Gaussian 09 GINC-KIMIK2076 CBGUSER 000229808 EM64L-G09RevD.01 5-Jan-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 196.07069999999993 0 1 AuxInfo=1/0/N:14,12,11,9,8,13,10,5,3,2,7,4,6,1/CRV:6.3,11.1/rA:26OOOOOOO1CCCCCC3CHHHHHHHHHHHH/rB:;;;;;;s2;s3s8;s1s4s8;s5s9;s1s11;s6s7s10;s6;s8;s9;s11;s12;s12;s2;s3;s4;s5;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5730.inp" -scrdir="/scratch/" chk=000229808.chk nprocshared=4 mem=3GB #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 000229808 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 16 16 16 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 3 3 4 4 5 5 6 6 7 8 8 8 9 9 10 11 11 12 12 14 14 14 10 12 8 20 9 21 10 22 11 23 13 14 13 9 10 15 11 16 13 12 17 18 19 24 25 26 1.4278 1.4471 1.4152 0.9983 1.4344 0.985 1.4039 0.9932 1.4247 0.9871 1.3586 1.4588 1.2088 1.5489 1.5566 1.1275 1.5477 1.1165 1.5545 1.5309 1.1218 1.1079 1.1038 1.0951 1.0947 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 8 9 10 11 13 2 2 2 9 9 10 3 3 3 8 8 11 1 1 1 4 4 8 5 5 5 9 9 12 1 1 1 11 11 18 6 6 7 6 6 6 24 24 25 1 2 3 4 5 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 12 20 21 22 23 14 9 10 15 10 15 15 8 11 16 11 16 16 4 8 13 8 13 13 9 12 17 12 17 17 11 18 19 18 19 19 7 10 10 24 25 26 25 26 26 114.7689 112.0564 110.2517 111.2724 110.6512 116.999 109.368 111.4389 102.6155 114.4316 110.3426 107.988 107.37 103.0921 109.2983 116.405 110.4228 109.8173 107.5511 116.0998 102.2957 105.329 111.6994 113.8713 109.0194 110.4286 103.1189 112.2501 109.4279 112.1797 108.596 101.8294 109.8967 112.4102 113.1249 110.3647 124.4335 109.0751 126.4905 110.0843 108.6465 102.2957 111.1552 112.1191 112.1384 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 10 10 10 20 20 20 21 21 21 22 22 22 23 23 23 14 14 13 13 13 2 2 2 10 10 10 15 15 15 2 2 2 9 9 9 15 15 15 3 3 3 8 8 8 16 16 16 1 1 4 4 8 8 5 5 5 9 9 9 17 17 17 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 12 12 12 8 8 8 9 9 9 10 10 10 11 11 11 13 13 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 4 8 13 11 18 19 9 10 15 8 11 16 1 8 13 9 12 17 7 10 24 25 26 3 11 16 3 11 16 3 11 16 1 4 13 1 4 13 1 4 13 5 12 17 5 12 17 5 12 17 6 7 6 7 6 7 1 18 19 1 18 19 1 18 19 -85.9607 31.6652 156.2754 -68.1614 173.0596 56.0641 64.6434 -62.8771 -178.2094 -65.9392 170.6153 53.8572 -52.1914 -176.603 59.2932 -74.7512 49.0137 169.0434 -1.1854 178.5025 50.1269 -71.8063 169.4687 89.9973 -155.1493 -29.0792 -144.1833 -29.3299 96.7402 -22.1655 92.6879 -141.242 142.0104 -99.1426 23.5782 17.2801 136.127 -101.1521 -106.0147 12.8322 135.5531 -125.0321 112.2896 -12.9366 117.7304 -4.9479 -130.1741 -8.6426 -131.3208 103.453 81.883 -98.4372 -32.8827 146.7971 -152.0423 27.6376 -69.8638 42.0189 167.8513 52.0146 163.8972 -70.2704 175.7173 -72.4 53.4324 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 146 156 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 26 26 26 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= 5886 NPrTT= 30220 LenC2= 5528 LenP2D= 18923. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 2.05D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00053 0.00338 0.00512 0.00676 0.01028 0.01149 0.01221 0.01492 0.01731 0.02245 0.02997 0.03496 0.04239 0.04470 0.04861 0.04916 0.05352 0.05580 0.06068 0.06078 0.06702 0.07072 0.07332 0.07641 0.10223 0.10582 0.10675 0.11450 0.11722 0.12674 0.13654 0.15433 0.15963 0.15982 0.16032 0.16126 0.16352 0.16757 0.16796 0.18294 0.18336 0.20458 0.21475 0.24391 0.25170 0.25245 0.26396 0.27209 0.27498 0.29565 0.30956 0.31039 0.31512 0.31974 0.32922 0.33280 0.34160 0.34237 0.34269 0.35480 0.37395 0.37747 0.40653 0.41822 0.43072 0.44887 0.47955 0.48883 0.49972 0.50482 0.53491 0.93349 RFO step: Lambda=-1.22936847D-07. 1 2 3 0.00122477 0.00000204 0.00000000 0.00000887 0.00000865 0.00000865 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 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 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 2.79712 2.81658 2.77135 1.88693 2.76188 1.88050 2.71997 1.87896 2.77751 1.87533 2.60175 2.81172 2.37273 2.93042 2.94424 2.08475 2.93008 2.10384 2.91724 2.90746 2.08248 2.07988 2.09168 2.08220 2.08277 2.07459 1.93677 1.87860 1.86549 1.88994 1.88919 2.03610 1.90400 1.99176 1.81504 1.96179 1.91400 1.87028 1.88962 1.88456 1.92769 1.97801 1.88498 1.89922 1.93341 1.94355 1.78159 1.86668 1.96059 1.97921 1.95424 1.93756 1.81999 1.92029 1.89442 1.93495 1.90623 1.83608 1.90705 1.93173 1.96178 1.91660 2.16735 1.92821 2.18762 1.91425 1.91469 1.82756 1.91591 1.94412 1.94542 -1.43263 0.64249 2.75986 -1.29422 2.91494 0.85821 