5.895789 5.149524 5.149372 6.622834 7.109493 3.038136 2.209109 1.088713 2.273584 3.326616 5.015694 5.929582 5.929360 5.015489 6.052258 7.327639 7.327707 7.782209 7.782252 6.955754 2.784161 0.000000 5.544760 5.544756 3.336143 7.605285 6.950068 6.950051 7.840665 9.037883 4.781386 3.333316 2.275020 1.088203 2.211548 7.159959 7.552952 7.552946 7.159902 6.965332 8.492890 8.493071 9.634122 9.634103 9.137270 5.074290 2.753616 0.000000 4.950481 4.950446 2.113688 6.747079 6.365466 6.365446 6.430078 8.291275 4.560972 3.254757 3.351588 2.280590 1.086565 6.990256 6.791831 6.791831 6.990203 5.375020 6.984943 6.985143 8.763859 8.763848 8.724367 5.391978 4.389864 2.791855 0.000000 2.2373584 0.4179929 0.4093971 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= 155 155 155 155 156 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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= 5671 NPrTT= 28756 LenC2= 5307 LenP2D= 18144. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.84D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 155 156 156 156 156 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -614.062896538286 -614.118755396049 -0.055858857763 -614.266546400648 -0.147791004599 -614.264260192987 0.002286207661 -614.290057448519 -0.025797255532 -614.292178259278 -0.002120810759 -614.292263670631 -0.000085411353 -614.292272000717 -0.000008330085 -614.292237446337 0.000034554380 -614.292237221467 0.000000224870 -614.292237775122 -0.000000553655 -614.292237863365 -0.000000088242 -614.292237865062 -0.000000001698 -614.292237865454 -0.000000000392 -614.292237865514 -0.000000000059 -614.292237865506 0.000000000007 -614.292237866 16 6.119707766114e+02 -3.114802447568e+03 1.048688682878e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 939524096 MDV= 860533064 LenX= 860533064 LenY= 860507659 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.22041404e-01 -6.50674348e-01 5.97374456e-04 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 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.015159410 0.006186814 0.017822582 -0.015160113 0.006155058 -0.017836414 0.003238832 -0.004924842 0.000007383 0.008481182 -0.005097804 0.000007974 0.003585929 0.006146370 0.003775200 0.003585938 0.006136448 -0.003789659 -0.011748646 0.004164994 -0.000005515 0.002428646 0.001111920 -0.000002628 -0.006706317 0.005677201 -0.000004224 0.009500315 -0.012401144 0.000022638 -0.001824489 0.006609735 -0.000022832 -0.000351267 -0.003730226 0.000020841 0.002242377 0.004724748 -0.000017559 0.005735280 -0.007028628 -0.001200711 0.007877832 -0.002329030 -0.001929089 0.007877775 -0.002323932 0.001933379 0.005734924 -0.007023500 0.001214997 -0.000421246 0.000699720 0.000000146 0.004446282 0.001540436 0.006785033 0.004447221 0.001524739 -0.006787168 0.002097950 0.002490714 -0.005691954 0.002098127 0.002502324 0.005687213 -0.000143934 -0.008238812 0.000009529 -0.002978942 -0.004170401 0.000003806 0.001362384 -0.011603504 0.000009198 -0.011543189 0.000661622 -0.000000551 -0.008703441 0.012538979 -0.000011615 0.017836414 0.006222581 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -614.300025617650 -614.300685102422 -0.000659484773 -614.300633372188 0.000051730234 -614.300704756178 -0.000071383989 -614.300706227875 -0.000001471698 -614.300645613470 0.000060614405 -614.300645823221 -0.000000209750 -614.300645797369 0.000000025852 -614.300645863447 -0.000000066078 -614.300645870861 -0.000000007414 -614.300645871053 -0.000000000192 -614.300645871091 -0.000000000038 -614.300645871085 0.000000000006 -614.300645871 13 6.113870407080e+02 -3.091172836710e+03 