Gaussian 09 GINC-KIMIK2108 CBGUSER 000030181 EM64L-G09RevD.01 1-May-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 140.0951 0 1 AuxInfo=1/0/N:11,9,10,7,5,4,8,6,3,2,1/E:(2,3)/CRV:7.3,8.3,10.1,11.1/rA:25O1O1CCCC3CC3CCCHHHHHHHHHHHHHH/rB:;;;s3;s1s3s4;s4;s2s5s7;s3;s3;s4;s4;s5;s5;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6064.inp" -scrdir="/scratch/" chk=000030181.chk nprocshared=8 mem=21GB #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 000030181 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 16 16 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 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 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 (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 1 2 3 3 3 3 4 4 4 4 5 5 5 7 7 7 9 9 9 10 10 10 11 11 11 6 8 5 6 9 10 6 7 11 12 8 13 14 8 15 16 17 18 19 20 21 22 23 24 25 1.232 1.2299 1.5364 1.5401 1.5381 1.5366 1.5306 1.5242 1.5267 1.0968 1.5118 1.0973 1.0964 1.5089 1.0957 1.0964 1.0958 1.0962 1.0962 1.0958 1.0962 1.095 1.095 1.0957 1.0955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 9 6 6 6 7 7 11 3 3 3 8 8 13 1 1 3 4 4 4 8 8 15 2 2 5 3 3 3 17 17 18 3 3 3 20 20 21 4 4 4 23 23 24 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 6 9 10 9 10 10 7 11 12 11 12 12 8 13 14 13 14 14 3 4 4 8 15 16 15 16 16 5 7 7 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 110.0723 108.6399 110.8487 109.9184 108.7183 108.625 110.1367 111.6914 106.865 110.3598 109.7073 107.9822 112.2542 110.8779 110.7924 106.4584 108.8576 107.3864 121.5715 121.4579 116.8572 110.4419 110.3491 111.548 108.8404 107.5945 107.9654 121.755 121.8003 116.272 111.221 111.2082 111.3857 107.8686 107.7022 107.266 111.1672 110.9924 112.0731 107.8607 107.4213 107.111 110.8766 111.3585 110.8713 108.1887 107.8242 107.5737 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 9 9 9 10 10 10 5 5 9 9 10 10 5 5 5 6 6 6 10 10 10 5 5 5 6 6 6 9 9 9 7 7 11 11 12 12 6 6 6 11 11 11 12 12 12 6 6 6 7 7 7 12 12 12 3 3 13 13 14 14 4 4 15 15 16 16 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 5 5 5 5 5 5 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 8 8 8 8 13 14 8 13 14 8 13 14 1 4 1 4 1 4 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 1 3 1 3 1 3 8 15 16 8 15 16 8 15 16 23 24 25 23 24 25 23 24 25 2 7 2 7 2 7 2 5 2 5 2 5 46.1923 -72.7356 168.1259 166.5931 47.6652 -71.4733 -74.1235 166.9487 47.8102 134.5821 -49.236 14.9555 -168.8627 -103.8244 72.3575 57.5399 -62.7079 177.6967 178.036 57.7881 -61.8072 -63.1269 176.6253 57.0299 -63.3298 176.6136 56.9 175.5521 55.4955 -64.218 55.9626 -64.094 176.1924 -131.2017 52.6117 -8.2003 175.6132 109.6893 -66.4972 -51.9249 -172.3104 67.68 -175.7029 63.9116 -56.0981 65.4347 -54.9508 -174.9605 179.1485 -60.3298 59.4108 -57.977 62.5447 -177.7148 61.931 -177.5473 -57.8068 132.5792 -52.1156 -105.9276 69.3776 9.5498 -175.145 -130.0184 54.6787 -8.7332 175.9639 108.0169 -67.286 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 150 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 25 25 25 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= 4465 NPrTT= 22428 LenC2= 4336 LenP2D= 15496. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.64D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00239 0.00266 0.00309 0.00409 0.00590 0.00698 0.01563 0.02710 0.03292 0.03962 0.04068 0.04736 0.04777 0.04924 0.05281 0.05462 0.05486 0.05525 0.05570 0.05614 0.05669 0.05857 0.06407 0.07591 0.08854 0.09308 0.09422 0.10013 0.12216 0.14638 0.15212 0.15983 0.16000 0.16002 0.16003 0.16005 0.16019 0.16098 0.16487 0.16650 0.17617 0.21712 0.24928 0.25002 0.25265 0.27167 0.27838 0.28562 0.28764 0.29325 0.30550 0.30705 0.31692 0.33954 0.34066 0.34080 0.34100 0.34109 0.34117 0.34130 0.34157 0.34160 0.34191 0.34224 0.34259 0.34324 0.35910 0.82990 0.90886 RFO step: Lambda=-1.10021728D-07. 1 2 0.00078376 0.00000038 0.00000190 0.00000187 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 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 D64 D65 D66 D67 D68 D69 2.37894 2.37968 2.96388 2.93247 2.91733 2.94837 2.91393 2.95508 2.90848 2.09938 2.88479 2.09781 2.08661 2.88603 2.08484 2.09799 2.08900 2.08639 2.08499 2.08869 2.08822 2.08709 2.08797 2.08705 2.08419 1.90012 1.91583 1.90877 1.92760 1.89630 1.91497 1.92402 1.96041 1.85947 1.94982 1.86746 1.89781 1.96940 1.89502 1.91893 1.88797 1.90689 1.88346 2.12303 2.11815 2.04196 1.96451 1.92912 1.88805 1.90782 1.89021 1.88183 2.13946 2.13621 2.00751 1.92122 1.94182 1.93563 1.89679 1.89617 1.87071 1.90718 1.93446 1.96580 1.88446 1.87520 1.89413 1.92777 1.93411 1.93761 1.89549 1.89679 1.87045 0.87330 -1.21943 3.00687 2.98517 0.89245 -1.16444 -1.19625 2.99421 0.93732 2.24580 -0.90616 0.14115 -3.01081 -1.96002 1.17120 1.00778 -1.09595 3.10671 3.10301 0.99928 -1.08125 -1.09022 3.08923 1.00871 -1.14492 3.06360 0.93773 3.06635 0.99168 -1.13419 0.95737 -1.11730 3.04002 -2.25342 0.89852 -0.06672 3.08522 2.00949 -1.12176 -0.84491 -2.98368 1.24289 -3.03762 1.10679 -0.94982 1.17035 -0.96842 -3.02503 3.11052 -1.07127 1.00518 -1.00016 1.10124 -3.10550 1.05695 -3.12484 -1.04839 2.22175 -0.91705 -1.96465 1.17973 0.08144 -3.05736 -2.24422 0.89459 -0.09351 3.04530 1.95242 -1.19196 0.00002 0.00005 0.00000 0.00006 0.00005 -0.00006 0.00004 -0.00002 0.00001 0.00006 0.00004 0.00002 0.00003 0.00008 0.00002 0.00004 0.00002 0.00001 0.00000 0.00004 0.00002 0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00003 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00003 0.00001 0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00003 0.00003 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00002 0.00003 0.00013 0.00000 -0.00002 -0.00017 0.00001 0.00004 -0.00004 0.00003 0.00007 0.00000 0.00004 0.00012 0.00006 0.00000 0.00006 0.00003 0.00003 0.00001 0.00005 0.00005 0.00006 0.00004 0.00002 -0.00029 -0.00009 -0.00002 0.00010 0.00021 0.00009 -0.00001 0.00000 0.00008 -0.00007 -0.00009 0.00010 -0.00026 -0.00016 -0.00010 0.00023 0.00016 0.00015 0.00007 0.00002 -0.00012 -0.00004 -0.00006 -0.00016 0.00012 0.00009 0.00005 -0.00001 -0.00004 0.00004 -0.00001 0.00002 -0.00006 0.00005 0.00000 0.00000 -0.00002 -0.00004 0.00008 0.00002 0.00000 -0.00003 -0.00001 0.00005 -0.00009 0.00004 0.00001 0.00002 0.00082 0.00080 0.00077 0.00071 0.00069 0.00066 0.00075 0.00073 0.00070 -0.00137 -0.00087 -0.00114 -0.00064 -0.00144 -0.00094 0.00025 0.00018 0.00021 -0.00009 -0.00017 -0.00014 0.00028 0.00020 0.00023 0.00035 0.00037 0.00039 0.00059 0.00060 0.00062 0.00029 0.00030 0.00032 0.00087 0.00037 0.00077 0.00026 0.00094 0.00043 0.00024 0.00015 0.00021 0.00030 0.00022 0.00028 0.00028 0.00019 0.00026 0.00014 0.00021 0.00020 0.00007 0.00014 0.00013 -0.00002 0.00005 0.00004 -0.00127 -0.00041 -0.00147 -0.00061 -0.00108 -0.00022 0.00070 -0.00015 0.00069 -0.00017 0.00087 0.00001 -0.00002 0.00002 0.00009 0.00022 0.00017 -0.00019 0.00017 -0.00002 0.00011 0.00009 0.00003 0.00003 0.00002 0.00013 -0.00002 0.00009 -0.00001 -0.00002 -0.00002 0.00009 0.00002 0.00003 0.00000 -0.00002 0.00000 -0.00018 0.00019 0.00006 -0.00003 -0.00023 0.00019 -0.00003 -0.00006 -0.00029 0.00017 0.00012 0.00009 -0.00008 0.00005 -0.00007 -0.00003 -0.00002 0.00015 0.00003 0.00005 -0.00008 -0.00023 0.00006 0.00012 0.00001 -0.00003 0.00009 0.00015 0.00011 -0.00025 -0.00007 -0.00010 -0.00007 0.00002 0.00011 0.00012 0.00005 0.00016 0.00002 -0.00008 -0.00014 -0.00002 -0.00003 -0.00012 0.00000 0.00004 0.00007 0.00005 0.00041 0.00046 0.00028 0.00037 0.00042 0.00024 0.00076 0.00081 0.00063 0.00009 -0.00005 0.00000 -0.00015 -0.00007 -0.00022 0.00049 0.00057 0.00053 0.00036 0.00044 0.00041 0.00018 0.00025 0.00022 0.00002 -0.00001 -0.00011 0.00034 0.00031 0.00020 0.00041 0.00038 0.00027 0.00004 0.00018 0.00018 0.00033 0.00008 0.00022 -0.00050 -0.00039 -0.00060 -0.00052 -0.00041 -0.00062 -0.00080 -0.00069 -0.00091 0.00074 0.00069 0.00067 0.00077 0.00073 0.00071 0.00108 0.00103 0.00102 -0.00052 -0.00080 -0.00053 -0.00081 -0.00037 -0.00064 0.00051 0.00078 0.00043 0.00071 0.00053 0.00080 0.00000 0.00004 0.00023 0.00022 0.00016 -0.00035 0.00018 0.00002 0.00006 0.00012 0.00010 0.00002 0.00007 0.00025 0.00004 0.00009 0.00004 0.00001 0.00001 0.00011 0.00007 0.00008 0.00006 0.00003 0.00002 -0.00047 0.00010 0.00004 0.00007 -0.00003 0.00028 -0.00005 -0.00006 -0.00021 0.00009 0.00003 0.00019 -0.00034 -0.00011 -0.00017 0.00020 0.00014 0.00030 0.00011 0.00009 -0.00019 -0.00027 0.00000 -0.00004 0.00013 0.00006 0.00014 0.00014 0.00007 -0.00021 -0.00008 -0.00007 -0.00013 0.00008 0.00011 0.00011 0.00002 0.00012 0.00010 -0.00006 -0.00014 -0.00006 -0.00004 -0.00008 -0.00010 0.00008 0.00007 0.00007 0.00123 0.00126 0.00105 0.00108 0.00111 0.00091 0.00151 0.00154 0.00133 -0.00128 -0.00092 -0.00115 -0.00079 -0.00151 -0.00116 0.00074 0.00075 0.00074 0.00027 0.00027 0.00027 0.00045 0.00046 0.00045 0.00037 0.00036 0.00027 0.00093 0.00091 0.00083 0.00069 0.00068 0.00059 0.00091 0.00055 0.00095 0.00060 0.00101 0.00066 -0.00026 -0.00024 -0.00039 -0.00022 -0.00019 -0.00034 -0.00053 -0.00050 -0.00065 0.00088 0.00090 0.00088 0.00084 0.00087 0.00084 0.00106 0.00108 0.00106 -0.00179 -0.00121 -0.00200 -0.00142 -0.00145 -0.00087 0.00121 0.00063 0.00112 0.00054 0.00139 0.00081 2.37894 2.37973 2.96411 2.93269 2.91749 2.94802 2.91411 2.95510 2.90854 2.09950 2.88489 2.09783 2.08668 2.88628 2.08488 2.09808 2.08905 2.08640 2.08500 2.08879 2.08829 2.08717 2.08803 2.08707 2.08422 1.89965 1.91593 1.90881 1.92766 1.89627 1.91525 1.92397 1.96035 1.85925 1.94992 1.86749 1.89801 1.96906 1.89492 1.91876 1.88817 1.90703 1.88376 2.12314 2.11824 2.04177 1.96424 1.92913 1.88801 1.90795 1.89027 1.88197 2.13961 2.13628 2.00730 1.92114 1.94175 1.93550 1.89687 1.89628 1.87083 1.90721 1.93458 1.96591 1.88440 1.87505 1.89407 1.92773 1.93404 1.93752 1.89557 1.89686 1.87052 0.87452 -1.21817 3.00792 2.98625 0.89356 -1.16354 -1.19474 2.99575 0.93866 2.24452 -0.90709 0.14001 -3.01160 -1.96154 1.17004 1.00852 -1.09521 3.10745 3.10328 0.99955 -1.08098 -1.08977 3.08969 1.00916 -1.14455 3.06396 0.93801 3.06728 0.99259 -1.13336 0.95806 -1.11662 3.04061 -2.25251 0.89907 -0.06577 3.08581 2.01050 -1.12110 -0.84517 -2.98392 1.24251 -3.03784 1.10660 -0.95016 1.16982 -0.96892 -3.02568 3.11140 -1.07036 1.00606 -0.99932 1.10210 -3.10466 1.05801 -3.12376 -1.04733 2.21996 -0.91826 -1.96665 1.17831 0.07999 -3.05823 -2.24301 0.89522 -0.09239 3.04584 1.95381 -1.19115 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000018 0.003658 0.000784 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.176762e-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 1 2 3 3 3 3 4 4 4 4 5 5 5 7 7 7 9 9 9 10 10 10 11 11 11 6 8 5 6 9 10 6 7 11 12 8 13 14 8 15 16 17 18 19 20 21 22 23 24 25 1.2589 1.2593 1.5684 1.5518 1.5438 1.5602 1.542 1.5638 1.5391 1.1109 1.5266 1.1101 1.1042 1.5272 1.1033 1.1102 1.1055 1.1041 1.1033 1.1053 1.105 1.1044 1.1049 1.1044 1.1029 -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 = 0.0|-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 = 0.0001|-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 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 5 5 5 6 6 9 6 6 6 7 7 11 3 3 3 8 8 13 1 1 3 4 4 4 8 8 15 2 2 5 3 3 3 17 17 18 3 3 3 20 20 21 4 4 4 23 23 24 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 6 9 10 9 10 10 7 11 12 11 12 12 8 13 14 13 14 14 3 4 4 8 15 16 15 16 16 5 7 7 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 108.8688 109.7688 109.3645 110.4431 108.65 109.7197 110.2381 112.3233 106.5397 111.7165 106.9975 108.7367 112.8383 108.5768 109.9466 108.1725 109.2567 107.914 121.6405 121.3611 116.9957 112.5583 110.5306 108.1772 109.3099 108.3011 107.821 122.5822 122.3956 115.0219 110.0776 111.2582 110.9037 108.6782 108.6423 107.1841 109.2735 110.8363 112.6323 107.9715 107.4409 108.5257 110.4532 110.8164 111.0171 108.6034 108.678 107.1687 -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 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 6 6 6 9 9 9 10 10 10 5 5 9 9 10 10 5 5 5 6 6 6 10 10 10 5 5 5 6 6 6 9 9 9 7 7 11 11 12 12 6 6 6 11 11 11 12 12 12 6 6 6 7 7 7 12 12 12 3 3 13 13 14 14 4 4 15 15 16 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 5 5 5 5 5 5 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 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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 0 140.0951 AuxInfo=1/0/N:11,9,10,7,5,4,8,6,3,2,1/E:(2,3)/CRV:7.3,8.3,10.1,11.1/rA:25O1O1CCCC3CC3CCCHHHHHHHHHHHHHH/rB:;;;s3;s1s3s4;s4;s2s5s7;s3;s3;s4;s4;s5;s5;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.248749 0.000000 2.424169 3.555451 0.000000 2.414295 3.504993 2.616151 0.000000 3.559264 2.399058 1.536444 2.997503 0.000000 1.232048 4.041838 1.540065 1.530571 2.521242 0.000000 3.523408 2.396931 3.019287 1.524204 2.565487 2.504417 0.000000 4.048266 1.229921 2.530936 2.491260 1.511818 2.864389 1.508876 0.000000 2.756686 4.836537 1.538102 3.927275 2.497413 2.520230 4.351841 3.848677 0.000000 3.335064 3.847946 1.536564 3.193980 2.530246 2.500332 3.786435 3.158170 2.497277 0.000000 2.767894 4.793258 3.946407 1.526675 4.396914 2.529960 2.504616 3.840836 5.029672 4.565940 0.000000 3.026246 3.549828 2.883350 1.096752 3.380095 2.125918 2.157195 2.777171 4.304892 2.890943 2.137157 0.000000 3.693624 2.984312 2.183219 3.449384 1.097317 2.880199 2.852743 2.104690 2.648531 3.479089 4.631675 4.091018 0.000000 4.484880 2.519468 2.181435 3.963542 1.096378 3.473893 3.482257 2.135210 2.840497 2.692380 5.421633 4.154190 1.767807 0.000000 4.441768 2.515850 4.000763 2.164550 3.482573 3.458572 1.095707 2.131919 5.401664 4.527157 2.783288 2.465582 3.821892 4.258828 0.000000 3.616918 3.008776 3.427854 2.180072 2.851888 2.830712 1.096361 2.116321 4.494129 4.508321 2.739012 3.078717 2.702633 3.831216 1.773031 0.000000 3.843658 4.990176 2.187873 4.772873 2.729706 3.485007 5.005839 4.199550 1.095830 2.775255 5.996894 5.047606 2.909857 2.634893 6.016142 5.182776 0.000000 2.776467 5.147117 2.187960 4.147559 2.771930 2.758912 4.427674 4.091064 1.096158 3.466677 5.061795 4.762881 2.472005 3.269694 5.520535 4.297422 1.771877 0.000000 2.657347 5.707558 2.190228 4.284963 3.468529 2.793896 5.019835 4.693523 1.096217 2.728072 5.220235 4.558783 3.695052 3.820946 6.042110 5.218817 1.770049 1.765377 0.000000 4.263044 4.105103 2.185806 4.202140 2.816816 3.468644 4.569643 3.636838 2.715605 1.095788 5.622728 3.903368 3.748754 2.537018 5.291934 5.252652 2.540131 3.750456 3.013136 0.000000 3.200448 4.859882 2.183950 3.529177 3.489157 2.712407 4.464193 4.102947 2.779810 1.096235 4.670842 3.144847 4.332086 3.736327 5.189508 5.167871 3.187247 3.769897 2.558508 1.771816 0.000000 3.803382 3.339327 2.196491 2.927633 2.779275 2.799002 3.429295 2.852633 3.472135 1.094989 4.321971 2.332546 3.832955 2.961793 3.943658 4.342212 3.768619 4.341230 3.765006 1.765850 1.762691 0.000000 3.852087 4.907889 4.774927 