1.23536 -0.97497 -3.00662 -0.78815 -2.93604 1.27239 -1.12369 3.03850 0.85622 -1.11408 1.03969 3.12425 0.02349 -3.11507 1.03105 -1.07460 3.11894 1.02093 3.11110 -1.06668 -3.03491 -0.94473 1.16068 -0.95640 1.13377 -3.04401 2.60931 -1.55929 0.61166 0.42937 2.54395 -1.56829 -1.67453 0.44005 2.61100 -1.69422 2.42548 0.30541 2.49590 0.33242 -1.78765 0.39857 -1.76491 2.39820 1.37512 -1.76339 -0.69640 2.44826 -2.81552 0.32915 -1.44833 0.56515 2.71527 0.72480 2.73828 -1.39479 2.82050 -1.44921 0.70091 -0.00004 -0.00007 0.00006 -0.00002 0.00001 0.00002 -0.00005 0.00000 0.00002 -0.00001 0.00006 0.00000 -0.00007 0.00001 0.00003 -0.00001 0.00003 0.00000 0.00007 -0.00004 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00003 0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00003 0.00000 0.00001 0.00000 -0.00003 0.00003 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00003 -0.00001 -0.00002 -0.00003 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00003 0.00002 -0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00005 -0.00002 -0.00005 0.00001 0.00000 -0.00017 -0.00007 -0.00001 0.00003 0.00001 0.00002 -0.00014 -0.00001 0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00015 0.00000 -0.00015 0.00003 -0.00010 -0.00003 0.00003 0.00009 -0.00005 -0.00008 0.00000 0.00001 0.00005 0.00009 -0.00016 -0.00020 0.00009 0.00012 0.00002 -0.00004 -0.00004 0.00005 0.00004 -0.00004 0.00008 0.00002 0.00002 -0.00009 0.00005 -0.00008 -0.00002 -0.00001 0.00002 -0.00016 0.00009 0.00007 0.00005 -0.00005 0.00000 -0.00005 -0.00001 -0.00005 0.00004 0.00002 0.00005 -0.00006 -0.00001 -0.00010 -0.00007 0.00014 0.00004 -0.00085 -0.00083 -0.00086 0.00016 0.00031 0.00020 -0.00095 -0.00094 -0.00096 0.00034 0.00029 0.00022 -0.00007 0.00017 0.00078 0.00077 0.00074 -0.00055 -0.00052 -0.00044 -0.00047 -0.00044 -0.00036 -0.00052 -0.00049 -0.00040 0.00028 0.00032 0.00038 0.00023 0.00027 0.00033 0.00028 0.00031 0.00038 0.00036 0.00035 0.00046 0.00036 0.00034 0.00046 0.00029 0.00028 0.00040 -0.00041 -0.00017 -0.00044 -0.00019 -0.00051 -0.00026 -0.00013 -0.00025 -0.00020 -0.00008 -0.00019 -0.00015 -0.00012 -0.00024 -0.00019 -0.00022 -0.00024 0.00005 -0.00003 0.00002 0.00004 -0.00008 -0.00002 -0.00003 -0.00003 0.00007 0.00004 -0.00010 0.00018 0.00017 -0.00001 0.00003 0.00003 0.00024 0.00002 -0.00001 0.00003 -0.00001 0.00001 -0.00001 0.00001 -0.00007 0.00003 0.00005 -0.00004 0.00010 0.00005 0.00014 -0.00019 0.00000 -0.00012 0.00009 0.00010 0.00026 -0.00006 -0.00009 0.00000 -0.00019 0.00006 -0.00001 0.00013 -0.00017 0.00005 0.00004 -0.00005 0.00018 0.00014 -0.00010 -0.00002 -0.00014 -0.00008 0.00009 0.00014 0.00001 -0.00012 -0.00009 -0.00001 0.00000 -0.00008 0.00007 -0.00007 0.00009 0.00012 -0.00002 -0.00012 0.00001 0.00015 0.00030 0.00020 -0.00010 -0.00008 -0.00015 -0.00075 -0.00057 -0.00059 0.00113 0.00100 0.00101 -0.00026 -0.00044 -0.00045 0.00172 0.00193 0.00185 0.00015 0.00036 0.00289 0.00289 0.00277 0.00027 0.00039 0.00034 0.00005 0.00016 0.00011 0.00015 0.00027 0.00022 -0.00040 -0.00030 -0.00024 -0.00035 -0.00024 -0.00018 -0.00045 -0.00034 -0.00028 0.00079 0.00049 0.00068 0.00049 0.00019 0.00038 0.00068 0.00038 0.00057 0.00042 0.00063 0.00050 0.00072 0.00044 0.00066 -0.00045 -0.00030 -0.00047 -0.00014 0.00002 -0.00015 -0.00037 -0.00021 -0.00038 -0.00024 -0.00022 0.00007 -0.00006 0.00001 0.00004 -0.00006 -0.00002 0.00002 -0.00005 0.00002 0.00005 -0.00009 0.00001 0.00010 -0.00003 0.00007 0.00004 0.00026 -0.00011 -0.00003 0.00005 -0.00002 0.00002 0.00000 0.00000 -0.00021 0.00004 -0.00010 -0.00001 0.00000 0.00002 0.00017 -0.00011 -0.00005 -0.00019 0.00009 0.00010 0.00030 0.00002 -0.00024 -0.00016 -0.00011 0.00018 0.00001 0.00010 -0.00021 0.00010 0.00009 -0.00009 0.00024 0.00015 -0.00007 -0.00006 -0.00010 -0.00017 0.00010 0.00013 0.00002 -0.00030 0.00001 0.00007 0.00005 -0.00012 0.00007 -0.00012 0.00007 0.00006 0.00003 -0.00010 0.00006 0.00009 0.00029 0.00010 -0.00019 0.00005 -0.00011 -0.00160 -0.00140 -0.00145 0.00130 0.00130 0.00121 -0.00120 -0.00139 -0.00140 0.00204 0.00224 0.00208 0.00007 0.00053 0.00366 0.00366 0.00351 -0.00028 -0.00014 -0.00010 -0.00043 -0.00030 -0.00025 -0.00036 -0.00022 -0.00018 -0.00012 0.00002 0.00014 -0.00010 0.00003 0.00015 -0.00017 -0.00003 0.00009 0.00115 0.00084 0.00114 0.00086 0.00054 0.00085 0.00097 0.00066 0.00096 0.00000 0.00046 0.00007 0.00053 -0.00006 0.00040 -0.00058 -0.00054 -0.00068 -0.00022 -0.00018 -0.00031 -0.00048 -0.00044 -0.00058 2.79688 2.81637 2.77142 1.88687 2.76190 1.88053 2.71991 1.87894 2.77753 1.87527 2.60177 2.81177 2.37264 2.93043 2.94434 2.08472 2.93015 