1.037225441863e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 939524096 MDV= 860533064 LenX= 860533064 LenY= 860507659 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= 12561 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 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 -18.824007 -18.767858 -18.767857 -10.005957 -9.955668 -9.951236 -9.944760 -9.944759 -9.920106 -9.909453 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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 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 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13245 0.85926 0.95109 0.91622 0.99540 1.28370 1.11838 0.23196 0.42477 0.31409 1.13245 0.85926 0.95110 0.91622 0.99540 1.28410 1.11798 0.23196 0.42505 0.31381 1.13241 0.85924 0.96226 0.89048 1.07966 1.12469 1.20966 0.22439 0.27780 0.44355 1.17437 0.81408 0.72986 0.44476 0.85433 0.86694 0.85280 -0.01488 -0.01452 0.00903 1.17444 0.81403 0.74352 0.62960 0.70946 0.93240 0.93445 0.05653 0.18825 0.18740 1.17444 0.81403 0.74352 0.62960 0.70947 0.93229 0.93456 0.05653 0.18799 0.18766 1.17425 0.81429 0.72381 0.70275 0.94235 0.85051 0.91493 0.24503 0.12058 0.20536 1.17425 0.81429 0.72234 0.71625 0.87099 0.91304 0.92224 0.14677 0.21579 0.23644 1.17452 0.81397 0.75544 0.59276 0.86640 0.91998 0.71475 0.04629 0.18996 0.04377 1.17438 0.81395 0.77099 0.32208 0.93890 0.73007 0.87691 -0.15648 -0.07908 0.21514 1.17434 0.81419 0.74981 0.53909 0.88665 0.94623 0.80220 0.04305 0.20706 0.27132 1.17436 0.81425 0.75417 0.47742 0.93832 0.88440 0.80571 0.16696 -0.02380 0.26993 1.17446 0.81414 0.77466 0.45470 0.71313 0.98354 0.84485 0.04559 0.12625 0.23625 0.51328 0.30327 0.51601 0.24971 0.51601 0.24971 0.51328 0.30327 0.50634 0.22427 0.51057 0.28801 0.51057 0.28801 0.50921 0.27006 0.50921 0.27006 0.51010 0.28038 0.51236 0.28386 0.51155 0.23203 0.51053 0.23691 0.51043 0.23107 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 O O O C C C C C C C C C C H H H H H H H H H H H H H H -0.227327 -0.227327 -0.204137 0.283227 -0.370094 -0.370093 -0.693857 -0.732409 -0.117835 0.393140 -0.433930 -0.261713 -0.167567 0.183451 0.234271 0.234271 0.183449 0.269390 0.201425 0.201420 0.220732 0.220733 0.209519 0.203782 0.256418 0.252555 0.258505 0.00000 5.38744762e-01 -7.68315102e-01 6.99182083e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3694 -1.9529 0.0018 2.3851 -61.1734 -72.9719 -82.9151 -1.2559 0.0018 -0.0096 11.1801 -0.6185 -10.5616 -1.2559 0.0018 -0.0096 -65.2325 -8.8291 -0.0106 -22.4690 6.0534 -0.0086 8.9804 1.5335 0.0085 0.0303 -2860.4680 -414.1417 -338.2103 -25.2764 -0.0011 -25.5573 0.0101 -0.0299 0.0622 -542.3890 -584.5636 -134.3962 -0.0406 0.0258 2.2920 0 -614.3006459 4.404E-9 2.281E-4 8.3121231,-0.459821,-7.8523021,-0.9337092,0.0013356,-0.0071104 C01 [X(C10H14O3)] 0.5387448 -0.7683151 0.0006992 @ -0.000121713 0.000209251 -0.000120810 -0.000119518 0.000209515 0.000120737 -0.000423082 0.000183318 -0.000008977 -0.000426758 0.000122494 -0.000000590 0.000578680 -0.000365236 -0.000098198 0.000578396 -0.000363299 0.000098824 0.000375378 -0.000119498 0.000000030 0.000171453 -0.000059307 0.000000207 -0.000964892 -0.000445321 -0.000001035 0.000234942 0.000296899 -0.000007008 -0.000380253 -0.000149264 0.000019723 -0.000137266 -0.000300021 -0.000021854 0.000621954 -0.000140259 0.000019999 -0.000006035 0.000216607 0.000088070 -0.000084512 0.000039658 0.000023337 -0.000084021 0.000039228 -0.000023654 -0.000005511 0.000215497 -0.000088489 -0.000007080 0.000015583 -0.000000214 -0.000132478 -0.000022385 -0.000178689 -0.000132550 -0.000021290 0.000178754 -0.000036976 -0.000071897 0.000141724 -0.000036767 -0.000072395 -0.000141550 0.000055678 0.000210748 -0.000000363 0.000122086 0.000265044 -0.000000112 0.000070783 0.000203571 0.000001205 0.000158332 0.000111320 -0.000002945 0.000131730 -0.000208560 0.000001876 168.10519999999997 AuxInfo=1/0/N:7,8,12,11,13,5,6,10,9,4,3,1,2/E:(1,2)(6,7)(12,13)/CRV:3.3,4.3,5.3,8.3/rA:27OOOCCCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1s4;s2s4;s4;s4;s1s2;s3s9;s10;s11;s3s12;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000252575 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H14O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 168.10519999999997 0 1 AuxInfo=1/0/N:7,8,12,11,13,5,6,10,9,4,3,1,2/E:(1,2)(6,7)(12,13)/CRV:3.3,4.3,5.3,8.3/rA:27OOOCCCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1s4;s2s4;s4;s4;s1s2;s3s9;s10;s11;s3s12;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32522.inp" -scrdir="/scratch/" chk=000252575-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 000252575 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 16 16 16 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 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 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 (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| 0.000964 0.000228 0.007612 0.003255 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.575266e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 828.2596999158 158 368 158 49 49 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 27 27 27 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 0 168.10519999999997 AuxInfo=1/0/N:7,8,12,11,13,5,6,10,9,4,3,1,2/E:(1,2)(6,7)(12,13)/CRV:3.3,4.3,5.3,8.3/rA:27OOOCCCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1s4;s2s4;s4;s4;s1s2;s3s9;s10;s11;s3s12;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.425355 0.000000 2.949477 2.949510 0.000000 2.508388 2.508375 4.704649 0.000000 1.477939 2.865812 4.326232 1.552737 0.000000 2.865813 1.477937 4.326262 1.552742 2.485648 0.000000 3.035907 3.035854 4.615160 1.546909 2.544624 2.544606 0.000000 3.847379 3.847379 6.238097 1.545666 2.526757 2.526771 2.550440 0.000000 1.466760 1.466762 2.480841 2.908223 2.415127 2.415113 3.607988 4.266921 0.000000 2.406799 2.406784 1.408115 4.274715 3.724141 3.724121 4.655934 5.708702 1.487211 0.000000 3.572127 3.572017 2.282899 5.530274 4.858477 4.858374 6.026791 6.885418 2.628653 1.384819 0.000000 4.512240 4.512227 2.285673 6.537011 5.922014 5.921993 6.752735 7.987302 3.752699 2.279657 1.448172 0.000000 4.192836 4.192792 1.403779 6.092979 5.627136 5.627104 6.004512 7.617856 3.652293 2.252721 2.272239 1.384749 0.000000 2.125838 3.283390 4.931354 2.197870 1.115347 2.767854 3.511388 2.700998 2.688884 4.045677 4.964603 6.195447 6.140100 0.000000 2.061425 3.848486 4.884142 2.210674 1.102635 3.469839 2.756753 2.867717 3.334639 4.466704 5.590271 6.539988 6.150505 1.807391 0.000000 3.848508 2.061431 4.884217 2.210683 3.469843 1.102634 2.756745 2.867724 3.334635 4.466695 5.590131 6.539977 6.150483 3.809007 4.354596 0.000000 3.283337 2.125837 4.931345 2.197869 2.767827 1.115345 3.511372 2.701027 2.688829 4.045617 4.964457 6.195386 6.140033 2.581597 3.808991 1.807390 0.000000 2.691054 2.690868 3.664931 2.192047 2.782094 2.781954 1.102557 3.510709 3.184765 3.942248 5.326452 5.885136 5.023206 3.827341 3.054722 3.054531 3.827224 0.000000 3.448259 4.028895 5.262536 2.196365 2.809277 3.513084 1.106541 2.805120 4.351363 5.366779 6.726432 7.413198 6.621861 3.798509 2.568524 3.793797 4.364652 1.792709 0.000000 4.029018 3.448367 