2.172833 5.024906 3.484602 2.743526 4.166587 5.985600 5.257010 1.094998 2.493543 5.301720 6.000173 2.571890 3.048477 6.898125 6.047183 6.231635 6.290730 5.423983 4.812056 0.000000 2.790523 5.178858 4.230955 2.179366 4.571258 2.798991 2.787587 4.153988 5.096097 5.145747 1.095664 3.063259 4.543226 5.655363 3.193570 2.571338 6.097507 4.890485 5.335508 6.160050 5.293136 5.061346 1.774401 0.000000 2.675239 5.631643 4.261394 2.173149 5.026757 2.784329 3.464395 4.655293 5.207069 4.692954 1.095505 2.466934 5.331688 6.015858 3.771660 3.764355 6.220968 5.318849 5.166207 5.786022 4.538326 4.521848 1.770177 1.767890 0.000000 1.2595335 1.1913376 0.7334548 -9.92464 -9.91311 -9.91121 -9.90043 -9.88776 -9.88578 -0.97880 -0.97464 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22.65013 22.67313 22.69931 41.52360 41.54414 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.76668 -18.76122 -9.99232 -9.99213 -9.93368 -9.92464 -9.91311 -9.91121 -9.90043 -9.88776 -9.88578 -0.97880 -0.97464 -0.78567 -0.74565 -0.67840 -0.64115 -0.63261 -0.60444 -0.54087 -0.50354 -0.47342 -0.44677 -0.43357 -0.42656 -0.40788 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0.10809 0.57896 2.14815 -1.16572 -0.47732 0.51314 0.30556 -0.22716 -0.01992 0.95357 -0.55138 -0.15919 0.11608 0.04770 0.14358 0.06698 -0.05687 -0.03688 -0.03144 0.08072 -0.02540 0.05530 -0.05120 0.06985 -0.04157 0.01728 -0.00178 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 C 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 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 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 C 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13250 0.85917 0.97722 0.84993 1.09178 1.33611 0.95790 0.22068 0.40216 0.33137 1.13249 0.85918 0.97726 0.84484 1.08760 1.34726 0.95238 0.22172 0.41106 0.32870 1.17431 0.81393 0.72643 0.49552 0.86999 0.86358 0.86651 -0.01830 0.02432 -0.04513 1.17424 0.81404 0.72592 0.55537 0.86701 0.88158 0.91057 0.03801 0.04748 0.15944 1.17422 0.81407 0.72595 0.65687 0.87871 0.91324 0.91379 0.06965 0.19872 0.20988 1.17465 0.81368 0.78954 0.39482 0.85644 0.93534 0.66169 0.05698 0.05034 0.16659 1.17420 0.81411 0.72726 0.64077 0.90518 0.88802 0.91771 0.14401 0.11034 0.20860 1.17462 0.81377 0.79333 0.35203 0.85898 0.93566 0.66946 0.05107 0.07493 0.14791 1.17422 0.81425 0.72522 0.70422 0.90474 0.90132 0.91570 0.17459 0.19838 0.22162 1.17422 0.81424 0.72515 0.70676 0.93627 0.92655 0.86183 0.23030 0.23751 0.12718 1.17420 0.81429 0.72507 0.69880 0.93146 0.86314 0.93247 0.20519 0.14209 0.23742 0.51625 0.21802 0.51153 0.24547 0.51188 0.23376 0.51250 0.22672 0.51135 0.25084 0.51419 0.27250 0.51386 0.26098 0.51176 0.24904 0.51216 0.25401 0.51316 0.25111 0.51660 0.25564 0.51434 0.26860 0.51238 0.26249 0.51213 0.24510 -0.5045 0.0712 -0.0997 0.5192 -85.6852 -63.0846 -63.2055 -6.7273 4.0930 0.9301 -15.0268 7.5738 7.4530 -6.7273 4.0930 0.9301 -16.5172 1.4700 5.7234 5.3622 -4.4231 -0.4562 3.5371 -1.2257 -0.8992 0.0278 -1096.1984 -1003.0010 -269.6257 -29.1829 24.7961 18.4517 -0.9284 -1.0992 -0.4354 -331.7484 -195.1839 -215.6267 6.3240 1.4023 7.6859 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0951 AuxInfo=1/0/N:11,9,10,7,5,4,8,6,3,2,1/E:(2,3)/CRV:7.3,8.3,10.1,11.1/rA:25O1O1CCCC3CC3CCCHHHHHHHHHHHHHH/rB:;;;s3;s1s3s4;s4;s2s5s7;s3;s3;s4;s4;s5;s5;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.338243 0.000000 2.458137 3.604098 0.000000 2.446017 3.602966 2.637827 0.000000 3.568547 2.446751 1.568420 3.031003 0.000000 1.258881 4.118674 1.551795 1.541987 2.538157 0.000000 3.577050 2.445181 3.050724 1.563761 2.575850 2.547806 0.000000 4.115222 1.259273 2.578555 2.571010 1.526565 2.927816 1.527220 0.000000 2.782354 4.901083 1.543784 3.963688 2.545800 2.542600 4.425558 3.914947 0.000000 3.447694 3.783223 1.560209 3.171578 2.552837 2.528004 3.733014 3.131098 2.538297 0.000000 2.804741 4.908936 3.985532 1.539102 4.439328 2.559189 2.568126 3.929227 5.089431 4.568968 0.000000 3.095073 3.616310 2.886998 1.110943 3.410698 2.141790 2.166850 2.841176 4.309323 2.826509 2.168296 0.000000 3.608016 3.099118 2.191266 3.445532 1.110112 2.841702 2.873840 2.149374 2.696947 3.505536 4.627504 4.096637 0.000000 4.499518 2.570352 2.204717 4.022141 1.104187 3.498827 3.508768 2.159042 2.843105 2.738392 5.485919 4.217149 1.790432 0.000000 4.505795 2.568689 4.033319 2.207397 3.507817 3.504815 1.103250 2.159602 5.472665 4.453051 2.853234 2.475871 3.868815 4.305363 0.000000 3.629203 3.095400 3.482463 2.181991 2.881683 2.862441 1.110208 2.151694 4.611140 4.496698 2.747800 3.076037 2.736618 3.873140 1.788696 0.000000 3.879346 5.012619 2.185635 4.800702 2.764340 3.505296 5.055153 4.233181 1.105451 2.797559 6.051423 5.037458 2.979177 2.612751 6.060806 5.287942 0.000000 2.749557 5.259930 2.199592 4.205736 2.823480 2.781208 4.546078 4.188285 1.104069 3.512501 5.142788 4.794336 2.517930 3.263125 5.643679 4.460504 1.795195 0.000000 2.712369 5.757505 2.194555 