2.10388 2.91750 2.90736 2.08245 2.07993 2.09167 2.08222 2.08276 2.07459 1.93656 1.87863 1.86539 1.88993 1.88920 2.03612 1.90416 1.99165 1.81500 1.96160 1.91409 1.87038 1.88992 1.88459 1.92745 1.97785 1.88487 1.89939 1.93342 1.94365 1.78138 1.86678 1.96067 1.97911 1.95448 1.93771 1.81992 1.92023 1.89432 1.93478 1.90633 1.83621 1.90707 1.93143 1.96179 1.91666 2.16740 1.92809 2.18769 1.91413 1.91477 1.82762 1.91594 1.94401 1.94548 -1.43254 0.64278 2.75995 -1.29441 2.91499 0.85810 1.23377 -0.97637 -3.00807 -0.78685 -2.93474 1.27360 -1.12489 3.03711 0.85481 -1.11205 1.04193 3.12633 0.02356 -3.11455 1.03471 -1.07094 3.12245 1.02065 3.11096 -1.06677 -3.03534 -0.94503 1.16043 -0.95677 1.13355 -3.04418 2.60919 -1.55927 0.61180 0.42926 2.54398 -1.56813 -1.67470 0.44002 2.61109 -1.69307 2.42632 0.30655 2.49676 0.33296 -1.78681 0.39954 -1.76425 2.39916 1.37512 -1.76293 -0.69634 2.44879 -2.81558 0.32955 -1.44891 0.56461 2.71460 0.72458 2.73810 -1.39509 2.82002 -1.44965 0.70034 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000019 0.006665 0.001225 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.787864e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 2 3 3 4 4 5 5 6 6 7 8 8 8 9 9 10 11 11 12 12 14 14 14 10 12 8 20 9 21 10 22 11 23 13 14 13 9 10 15 11 16 13 12 17 18 19 24 25 26 1.4802 1.4905 1.4665 0.9985 1.4615 0.9951 1.4393 0.9943 1.4698 0.9924 1.3768 1.4879 1.2556 1.5507 1.558 1.1032 1.5505 1.1133 1.5437 1.5386 1.102 1.1006 1.1069 1.1019 1.1022 1.0978 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 10 8 9 10 11 13 2 2 2 9 9 10 3 3 3 8 8 11 1 1 1 4 4 8 5 5 5 9 9 12 1 1 1 11 11 18 6 6 7 6 6 6 24 24 25 1 2 3 4 5 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 12 20 21 22 23 14 9 10 15 10 15 15 8 11 16 11 16 16 4 8 13 8 13 13 9 12 17 12 17 17 11 18 19 18 19 19 7 10 10 24 25 26 25 26 26 110.9688 107.6357 106.8845 108.2855 108.2428 116.66 109.091 114.1196 103.9942 112.4022 109.6643 107.159 108.2673 107.9775 110.4487 113.3316 108.0012 108.8171 110.7764 111.3573 102.0774 106.9527 112.3333 113.4002 111.9697 111.0142 104.278 110.0246 108.5422 110.8644 109.2191 105.1995 109.2661 110.6798 112.4019 109.8128 124.1801 110.4783 125.3414 109.6787 109.7038 104.7113 109.7736 111.3898 111.4643 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 10 10 10 20 20 20 21 21 21 22 22 22 23 23 23 14 14 13 13 13 2 2 2 10 10 10 15 15 15 2 2 2 9 9 9 15 15 15 3 3 3 8 8 8 16 16 16 1 1 4 4 8 8 5 5 5 9 9 9 17 17 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 10 10 10 12 12 12 8 8 8 9 9 9 10 10 10 11 11 11 13 13 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 4 8 13 11 18 19 9 10 15 8 11 16 1 8 13 9 12 17 7 10 24 25 26 3 11 16 3 11 16 3 11 16 1 4 13 1 4 13 1 4 13 5 12 17 5 12 17 5 12 17 6 7 6 7 6 7 1 18 19 1 18 19 1 18 -82.0834 36.812 158.1281 -74.1532 167.0138 49.1719 70.7811 -55.8617 -172.2669 -45.1578 -168.2226 72.9025 -64.3825 174.0935 49.0576 -63.8323 59.57 179.0063 1.3456 -178.4806 59.0745 -61.5701 178.7021 58.4947 178.2529 -61.1161 -173.8873 -54.1291 66.5019 -54.7979 64.9603 -174.4087 149.5027 -89.3408 35.0455 24.601 145.7576 -89.8562 -95.9437 25.2128 149.599 -97.0719 138.97 17.4985 143.0046 19.0465 -102.425 22.8365 -101.1217 137.4069 78.7888 -101.0349 -39.901 140.2752 -161.3173 18.859 -82.9831 32.3808 155.5736 41.5279 156.8918 -79.9154 161.6027 -83.0334 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 196.07069999999993 AuxInfo=1/0/N:14,12,11,9,8,13,10,5,3,2,7,4,6,1/CRV:6.3,11.1/rA:26OOOOOOO1CCCCCC3CHHHHHHHHHHHH/rB:;;;;;;s2;s3s8;s1s4s8;s5s9;s1s11;s6s7s10;s6;s8;s9;s11;s12;s12;s2;s3;s4;s5;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.652736 0.000000 4.036853 3.105092 0.000000 2.284401 3.180117 4.415466 0.000000 2.932711 4.466369 3.374535 4.882224 0.000000 2.896721 3.923839 6.024738 2.622088 5.339473 0.000000 3.151417 2.704312 4.993793 3.544670 4.333881 2.272500 0.000000 2.533236 1.415174 2.404834 2.355710 3.573790 3.716542 2.991436 0.000000 2.857015 2.419861 1.434403 3.629231 2.421183 4.794144 3.686331 1.548914 0.000000 1.427817 2.456851 3.728096 1.403885 3.693883 2.375464 2.472337 1.556616 2.610872 0.000000 2.418759 3.793147 2.336358 3.934307 1.424668 5.055021 4.332958 2.631847 1.547683 2.967302 0.000000 1.447072 4.168807 3.387426 3.051118 2.428103 4.318822 4.332092 2.818919 2.555992 2.421559 1.530855 0.000000 2.323892 2.762154 4.852439 2.449726 4.302877 1.358642 1.208761 2.607299 3.573948 1.554502 4.030958 3.644341 0.000000 4.207449 4.867370 7.251831 4.037889 6.351762 1.458830 2.721417 4.950956 5.970819 3.749866 6.283877 5.652568 2.402847 0.000000 3.157315 