5.262749 2.196347 3.513087 2.809340 1.106542 2.804988 4.351483 5.366934 6.726543 7.413375 6.622045 4.364639 3.793749 2.568616 3.798546 1.792713 1.790100 0.000000 4.684867 4.197562 6.760964 2.196519 3.500487 2.795975 2.804693 1.106318 4.925172 6.322691 7.523755 8.578057 8.144264 3.730441 3.876253 2.693316 3.051090 3.816070 3.159074 2.604629 0.000000 4.197539 4.684851 6.760929 2.196511 2.795934 3.500495 2.804710 1.106319 4.925153 6.322675 7.523775 8.578041 8.144257 3.051017 2.693279 3.876268 3.730455 3.816139 2.604794 3.158923 1.784676 0.000000 4.120287 4.120298 6.621338 2.210687 2.775930 2.775940 3.525550 1.107675 4.384837 5.871475 6.903132 8.131799 7.947684 2.480860 3.240781 3.240770 2.480887 4.374184 3.826734 3.826619 1.790369 1.790364 0.000000 2.109837 2.109835 3.413036 3.270425 2.649808 2.649771 4.324569 4.348662 1.118592 2.141873 2.800200 4.160260 4.391869 2.434309 3.633540 3.633495 2.434222 4.110786 5.038042 5.038120 5.061845 5.061833 4.178605 0.000000 4.037910 4.037758 3.333821 5.895789 5.149524 5.149372 6.622834 7.109493 3.038135 2.209109 1.088713 2.273584 3.326616 5.015694 5.929582 5.929360 5.015489 6.052258 7.327639 7.327707 7.782209 7.782252 6.955754 2.784162 0.000000 5.544760 5.544756 3.336143 7.605285 6.950068 6.950051 7.840665 9.037883 4.781385 3.333315 2.275019 1.088203 2.211548 7.159959 7.552952 7.552946 7.159901 6.965331 8.492890 8.493071 9.634122 9.634103 9.137270 5.074290 2.753616 0.000000 4.950482 4.950446 2.113687 6.747078 6.365466 6.365446 6.430079 8.291274 4.560972 3.254757 3.351588 2.280590 1.086565 6.990256 6.791831 6.791831 6.990203 5.375019 6.984943 6.985143 8.763860 8.763849 8.724368 5.391979 4.389865 2.791855 0.000000 C10H14O3 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 0 168.10519999999997 AuxInfo=1/0/N:7,8,12,11,13,5,6,10,9,4,3,1,2/E:(1,2)(6,7)(12,13)/CRV:3.3,4.3,5.3,8.3/rA:27OOOCCCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1s4;s2s4;s4;s4;s1s2;s3s9;s10;s11;s3s12;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.2373584 0.4179929 0.4093971 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= 5671 NPrTT= 28756 LenC2= 5307 LenP2D= 18144. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.84D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 157 157 157 157 157 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -614.084613063571 -614.134666747039 -0.050053683469 -614.274972444787 -0.140305697748 -614.274839835750 0.000132609037 -614.299268336868 -0.024428501118 -614.300629622781 -0.001361285912 -614.300696145427 -0.000066522646 -614.300702801405 -0.000006655978 -614.300646153040 0.000056648365 -614.300645969417 0.000000183622 -614.300646403536 -0.000000434119 -614.300646470798 -0.000000067262 -614.300646475893 -0.000000005095 -614.300646476136 -0.000000000242 -614.300646476206 -0.000000000070 -614.300646476219 -0.000000000013 -614.300646476 16 6.113870395472e+02 -3.091172820505e+03 1.037225434566e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001057. IVT= 95656 IEndB= 95656 NGot= 939524096 MDV= 860532800 LenX= 860532800 LenY= 860507395 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= 12561 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80913387. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 6.36D-15 1.19D-09 XBig12= 1.76D+02 6.96D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 6.36D-15 1.19D-09 XBig12= 4.96D+01 1.93D+00. 81 vectors produced by pass 2 Test12= 6.36D-15 1.19D-09 XBig12= 3.14D-01 6.15D-02. 81 vectors produced by pass 3 Test12= 6.36D-15 1.19D-09 XBig12= 6.08D-05 7.83D-04. 48 vectors produced by pass 4 Test12= 6.36D-15 1.19D-09 XBig12= 8.41D-09 1.10D-05. 