4.302300 3.517433 2.813339 5.081720 4.754118 1.103329 2.770678 5.263302 4.537028 3.738228 3.836463 6.094422 5.324694 1.794191 1.776539 0.000000 4.356515 4.014219 2.189597 4.191467 2.825057 3.488890 4.517651 3.593873 2.727162 1.105286 5.634965 3.858955 3.777709 2.561107 5.221527 5.245581 2.527844 3.767249 3.034959 0.000000 3.355094 4.806828 2.209496 3.501077 3.524271 2.750716 4.425420 4.095342 2.825768 1.105038 4.670073 3.058770 4.365508 3.785601 5.119813 5.170961 3.217673 3.823481 2.606563 1.787866 0.000000 3.936813 3.213947 2.231644 2.908821 2.778531 2.844465 3.326010 2.780105 3.518421 1.104439 4.327699 2.286552 3.833308 3.002697 3.812259 4.275820 3.788164 4.391267 3.820239 1.781346 1.793444 0.000000 3.898574 5.021133 4.812393 2.185897 5.070570 3.516109 2.797602 4.250960 6.046744 5.232383 1.104906 2.513101 5.316467 6.072580 2.635870 3.053090 6.949779 6.141332 6.269874 6.278897 5.387884 4.779625 0.000000 2.808481 5.287522 4.278642 2.190140 4.601110 2.833082 2.849581 4.226545 5.182884 5.169822 1.104418 3.095376 4.520062 5.698741 3.262892 2.576045 6.179971 4.997793 5.419610 6.187743 5.330297 5.073244 1.794194 0.000000 2.712713 5.752747 4.292400 2.191537 5.069833 2.805834 3.532200 4.752399 5.239101 4.714489 1.102907 2.517324 5.314107 6.081747 3.849492 3.778228 6.253897 5.357867 5.179045 5.815170 4.552357 4.573471 1.793806 1.776304 0.000000 1.2387704 1.1542275 0.7171286 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= 137 137 137 137 137 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 4465 NPrTT= 22428 LenC2= 4333 LenP2D= 15462. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.78D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 137 137 137 137 137 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -500.827754282104 -500.935216418321 -0.107462136217 -501.031212787976 -0.095996369655 -500.463297725518 0.567915062458 -501.091925415585 -0.628627690066 -501.139761167810 -0.047835752226 -501.143245909791 -0.003484741981 -501.143278201511 -0.000032291719 -501.143281335119 -0.000003133608 -501.143353493924 -0.000072158806 -501.143353493754 0.000000000171 -501.143353570220 -0.000000076466 -501.143353610964 -0.000000040744 -501.143353616443 -0.000000005478 -501.143353616600 -0.000000000158 -501.143353616634 -0.000000000034 -501.143353616632 0.000000000002 -501.143353617 17 4.992756612948e+02 -2.478285802822e+03 8.229330350835e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418840. IVT= 77664 IEndB= 77664 NGot= 2818572288 MDV= 2772496189 LenX= 2772496189 LenY= 2772476704 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.98502653e-01 2.80287466e-02 -3.92246585e-02 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 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.034151275 -0.010776930 0.012060621 0.041338528 0.011958223 -0.016325179 -0.011252270 0.008887338 0.010252164 -0.010831531 -0.009869166 0.007728002 0.005391038 -0.001440499 -0.004752742 0.023106227 0.008639247 -0.014255410 0.008851910 0.004506562 -0.006286069 -0.016153565 -0.003954000 0.016589804 -0.004413630 -0.000666024 0.000639040 0.002214788 -0.004403304 -0.007529343 -0.004572001 -0.003513737 -0.003613583 0.004048904 0.003045186 -0.007748129 -0.003950625 -0.000314187 0.007839341 0.001454157 0.004608230 -0.001146068 0.004401515 -0.002856057 -0.000408117 -0.004252698 -0.003666170 0.007076569 0.003736754 0.005650326 -0.001146219 -0.001046667 -0.001976482 0.005151413 -0.004252334 -0.001456825 -0.001834158 0.001190889 0.005712211 0.001451170 -0.005835106 -0.000458220 -0.001806111 0.006097779 -0.002296087 -0.003943698 0.005473143 -0.003616501 -0.001918388 -0.001602168 -0.000222938 0.005280162 -0.004991762 -0.001520195 -0.001355070 0.041338528 0.009289145 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -501.150497090728 -501.150521766080 -0.000024675352 -501.150519977997 0.000001788082 -501.150522237103 -0.000002259106 -501.150522278955 -0.000000041852 -501.150522286693 -0.000000007738 -501.150522286757 -0.000000000063 -501.150522286744 0.000000000013 -501.150522286763 -0.000000000019 -501.150522287 9 4.986379103884e+02 -2.461992358866e+03 8.151945261567e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418840. IVT= 77664 IEndB= 77664 NGot= 2818572288 MDV= 2772496189 LenX= 2772496189 LenY= 2772476704 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.767563 -18.766070 -9.999674 -9.995522 -9.940865 -9.931814 -9.920680 -9.918432 -9.904547 -9.893187 -9.891051 -0.963507 -0.960250 -0.777887 -0.737655 -0.676220 -0.637290 -0.631012 -0.602965 -0.538020 -0.503334 -0.467731 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2.905158 2.658273 2.869578 2.786474 2.953516 2.944127 3.088380 3.128541 2.953957 2.736141 2.613257 2.683666 2.611859 2.691160 2.702213 2.697128 2.682494 2.831220 2.710239 2.737550 2.921480 2.799621 2.819090 3.043531 5.077809 5.175961 57.420411 57.407340 57.407909 57.399965 57.378889 57.397630 57.402188 57.381030 57.390935 