1.992720 2.433878 2.309046 4.366673 4.317957 3.973646 1.127491 2.210107 2.185927 3.176326 3.189879 3.430433 5.620466 0.000000 3.443276 2.496650 2.088721 4.384146 2.415470 5.026558 3.442528 2.202893 1.116537 3.181200 2.194007 3.369814 3.699803 6.003749 3.060846 0.000000 3.411385 4.573816 2.287655 4.750513 2.003370 6.128903 5.422256 3.427464 2.192856 3.958909 1.121761 2.213240 5.124138 7.389455 3.716859 2.833104 0.000000 1.994677 5.199514 4.331173 3.855022 2.608556 4.784866 4.972021 3.890694 3.516796 3.288077 2.205469 1.107889 4.291658 6.024334 4.289655 4.192633 2.670832 0.000000 2.097550 4.339416 3.396990 2.800006 3.394479 4.671534 4.948151 2.927186 2.933462 2.667699 2.211175 1.103841 4.118975 6.095154 2.886047 3.944124 2.560256 1.815773 0.000000 3.741694 0.998322 3.605823 3.688285 4.299079 3.770591 2.042226 2.015051 2.672181 2.701489 3.946579 4.416745 2.514418 4.504486 2.871995 2.363491 4.825046 5.345746 4.808801 0.000000 4.702901 2.880312 0.984959 4.782706 4.132981 6.318941 5.117971 2.633038 2.001435 4.137925 3.224058 4.249668 5.108050 7.465624 2.585934 2.326784 3.249515 5.239409 4.232611 3.420338 0.000000 2.445839 4.048194 5.300121 0.993169 5.314564 2.332908 3.853252 3.258516 4.427902 1.992231 4.498458 3.371986 2.654854 3.697086 3.293173 5.142685 5.338757 3.937963 3.171176 4.427024 5.730249 0.000000 2.546701 4.324762 3.951259 4.620516 0.987115 4.625685 3.629835 3.543573 2.732894 3.345768 1.999006 2.548697 3.649557 5.523067 4.477384 2.605072 2.852814 2.676861 3.619521 4.008165 4.623597 4.944756 0.000000 4.332011 5.126964 7.370134 4.679302 6.056788 2.103457 2.589024 5.223681 6.006137 4.089731 6.234869 5.750329 2.633922 1.095065 6.051947 5.876881 7.354346 6.025307 6.368013 4.581077 7.610406 4.405102 5.149084 0.000000 4.877616 4.729157 7.437403 4.342720 6.937006 2.085096 2.867380 5.097743 6.239150 4.131468 6.792280 6.289529 2.764197 1.094660 5.703760 6.214409 7.888284 6.798399 6.659018 4.367483 7.510048 4.151348 6.155216 1.806287 0.000000 4.666460 5.768553 8.021109 4.397237 7.032354 2.002408 3.752425 5.709259 6.761293 4.365995 6.925891 6.092459 3.239041 1.095735 6.273557 6.901059 8.006167 6.344679 6.457666 5.501221 8.297397 3.826209 6.204965 1.817528 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.83422 -18.79391 -18.79264 -18.77902 -18.76423 -18.76289 -18.75802 -10.05296 -10.03142 -9.96925 -9.96580 -9.95856 -9.95680 -9.95586 -1.06453 -1.01404 -0.98354 -0.95954 -0.95323 -0.93698 -0.93353 -0.72219 -0.70999 -0.68647 -0.61863 -0.61017 -0.54986 -0.53223 -0.51876 -0.49525 -0.48968 -0.47234 -0.45302 -0.44495 -0.44164 -0.42831 -0.41971 -0.39143 -0.38703 -0.38171 -0.37492 -0.36296 -0.33836 -0.32747 -0.31317 -0.30500 -0.29307 -0.28779 -0.27626 -0.27123 -0.25119 -0.24714 -0.23997 -0.22258 -0.20974 -0.06868 0.01912 0.03109 0.04703 0.05445 0.06466 0.08085 0.08813 0.09363 0.09821 0.12147 0.12943 0.13661 0.14920 0.15126 0.15766 0.16014 0.17099 0.18269 0.19742 0.20744 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142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 1.13232 0.85934 0.94084 0.89736 1.07557 1.14903 1.22033 0.25101 0.32383 0.39711 1.13226 0.85954 0.93975 0.90110 1.29069 1.16349 1.01783 0.47932 0.39021 0.24995 1.13231 0.85949 0.94443 0.90630 1.15241 1.11299 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0.16058 0.48820 0.15505 0.47419 0.15199 0.48666 0.17038 0.51145 0.23926 0.51305 0.23904 0.51392 0.24582 -3.7403 0.9216 -0.7632 3.9270 -75.4872 -89.3467 -78.3488 -7.3992 0.4236 -1.4305 5.5737 -8.2858 2.7121 -7.3992 0.4236 -1.4305 -135.8545 34.1208 -16.0520 -17.7446 -1.3076 -1.4110 -0.2932 7.0057 -2.0352 -11.6998 -1990.3816 -638.0098 -534.2640 -51.3138 15.7308 -39.7353 59.5456 57.0845 46.0923 -476.7622 -410.6355 -207.0881 -19.8944 18.0042 11.3981 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.07069999999993 AuxInfo=1/0/N:14,12,11,9,8,13,10,5,3,2,7,4,6,1/CRV:6.3,11.1/rA:26OOOOOOO1CCCCCC3CHHHHHHHHHHHH/rB:;;;;;;s2;s3s8;s1s4s8;s5s9;s1s11;s6s7s10;s6;s8;s9;s11;s12;s12;s2;s3;s4;s5;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.760593 0.000000 4.161092 2.833570 0.000000 2.402932 3.207127 4.758632 0.000000 3.150551 4.895710 3.281344 5.190447 0.000000 2.912961 4.107875 5.989666 2.723672 5.714380 0.000000 3.219714 2.792651 4.568381 3.585318 4.868574 2.326886 0.000000 2.509595 1.466534 2.441631 2.409754 3.788745 3.767476 2.943975 0.000000 2.754542 2.458261 1.461525 3.716543 2.503924 4.678783 3.458380 1.550709 0.000000 1.480174 2.538812 3.840589 1.439345 4.044237 2.401209 2.490394 1.558023 2.583344 0.000000 2.469499 3.858146 2.437021 4.027999 1.469793 