3 vectors produced by pass 5 Test12= 6.36D-15 1.19D-09 XBig12= 8.68D-13 1.97D-07. 1 vectors produced by pass 6 Test12= 6.36D-15 1.19D-09 XBig12= 3.16D-16 2.04D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 376 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 113.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 153.150 -1.698 105.574 0.000 0.000 81.416 226.471 0.791 197.191 0.002 -0.001 135.671 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1138.800S 2018-02-15T23:21:52.000+01:00 -18.82401 -18.76786 -18.76786 -10.00596 -9.95567 -9.95124 -9.94476 -9.94476 -9.92011 -9.90945 -9.90820 -9.89488 -9.87673 -1.01457 -0.97055 -0.90758 -0.75476 -0.72973 -0.69884 -0.63457 -0.61885 -0.61466 -0.58139 -0.54358 -0.50766 -0.48919 -0.47903 -0.45004 -0.43120 -0.42331 -0.41076 -0.39733 -0.38345 -0.38128 -0.36637 -0.35670 -0.35381 -0.34767 -0.33956 -0.32035 -0.31418 -0.31384 -0.29552 -0.27675 -0.26834 -0.24618 -0.22021 -0.21193 -0.20440 -0.03880 0.01908 0.04248 0.06999 0.08537 0.08882 0.09476 0.11546 0.11566 0.11979 0.12217 0.13005 0.13754 0.14076 0.15125 0.15669 0.15943 0.16475 0.16882 0.17983 0.19257 0.19419 0.20130 0.20887 0.22533 0.23285 0.23382 0.25905 0.26753 0.26862 0.27539 0.27834 0.30097 0.30975 0.31282 0.31676 0.32715 0.34379 0.34384 0.35529 0.35918 0.37103 0.38904 0.39136 0.39964 0.40545 0.40869 0.41807 0.42881 0.44325 0.45476 0.48157 0.48451 0.49949 0.54366 0.56249 0.58527 0.60259 0.63190 0.63978 0.67726 0.71062 0.77103 0.80259 0.82833 0.85305 0.86009 0.87809 0.90729 0.91088 0.92895 0.95549 0.97260 0.97348 0.99011 1.02004 1.03590 1.07190 1.07774 1.11481 1.11928 1.13598 1.13673 1.15674 1.15997 1.19273 1.24735 1.26180 1.26964 1.29592 1.32803 1.37622 1.44415 1.72850 1.77122 1.83995 22.36497 22.43418 22.47007 22.55730 22.58110 22.62153 22.63610 22.65691 22.67517 22.72018 41.51239 41.53034 41.56302 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 O O O C C C C C C C C C C H H H H H H H H H H H H H H -0.227325 -0.227325 -0.204137 0.283223 -0.370093 -0.370091 -0.693856 -0.732409 -0.117843 0.393145 -0.433932 -0.261714 -0.167567 0.183451 0.234271 0.234271 0.183450 0.269391 0.201424 0.201419 0.220733 0.220733 0.209520 0.203782 0.256418 0.252555 0.258505 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O C C C C C C C C C C -0.227325 -0.227325 -0.204137 0.283223 0.047630 0.047630 -0.021621 -0.081424 0.085940 0.393145 -0.177514 -0.009159 0.090938 0.00000 5.39876596e-01 -7.67525023e-01 -2.17929372e-05 1.53150293e+02 -1.69801955e+00 1.05574289e+02 4.33725294e-04 -1.40692115e-04 8.14156424e+01 -8.0319 -0.0009 -0.0008 -0.0003 5.9082 14.0733 50.1027 56.4606 90.2010 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 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 50.0770 56.4516 90.1918 171.8909 180.9310 207.6277 219.2492 244.1890 271.3835 316.2478 345.3699 364.6185 402.6657 402.7115 478.7555 526.7281 595.0438 605.1731 669.9675 735.6838 759.6198 805.0846 814.0762 855.7206 860.4515 880.7026 881.6301 897.9352 914.9961 924.6066 940.4312 941.5011 952.5635 1002.6048 1017.1203 1018.2583 1045.1771 1047.1675 1136.3007 1176.8066 1195.7396 1197.4891 1209.8226 1247.2022 1270.3749 1301.7250 1302.0112 1336.2194 1340.7704 1358.6689 1370.2881 1375.4636 1397.1825 1446.9157 1452.5313 1465.5073 1470.2166 1480.0925 1487.2147 1487.4192 1602.5641 2880.9454 2912.5790 2923.9134 2964.8305 2976.1949 3057.5093 3061.7097 3066.7145 3073.8786 3076.7834 3101.3500 3215.9933 3231.1642 3265.4999 4.2928 4.1228 4.5549 3.7919 1.0375 2.8741 1.2588 4.4677 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