105.845599 105.843407 4.986379103884D+02 PT778S Mon May 1 21:28:00 2017 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 O O C C C C C C C C C H H H H H H H H H H H H H H -0.158813 -0.162481 0.228838 -0.173672 -0.555097 0.099943 -0.530198 0.128226 -0.734251 -0.740010 -0.724125 0.265726 0.243010 0.254357 0.260783 0.237810 0.213311 0.225156 0.239203 0.233823 0.235733 0.227761 0.217063 0.225129 0.242775 0.00000 -9.93181 -9.92068 -9.91843 -9.90455 -9.89319 -9.89105 -0.96351 -0.96025 -0.77789 -0.73766 -0.67622 -0.63729 -0.63101 -0.60296 -0.53802 -0.50333 -0.46773 -0.44143 -0.42821 -0.42399 -0.40618 -0.39537 -0.37832 -0.37510 -0.35624 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-0.03480 -0.07657 -0.00318 -0.03678 -0.06934 0.06937 -0.04207 0.01541 -0.00309 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 C 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 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 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 C 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13255 0.85913 0.97889 0.86239 1.07114 1.33329 0.96001 0.23843 0.40973 0.33357 1.13256 0.85912 0.98023 0.85780 1.06903 1.33673 0.95578 0.23912 0.41561 0.33447 1.17438 0.81393 0.72527 0.51920 0.85648 0.85651 0.85658 -0.01205 0.03031 -0.02892 1.17431 0.81405 0.72435 0.57962 0.84839 0.87482 0.90412 0.03922 0.04669 0.16310 1.17428 0.81409 0.72434 0.67559 0.86218 0.91081 0.90467 0.06918 0.19931 0.19669 1.17471 0.81370 0.78975 0.41299 0.83544 0.92814 0.66164 0.05722 0.04819 0.16275 1.17427 0.81413 0.72550 0.66100 0.88781 0.87845 0.91255 0.13790 0.11067 0.20649 1.17469 0.81381 0.79312 0.37444 0.84098 0.92321 0.66688 0.05329 0.06996 0.14790 1.17424 0.81427 0.72423 0.71243 0.89809 0.89482 0.91640 0.16779 0.19279 0.22327 1.17426 0.81427 0.72368 0.71802 0.92958 0.92169 0.85232 0.22831 0.23538 0.12789 1.17423 0.81432 0.72408 0.70764 0.92700 0.85550 0.92859 0.20403 0.14045 0.23298 0.51091 0.23742 0.50631 0.25900 0.50862 0.24132 0.50929 0.23455 0.50556 0.26768 0.51018 0.28172 0.50967 0.26371 0.50849 0.25594 0.50870 0.26210 0.50971 0.25974 0.51248 0.25884 0.51014 0.27687 0.50860 0.26800 0.50845 0.25075 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 O O C C C C C C C C C H H H H H H H H H H H H H H -0.179141 -0.180463 0.208300 -0.168673 -0.531139 0.115471 -0.508768 0.141717 -0.718325 -0.725382 -0.708822 0.251663 0.234698 0.250057 0.256151 0.226761 0.208096 0.226616 0.235577 0.229196 0.230543 0.228683 0.212991 0.223403 0.240792 0.00000 -2.14220822e-01 -4.61289744e-03 -6.94778685e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5445 -0.0117 -0.1766 0.5725 -85.7026 -63.1570 -63.9396 -7.1475 4.8638 1.3482 -14.7695 7.7760 6.9935 -7.1475 4.8638 1.3482 -17.4491 -0.5089 4.2107 4.4413 -6.1092 -1.4154 3.6887 -1.3936 -1.2486 -0.2876 -1121.1349 -1018.7800 -277.6347 -39.3104 42.8893 13.2422 0.4086 9.7729 -0.1523 -340.2754 -202.9182 -220.5775 9.2760 5.6501 4.3998 0 -501.1505223 5.345E-9 3.647E-5 -10.9807829,5.7812896,5.1994934,-5.3140059,3.6161393,1.0023548 C01[X(C9H14O2)] -0.2142208 -0.0046129 -0.0694779 @ -0.000019047 -0.000008706 0.000013844 0.000036826 0.000011488 -0.000039491 0.000028153 0.000138006 -0.000053425 0.000088892 -0.000039106 0.000052480 -0.000006334 -0.000019646 0.000003169 -0.000038457 -0.000035815 -0.000021962 -0.000022508 -0.000066378 -0.000043991 0.000010592 0.000048736 0.000018230 -0.000082723 0.000035697 0.000035789 -0.000018376 -0.000109037 0.000083565 -0.000029965 -0.000039192 0.000006660 -0.000008018 0.000049370 -0.000050442 -0.000016438 -0.000020863 0.000017679 -0.000008629 0.000033971 -0.000016618 0.000008397 -0.000019657 0.000001051 -0.000017638 0.000003164 0.000042705 0.000018910 0.000010986 -0.000007973 0.000012649 -0.000008372 0.000003328 0.000010727 -0.000020305 -0.000015335 0.000012324 0.000037964 -0.000007976 -0.000014841 0.000001853 -0.000018037 0.000028980 -0.000011561 -0.000015216 0.000027747 -0.000002847 0.000000399 -0.000001829 0.000013092 0.000018692 0.000000607 0.000017157 -0.000007124 140.0951 AuxInfo=1/0/N:11,9,10,7,5,4,8,6,3,2,1/E:(2,3)/CRV:7.3,8.3,10.1,11.1/rA:25O1O1CCCC3CC3CCCHHHHHHHHHHHHHH/rB:;;;s3;s1s3s4;s4;s2s5s7;s3;s3;s4;s4;s5;s5;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2104 CBGUSER 000030181 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C9H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 140.0951 0 1 AuxInfo=1/0/N:11,9,10,7,5,4,8,6,3,2,1/E:(2,3)/CRV:7.3,8.3,10.1,11.1/rA:25O1O1CCCC3CC3CCCHHHHHHHHHHHHHH/rB:;;;s3;s1s3s4;s4;s2s5s7;s3;s3;s4;s4;s5;s5;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2737.inp" -scrdir="/scratch/" chk=000030181-Freq.chk nprocshared=8 mem=21GB #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 000030181 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 16 16 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 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 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 (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| 0.000235 0.000073 0.025092 0.005170 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.114595e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 647.0093881363 138 320 138 42 42 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 25 25 25 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 0 140.0951 AuxInfo=1/0/N:11,9,10,7,5,4,8,6,3,2,1/E:(2,3)/CRV:7.3,8.3,10.1,11.1/rA:25O1O1CCCC3CC3CCCHHHHHHHHHHHHHH/rB:;;;s3;s1s3s4;s4;s2s5s7;s3;s3;s4;s4;s5;s5;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.338243 0.000000 2.458137 3.604098 0.000000 2.446017 3.602966 2.637826 0.000000 3.568547 2.446750 1.568420 3.031002 0.000000 1.258881 4.118674 1.551796 1.541986 2.538157 0.000000 3.577050 2.445181 3.050724 1.563761 2.575849 2.547806 0.000000 4.115222 1.259273 2.578555 2.571010 1.526565 2.927817 1.527219 0.000000 2.782354 4.901082 1.543784 3.963688 2.545800 2.542601 4.425558 3.914947 0.000000 3.447695 3.783223 1.560209 3.171577 2.552837 2.528004 3.733014 3.131098 2.538297 0.000000 2.804742 4.908936 3.985532 1.539102 4.439328 2.559189 2.568126 3.929227 5.089432 4.568969 0.000000 3.095073 3.616310 2.886998 1.110942 3.410698 2.141789 2.166850 2.841176 4.309323 2.826509 2.168296 0.000000 3.608017 3.099118 2.191266 3.445532 1.110112 2.841703 2.873839 2.149374 2.696948 3.505536 4.627504 4.096636 0.000000 4.499518 2.570351 2.204717 4.022140 1.104187 3.498828 3.508767 2.159042 2.843105 2.738392 5.485919 4.217148 1.790432 0.000000 4.505796 2.568689 4.033320 2.207398 3.507817 3.504815 1.103251 2.159602 5.472666 4.453051 2.853234 2.475871 3.868816 4.305363 0.000000 3.629204 3.095400 3.482464 2.181992 2.881683 2.862441 1.110208 2.151694 4.611140 4.496698 2.747800 3.076037 2.736619 3.873141 1.788696 0.000000 3.879345 5.012619 2.185635 4.800701 2.764340 3.505296 5.055153 4.233181 1.105450 2.797558 6.051423 5.037457 2.979178 2.612751 6.060806 5.287943 0.000000 2.749557 5.259929 2.199591 4.205735 2.823480 2.781208 4.546077 4.188285 1.104069 3.512500 5.142788 4.794335 2.517929 3.263124 5.643679 4.460504 1.795194 0.000000 2.712369 5.757504 2.194555 4.302299 3.517434 2.813339 5.081719 4.754118 1.103329 2.770677 5.263302 4.537027 3.738229 3.836463 6.094422 5.324695 1.794190 1.776539 0.000000 4.356515 4.014219 2.189597 4.191467 2.825058 3.488890 4.517651 3.593873 2.727162 1.105285 5.634965 3.858955 3.777710 2.561107 5.221528 5.245582 2.527844 3.767249 3.034959 0.000000 3.355094 4.806828 2.209496 3.501076 3.524271 2.750716 4.425420 4.095342 2.825768 1.105037 4.670073 3.058769 4.365508 3.785601 5.119813 5.170961 3.217673 3.823480 2.606563 1.787866 0.000000 3.936813 3.213947 2.231643 2.908820 2.778532 2.844465 3.326010 2.780106 3.518421 1.104440 4.327699 2.286552 3.833309 3.002698 3.812259 4.275820 3.788164 4.391266 3.820238 1.781347 1.793443 0.000000 3.898575 5.021134 4.812393 2.185898 5.070571 3.516109 2.797602 4.250960 6.046744 5.232384 1.104906 2.513102 5.316467 6.072581 2.635870 3.053090 6.949779 6.141332 6.269874 6.278898 5.387884 4.779625 0.000000 2.808482 5.287523 4.278643 2.190141 4.601110 2.833081 2.849581 4.226546 5.182884 5.169823 1.104417 3.095376 4.520063 5.698741 3.262893 2.576046 6.179971 4.997793 5.419610 6.187743 5.330297 5.073244 1.794194 0.000000 2.712713 5.752746 4.292400 2.191537 5.069833 2.805833 3.532199 4.752399 5.239101 4.714489 1.102907 2.517323 5.314107 6.081747 3.849492 3.778227 6.253897 5.357867 5.179044 5.815170 4.552357 4.573471 1.793806 1.776303 0.000000 C9H14O2 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 0 140.0951 AuxInfo=1/0/N:11,9,10,7,5,4,8,6,3,2,1/E:(2,3)/CRV:7.3,8.3,10.1,11.1/rA:25O1O1CCCC3CC3CCCHHHHHHHHHHHHHH/rB:;;;s3;s1s3s4;s4;s2s5s7;s3;s3;s4;s4;s5;s5;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.2387704 1.1542274 0.7171286 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= 4465 NPrTT= 22428 LenC2= 4333 LenP2D= 15462. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.78D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 137 137 137 137 137 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -500.843575279665 -500.943214559961 -0.099639280297 -501.020943289216 -0.077728729255 -500.538164553251 0.482778735965 -501.113886756936 -0.575722203685 -501.150353770172 -0.036467013236 -501.150493499142 -0.000139728970 -501.150501970599 -0.000008471456 -501.150507110821 -0.000005140222 -501.150623709095 -0.000116598274 -501.150623884740 -0.000000175645 -501.150623788035 0.000000096705 -501.150623946012 -0.000000157977 -501.150623950477 -0.000000004464 -501.150623950553 -0.000000000077 -501.150623950566 -0.000000000012 -501.150623950561 0.000000000005 -501.150623951 17 4.986374022866e+02 -2.461991687622e+03 8.151942732487e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47419072. IVT= 77896 IEndB= 77896 NGot= 2818572288 MDV= 2772495957 LenX= 2772495957 LenY= 2772476472 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= 9591 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 2818571896 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47348526. 