5.133603 4.435991 2.591025 1.550533 3.050940 0.000000 1.490470 4.185452 3.667045 3.098918 2.479783 4.363478 4.411792 2.733167 2.530830 2.447735 1.538564 0.000000 2.351645 2.892908 4.685738 2.478609 4.746774 1.376785 1.255597 2.592489 3.417849 1.543736 4.113424 3.684393 0.000000 4.222425 5.080642 7.086723 4.169720 6.735804 1.487897 2.765279 5.010857 5.806833 3.792590 6.355969 5.707185 2.438790 0.000000 3.030040 2.037220 2.647230 2.384387 4.279020 4.442465 3.968296 1.103203 2.184747 2.158396 2.878498 2.872734 3.453619 5.784538 0.000000 2.953085 2.694811 2.124251 4.205807 2.523879 4.484930 2.887589 2.170530 1.113306 2.858764 2.181096 3.118361 3.179302 5.391202 3.086182 0.000000 3.414097 4.375710 2.405393 4.642274 2.042945 6.107202 5.413932 3.175719 2.169169 3.883169 1.102000 2.188450 5.085583 7.383216 3.128650 2.988491 0.000000 2.071973 5.255830 4.557740 3.915984 2.565189 4.897481 5.160296 3.817304 3.461889 3.351062 2.185081 1.100626 4.414712 6.160350 3.958443 3.901189 2.691578 0.000000 2.129638 4.218562 3.872431 2.751908 3.416716 4.666205 4.928267 2.778755 2.975590 2.608405 2.211417 1.106870 4.072982 6.111306 2.494038 3.798118 2.456202 1.806208 0.000000 3.817453 0.998521 3.268780 3.589440 4.930504 3.764086 2.017778 2.008747 2.704845 2.682601 4.135172 4.490018 2.499070 4.513122 2.866143 2.517187 4.819461 5.488325 4.730075 0.000000 4.608219 2.311909 0.995116 4.828350 4.150092 5.986658 4.403179 2.469836 1.992774 3.979351 3.286395 4.352014 4.654343 7.000753 2.702899 2.447101 3.351803 5.325672 4.476351 2.771528 0.000000 2.618886 4.022405 5.645530 0.994304 5.682776 2.291477 3.799991 3.282701 4.490678 1.989574 4.669211 3.546601 2.574755 3.686006 3.367313 4.844817 5.363174 4.160516 3.297109 4.242530 5.740339 0.000000 2.835255 4.856506 3.751435 5.059329 0.992380 5.113784 4.279464 3.827055 2.707903 3.803391 2.014526 2.649327 4.217961 6.001583 4.511642 2.384563 2.872858 2.698930 3.716020 4.711717 4.484595 5.429014 0.000000 4.300334 5.399513 7.100727 4.803138 6.420153 2.128864 2.744414 5.276759 5.793127 4.134689 6.280119 5.768457 2.722545 1.101851 6.170486 5.204665 7.357642 6.124036 6.353118 4.714390 7.080063 4.398790 5.586166 0.000000 4.883644 4.903762 7.192398 4.496386 7.290969 2.129409 2.761996 5.150814 6.047904 4.161978 6.828630 6.325959 2.740752 1.102152 5.922932 5.611833 7.821125 6.911187 6.664216 4.274527 6.953717 4.145154 6.598081 1.802913 0.000000 4.770750 5.978654 7.988506 4.568383 7.471558 2.061233 3.824425 5.810326 6.672225 4.458313 7.077668 6.239798 3.307462 1.097823 6.476353 6.337430 8.086676 6.584467 6.569272 5.499959 7.941615 3.879411 6.740367 1.817039 1.818093 0.000000 1.0532938 0.4864578 0.4361496 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= 161 161 161 161 161 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5886 NPrTT= 30220 LenC2= 5511 LenP2D= 18788. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 2.16D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 161 161 161 161 161 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -799.217334129379 -799.314439106463 -0.097104977084 -799.446025243031 -0.131586136569 -798.728433051732 0.717592191300 -799.437607889774 -0.709174838042 -799.520871016626 -0.083263126852 -799.521535603992 -0.000664587365 -799.521735745060 -0.000200141068 -799.521743194640 -0.000007449580 -799.521747009751 -0.000003815111 -799.521717811168 0.000029198582 -799.521718269844 -0.000000458676 -799.521718125577 0.000000144267 -799.521718340975 -0.000000215398 -799.521718352856 -0.000000011881 -799.521718353346 -0.000000000490 -799.521718353379 -0.000000000033 -799.521718353395 -0.000000000016 -799.521718353 18 7.969185832933e+02 -3.978365048550e+03 1.332113725613e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 402653184 MDV= 311014712 LenX= 311014712 LenY= 310987375 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.47153235e+00 3.62586726e-01 -3.00276958e-01 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 8 8 8 8 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.008698180 0.027394837 0.005649812 -0.009230039 -0.017946449 0.032422379 0.023529354 -0.015627959 0.002819149 -0.007675649 -0.027497108 -0.018792443 0.002445501 0.031895860 0.010109281 -0.000842456 -0.003188562 -0.014157434 0.005943975 0.020858525 0.066381994 0.002684301 0.003640465 -0.009127330 0.001870451 -0.001748705 -0.010510453 -0.008943740 -0.004877659 0.004410038 0.009856951 -0.004978123 -0.008310227 0.010610422 0.002404567 -0.011450430 0.010700486 -0.020953112 -0.053583009 -0.006043402 0.001896594 -0.005847725 -0.000764437 0.018126213 0.000749124 -0.005265521 0.002652067 -0.006112653 -0.013216340 -0.005641805 0.001933206 0.007958137 -0.004230530 0.001347222 0.002694613 -0.002181414 -0.000672174 0.000282959 -0.001354690 -0.005506825 -0.001246729 -0.004549087 0.002927735 -0.000619817 0.001732848 0.004972098 -0.004177612 -0.000027611 -0.000322555 -0.001522477 0.003637095 0.003398333 -0.004162862 -0.001296255 0.004325553 -0.006167889 0.001859998 0.002947336 0.066381994 0.014196028 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -799.543853133747 -799.543868336440 -0.000015202693 -799.543867424775 0.000000911665 -799.543868706408 -0.000001281634 -799.543868728805 -0.000000022396 -799.543868745561 -0.000000016756 -799.543868746044 -0.000000000483 -799.543868746041 0.000000000003 -799.543868746049 -0.000000000007 -799.543868746 9 7.961341092986e+02 -3.946561434403e+03 1.316543716310e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 402653184 MDV= 311014712 LenX= 311014712 LenY= 310987375 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= 13530 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.849530 -18.803955 -18.798432 -18.794393 -18.776557 -18.762288 -18.758868 -10.067592 -10.044411 -9.980387 -9.974043 -9.962450 -9.961379 -9.959581 -1.054494 -0.997837 -0.975653 -0.952123 -0.944134 -0.929274 -0.920988 -0.725332 -0.719797 -0.688815 -0.616180 -0.611842 -0.554106 -0.531861 -0.518855 -0.489756 -0.481259 -0.462457 -0.455393 -0.448319 -0.441768 -0.422160 -0.418391 -0.400890 -0.388564 -0.382511 -0.374543 -0.355740 -0.345484 -0.336300 -0.325737 -0.310018 -0.296936 -0.296377 -0.278477 -0.275385 -0.259266 -0.256866 -0.242816 -0.221594 -0.217197 -0.092213 -0.001377 0.026203 0.042692 0.051719 0.059677 0.066248 0.071768 0.087037 0.099241 0.110744 0.120821 0.125168 0.132985 0.144264 0.145302 0.150571 0.163451 0.173092 0.175805 0.189293 0.202267 0.205490 0.213776 0.222888 0.240378 0.251296 0.259885 0.271667 0.300174 0.306249 0.317703 0.325007 0.340575 0.361179 0.369568 0.376381 0.388478 0.393967 0.415325 0.423328 0.437639 0.455837 0.469161 0.475598 0.493511 0.527310 0.538883 0.589876 0.601590 0.625392 0.636998 0.651508 0.668627 0.706040 0.726433 0.736635 0.766269 0.777982 0.783417 0.811359 0.831357 0.841736 0.859065 0.865389 0.890379 0.913995 0.919317 0.938225 0.944110 0.962771 0.971304 0.987729 1.008817 1.027891 1.041812 1.056120 1.061468 1.098261 1.101530 1.108740 1.127482 1.169695 1.211375 1.240942 1.263383 1.336859 1.436802 1.601588 1.651434 1.680018 1.699412 1.768667 1.796907 1.846378 22.343307 22.428347 22.473060 22.550055 22.566555 22.618730 22.646767 41.455079 41.475934 41.499978 41.505807 41.536855 41.545845 41.565728 29.115744 29.116905 29.116746 29.116376 29.117830 29.118350 29.118055 15.955720 15.959727 15.958410 15.957437 15.958728 15.958866 15.957316 2.456154 2.392148 2.757423 2.488293 2.546042 2.663166 2.660166 1.858453 1.786539 1.715628 1.762765 1.648185 1.780784 1.656913 1.745344 1.631737 1.582009 1.463218 1.917726 1.578874 1.786956 1.750919 1.468072 1.504356 1.490757 1.663711 1.731372 1.731260 2.079836 2.049841 2.083348 2.153970 2.290483 2.268964 2.252584 2.294327 2.397025 2.468690 2.351470 2.336304 2.295033 2.434616 2.061985 2.003315 1.879654 2.013533 1.704565 1.649047 1.922718 1.646207 1.712677 1.985877 1.915042 2.207707 2.200294 1.393293 1.261786 1.459610 1.546199 1.730502 2.294835 2.533425 2.116467 1.558761 2.091919 1.497186 1.696584 2.195594 2.114876 2.329858 1.719208 1.860806 1.833236 1.965651 1.954335 1.531361 2.078509 1.867666 2.079705 2.405870 1.731232 2.196489 2.185063 2.304086 2.184845 2.094098 2.036608 2.044320 1.943293 2.465158 2.626004 2.446757 2.368922 2.534109 2.475924 2.676861 2.582985 2.738678 2.620849 2.746775 2.806080 2.927091 2.674135 2.857821 2.967112 3.004847 2.857902 2.937406 2.967095 2.776381 2.987646 2.782691 2.662397 2.946751 2.786751 2.553302 2.800871 2.932897 2.685918 2.694150 2.822691 2.771731 2.776098 3.029504 2.923483 3.132643 3.276967 3.276919 3.390537 4.918364 4.636842 4.953304 5.258262 5.147592 5.189846 5.306772 57.413937 57.412608 57.390800 57.401762 57.396827 57.386869 57.380546 105.850889 105.854021 105.848949 105.841882 105.840655 105.846595 105.841420 7.961341092986D+02 PT2548.400S Fri Jan 5 03:53:19 2018 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 O O O O O O O C C C C C C C H H H H H H H H H H H H -0.246739 -0.424117 -0.441594 -0.412451 -0.421121 -0.252354 -0.223246 -0.230837 -0.129864 0.091405 -0.108577 -0.408263 0.227023 -0.493871 0.303604 0.242662 0.269148 0.256081 0.223977 0.368149 0.356754 0.373815 0.342954 0.249289 0.247913 0.240260 0.00000 -18.76229 -18.75887 -10.06759 -10.04441 -9.98039 -9.97404 -9.96245 -9.96138 -9.95958 -1.05449 -0.99784 -0.97565 -0.95212 -0.94413 -0.92927 -0.92099 -0.72533 -0.71980 -0.68881 -0.61618 -0.61184 -0.55411 -0.53186 -0.51886 -0.48976 -0.48126 -0.46246 -0.45539 -0.44832 -0.44177 -0.42216 -0.41839 -0.40089 -0.38856 -0.38251 -0.37454 -0.35574 -0.34548 -0.33630 -0.32574 -0.31002 -0.29694 -0.29638 -0.27848 -0.27538 -0.25927 -0.25687 -0.24282 -0.22159 -0.21720 -0.09221 -0.00138 0.02620 0.04269 0.05172 0.05968 0.06625 0.07177 0.08704 0.09924 0.11074 0.12082 0.12517 0.13299 0.14426 0.14530 0.15057 0.16345 0.17309 0.17580 0.18929 0.20227 0.20549 0.21378 0.22289 0.24038 0.25130 0.25988 0.27167 0.30017 0.30625 0.31770 0.32501 0.34057 0.36118 0.36957 0.37638 0.38848 0.39397 0.41532 0.42333 0.43764 0.45584 0.46916 0.47560 0.49351 0.52731 0.53888 0.58988 0.60159 0.62539 0.63700 0.65151 0.66863 0.70604 0.72643 0.73664 0.76627 0.77798 0.78342 0.81136 0.83136 0.84174 0.85906 0.86539 0.89038 0.91399 0.91932 0.93822 0.94411 0.96277 0.97130 0.98773 1.00882 1.02789 1.04181 1.05612 1.06147 1.09826 1.10153 1.10874 1.12748 1.16970 1.21138 1.24094 1.26338 1.33686 1.43680 1.60159 1.65143 1.68002 1.69941 1.76867 1.79691 1.84638 22.34331 22.42835 22.47306 22.55006 22.56655 22.61873 22.64677 41.45508 41.47593 41.49998 41.50581 41.53685 41.54584 41.56573 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.84953 -18.80395 -18.79843 -18.79439 -18.77656 -18.76229 -18.75887 -10.06759 -10.04441 -9.98039 -9.97404 -9.96245 -9.96138 -9.95958 -1.05449 -0.99784 -0.97565 -0.95212 -0.94413 -0.92927 -0.92099 -0.72533 -0.71980 -0.68881 -0.61618 -0.61184 -0.55411 -0.53186 -0.51886 -0.48976 -0.48126 -0.46246 -0.45539 -0.44832 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1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 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 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-4.19441946e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.5700 1.1609 -1.0661 5.7887 -79.5313 -89.3702 -79.6628 -6.4293 -5.0194 0.2507 3.3235 -6.5154 3.1919 -6.4293 -5.0194 0.2507 -177.7007 52.8162 -12.4496 -24.3611 -2.3958 -16.1183 -7.0800 5.9856 3.0543 -4.2634 -2090.6375 -686.9107 -589.9174 -127.4164 -66.4265 -57.8308 84.5967 43.2358 44.5817 -501.9410 -439.0823 -206.4460 23.7670 10.8755 -3.9839 0 -799.5438687 5.809E-9 3.663E-5 2.4709197,-4.8440482,2.3731285,-4.7800441,-3.7317737,0.1863971 C01 [X(C7H12O7)] -2.1914123 0.4567141 -0.4194419 @ 0.000045088 -0.000008831 0.000017349 -0.000049427 -0.000040148 0.000036772 0.000032166 0.000051446 0.000021308 0.000011229 0.000035745 0.000022436 0.000001706 0.000032890 -0.000028317 -0.000025817 0.000038906 -0.000038632 -0.000013583 0.000004746 -0.000066290 0.000025670 0.000005427 -0.000013103 -0.000016684 -0.000030282 -0.000035216 0.000047587 -0.000025414 -0.000145555 -0.000016235 0.000038607 -0.000052038 -0.000101148 -0.000048017 0.000044884 0.000010457 -0.000010395 0.000166681 0.000004645 -0.000030687 -0.000004041 -0.000000274 0.000005815 0.000015663 0.000009779 -0.000007710 0.000016515 -0.000015139 0.000005844 0.000003903 0.000018562 0.000002411 -0.000014087 0.000004724 -0.000006528 0.000004254 0.000041651 0.000001663 0.000012557 -0.000010917 -0.000013962 -0.000001199 -0.000002126 -0.000008317 0.000014998 0.000009828 -0.000008671 -0.000005881 -0.000004438 0.000015325 -0.000003755 0.000004213 0.000002770 0.000017779 -0.000011519 -0.000002633 0.000013017 196.07069999999993 AuxInfo=1/0/N:14,12,11,9,8,13,10,5,3,2,7,4,6,1/CRV:6.3,11.1/rA:26OOOOOOO1CCCCCC3CHHHHHHHHHHHH/rB:;;;;;;s2;s3s8;s1s4s8;s5s9;s1s11;s6s7s10;s6;s8;s9;s11;s12;s12;s2;s3;s4;s5;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000229808 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C7H12O7)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 196.07069999999993 0 1 AuxInfo=1/0/N:14,12,11,9,8,13,10,5,3,2,7,4,6,1/CRV:6.3,11.1/rA:26OOOOOOO1CCCCCC3CHHHHHHHHHHHH/rB:;;;;;;s2;s3s8;s1s4s8;s5s9;s1s11;s6s7s10;s6;s8;s9;s11;s12;s12;s2;s3;s4;s5;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11892.inp" -scrdir="/scratch/" chk=000229808-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 000229808 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 16 16 16 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000237 0.000068 0.167492 0.033933 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.883080e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1034.3397772643 164 384 164 55 55 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 26 26 26 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 