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 5.17D-15 1.28D-09 XBig12= 1.48D+02 6.95D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.17D-15 1.28D-09 XBig12= 6.38D+01 1.71D+00. 75 vectors produced by pass 2 Test12= 5.17D-15 1.28D-09 XBig12= 1.28D-01 3.25D-02. 75 vectors produced by pass 3 Test12= 5.17D-15 1.28D-09 XBig12= 4.97D-05 6.32D-04. 36 vectors produced by pass 4 Test12= 5.17D-15 1.28D-09 XBig12= 2.97D-09 4.48D-06. 4 vectors produced by pass 5 Test12= 5.17D-15 1.28D-09 XBig12= 1.82D-13 3.88D-08. 1 vectors produced by pass 6 Test12= 5.17D-15 1.28D-09 XBig12= 1.34D-16 1.43D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 341 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 102.638 0.449 107.681 -0.546 4.235 80.136 147.064 1.459 205.206 -0.540 21.853 137.487 (Enter /mnt/data/applications/G09/g09/l716.exe) PT693.500S Mon May 1 21:29:34 2017 -18.76756 -18.76607 -9.99968 -9.99554 -9.94088 -9.93183 -9.92069 -9.91845 -9.90455 -9.89319 -9.89106 -0.96351 -0.96025 -0.77790 -0.73766 -0.67622 -0.63729 -0.63102 -0.60297 -0.53802 -0.50334 -0.46774 -0.44144 -0.42821 -0.42400 -0.40618 -0.39538 -0.37832 -0.37510 -0.35624 -0.35263 -0.34600 -0.34458 -0.33395 -0.32900 -0.32538 -0.31478 -0.30875 -0.30168 -0.29717 -0.20766 -0.20604 -0.08624 -0.06852 0.06378 0.07474 0.09308 0.09442 0.10571 0.11213 0.12105 0.12524 0.13298 0.13458 0.15057 0.15923 0.16052 0.16419 0.16821 0.17924 0.18333 0.19633 0.20404 0.20882 0.22195 0.23073 0.23463 0.24923 0.25483 0.26927 0.29351 0.29866 0.30405 0.31873 0.32876 0.34085 0.34804 0.35192 0.35744 0.38152 0.39166 0.40095 0.41765 0.42865 0.43755 0.45921 0.48032 0.49658 0.51090 0.51861 0.52345 0.53032 0.56064 0.58373 0.63489 0.64979 0.68670 0.76150 0.78037 0.80532 0.84638 0.85897 0.88516 0.90144 0.91200 0.92657 0.94356 0.95870 0.98530 1.02904 1.05890 1.06211 1.07833 1.09754 1.10595 1.13612 1.15283 1.15494 1.17512 1.24002 1.25952 1.28060 1.31414 1.34707 1.44643 1.63586 1.68683 22.38188 22.49614 22.57051 22.58643 22.62853 22.62961 22.64393 22.66305 22.68745 41.51744 41.53744 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 O O C C C C C C C C C H H H H H H H H H H H H H H -0.179124 -0.180471 0.208136 -0.168431 -0.531164 0.115268 -0.508833 0.141712 -0.718377 -0.725268 -0.708935 0.251653 0.234743 0.250076 0.256172 0.226826 0.208121 0.226646 0.235597 0.229179 0.230532 0.228683 0.213019 0.223425 0.240814 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O C C C C C C C C C -0.179124 -0.180471 0.208136 0.083222 -0.046345 0.115268 -0.025835 0.141712 -0.048014 -0.036874 -0.031676 0.00000 5.64636968e-02 -2.03782704e-01 7.77207008e-02 1.02637717e+02 4.48968902e-01 1.07681304e+02 -5.46381043e-01 4.23511103e+00 8.01362570e+01 -5.1677 -0.0005 -0.0004 0.0008 16.7899 30.5993 61.4020 82.0823 94.7759 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 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 61.4004 81.8179 94.7109 183.1728 203.2767 209.8777 241.5743 270.6465 281.1068 309.8185 338.1831 344.4940 381.8585 404.0144 477.7816 485.5992 561.0759 572.8158 711.8282 732.0665 809.9938 844.8018 849.2707 904.5610 936.0021 944.4568 959.4771 987.0534 1013.3879 1034.1101 1092.3303 1121.0334 1128.9337 1153.1146 1187.7776 1207.4930 1233.7328 1252.2682 1265.0045 1275.3669 1303.6766 1332.8406 1381.0659 1393.4760 1399.2152 1435.8325 1446.2110 1461.6611 1465.1346 1467.7181 1472.8515 1478.6802 1486.0299 1617.8541 1637.3243 2962.7158 2970.6095 2978.8923 2980.6640 2989.7247 2992.7630 3065.0078 3074.7718 3077.8308 3082.8751 3087.3584 3088.6063 3096.6704 3099.8288 7.3495 2.8224 4.0367 1.3604 1.5239 1.0583 1.3658 2.1811 2.3247 2.7316 4.2900 2.9336 3.1474 2.5320 3.5287 2.8669 3.7285 4.6914 3.3015 3.2016 2.1003 3.5554 2.1487 2.0650 1.9395 1.4240 1.5608 1.7472 1.4962 1.6121 1.4243 2.1586 2.7267 2.1621 2.0545 2.4407 1.9731 2.0957 1.4375 1.3362 1.7649 1.9383 1.1844 1.2047 1.1951 1.0902 1.0820 1.0505 1.0497 1.0464 1.0522 1.0517 1.0620 10.4835 9.4577 1.0772 1.0641 1.0653 1.0358 1.0361 1.0360 1.0979 1.0975 1.0997 1.1007 1.0998 1.1002 1.0992 1.0993 0.0163 0.0111 0.0213 0.0269 0.0371 0.0275 0.0470 0.0941 0.1082 0.1545 0.2891 0.2051 0.2704 0.2435 0.4746 0.3983 0.6915 0.9070 0.9856 1.0109 0.8119 1.4950 0.9131 0.9955 1.0011 0.7484 0.8466 1.0029 0.9053 1.0158 1.0013 1.5983 2.0475 1.6938 1.7077 2.0967 1.7695 1.9363 1.3553 1.2805 1.7673 2.0287 1.3310 1.3783 1.3786 1.3242 1.3333 1.3223 1.3276 1.3281 1.3448 1.3548 1.3817 16.1672 14.9384 5.5711 5.5323 5.5697 5.4220 5.4563 5.4670 6.0766 6.1136 6.1377 6.1635 6.1763 6.1839 6.2105 6.2236 8.3619 1.6631 1.6103 0.3703 0.2934 0.0100 0.0490 0.1834 0.3001 0.1636 12.4296 0.8808 0.5885 1.5422 3.8890 5.7509 0.9986 0.1613 0.7559 1.5512 0.7922 7.7498 3.6888 10.9387 3.6308 1.6439 0.4555 25.0294 12.5238 1.3858 2.5912 3.7661 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