0 196.07069999999993 AuxInfo=1/0/N:14,12,11,9,8,13,10,5,3,2,7,4,6,1/CRV:6.3,11.1/rA:26OOOOOOO1CCCCCC3CHHHHHHHHHHHH/rB:;;;;;;s2;s3s8;s1s4s8;s5s9;s1s11;s6s7s10;s6;s8;s9;s11;s12;s12;s2;s3;s4;s5;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.760592 0.000000 4.161091 2.833570 0.000000 2.402932 3.207127 4.758632 0.000000 3.150552 4.895709 3.281343 5.190447 0.000000 2.912961 4.107874 5.989666 2.723671 5.714380 0.000000 3.219714 2.792652 4.568381 3.585318 4.868574 2.326886 0.000000 2.509594 1.466533 2.441632 2.409754 3.788746 3.767475 2.943975 0.000000 2.754543 2.458260 1.461525 3.716543 2.503925 4.678783 3.458380 1.550710 0.000000 1.480174 2.538812 3.840589 1.439345 4.044237 2.401209 2.490395 1.558023 2.583345 0.000000 2.469499 3.858145 2.437022 4.027998 1.469792 5.133603 4.435991 2.591025 1.550534 3.050940 0.000000 1.490470 4.185451 3.667045 3.098918 2.479784 4.363477 4.411792 2.733167 2.530831 2.447734 1.538564 0.000000 2.351645 2.892908 4.685738 2.478608 4.746774 1.376785 1.255597 2.592488 3.417849 1.543736 4.113423 3.684392 0.000000 4.222424 5.080642 7.086723 4.169719 6.735804 1.487897 2.765279 5.010857 5.806833 3.792590 6.355968 5.707185 2.438790 0.000000 3.030039 2.037219 2.647230 2.384387 4.279019 4.442464 3.968297 1.103202 2.184747 2.158396 2.878498 2.872733 3.453618 5.784537 0.000000 2.953085 2.694810 2.124251 4.205807 2.523879 4.484930 2.887589 2.170531 1.113307 2.858764 2.181096 3.118362 3.179302 5.391202 3.086183 0.000000 3.414098 4.375710 2.405392 4.642274 2.042945 6.107201 5.413932 3.175719 2.169169 3.883169 1.102000 2.188450 5.085582 7.383216 3.128650 2.988491 0.000000 2.071973 5.255828 4.557740 3.915984 2.565189 4.897481 5.160296 3.817303 3.461889 3.351062 2.185079 1.100626 4.414712 6.160350 3.958442 3.901189 2.691578 0.000000 2.129639 4.218562 3.872431 2.751908 3.416716 4.666204 4.928268 2.778755 2.975590 2.608405 2.211416 1.106870 4.072982 6.111306 2.494038 3.798118 2.456202 1.806208 0.000000 3.817453 0.998522 3.268780 3.589440 4.930504 3.764086 2.017779 2.008747 2.704846 2.682601 4.135172 4.490018 2.499069 4.513122 2.866143 2.517187 4.819461 5.488325 4.730076 0.000000 4.608220 2.311908 0.995117 4.828349 4.150092 5.986658 4.403179 2.469836 1.992774 3.979351 3.286396 4.352014 4.654343 7.000753 2.702899 2.447102 3.351804 5.325672 4.476351 2.771528 0.000000 2.618886 4.022404 5.645530 0.994304 5.682777 2.291477 3.799991 3.282700 4.490678 1.989574 4.669211 3.546600 2.574754 3.686006 3.367313 4.844817 5.363174 4.160516 3.297109 4.242530 5.740339 0.000000 2.835256 4.856505 3.751434 5.059329 0.992380 5.113784 4.279464 3.827055 2.707903 3.803391 2.014525 2.649328 4.217961 6.001584 4.511641 2.384563 2.872858 2.698930 3.716020 4.711717 4.484595 5.429014 0.000000 4.300333 5.399513 7.100727 4.803137 6.420153 2.128864 2.744414 5.276759 5.793127 4.134689 6.280118 5.768456 2.722545 1.101852 6.170486 5.204665 7.357642 6.124035 6.353118 4.714390 7.080062 4.398790 5.586166 0.000000 4.883644 4.903762 7.192398 4.496385 7.290969 2.129409 2.761996 5.150814 6.047905 4.161978 6.828630 6.325959 2.740753 1.102153 5.922932 5.611833 7.821125 6.911187 6.664216 4.274527 6.953716 4.145154 6.598081 1.802913 0.000000 4.770750 5.978654 7.988506 4.568382 7.471558 2.061233 3.824425 5.810326 6.672226 4.458313 7.077667 6.239797 3.307462 1.097823 6.476353 6.337430 8.086676 6.584467 6.569271 5.499958 7.941614 3.879410 6.740367 1.817039 1.818093 0.000000 C7H12O7 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 0 196.07069999999993 AuxInfo=1/0/N:14,12,11,9,8,13,10,5,3,2,7,4,6,1/CRV:6.3,11.1/rA:26OOOOOOO1CCCCCC3CHHHHHHHHHHHH/rB:;;;;;;s2;s3s8;s1s4s8;s5s9;s1s11;s6s7s10;s6;s8;s9;s11;s12;s12;s2;s3;s4;s5;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0532940 0.4864578 0.4361496 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= 5886 NPrTT= 30220 LenC2= 5511 LenP2D= 18788. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 2.16D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 160 161 161 161 161 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -799.244599178520 -799.331418753155 -0.086819574635 -799.441789105476 -0.110370352321 -798.379019719045 1.062769386431 -799.412516238182 -1.033496519138 -799.541490344226 -0.128974106043 -799.543582969409 -0.002092625183 -799.543921213784 -0.000338244375 -799.543959050578 -0.000037836794 -799.543963441117 -0.000004390540 -799.543898039925 0.000065401193 -799.543897672526 0.000000367399 -799.543898320530 -0.000000648004 -799.543898418838 -0.000000098308 -799.543898467196 -0.000000048357 -799.543898468137 -0.000000000942 -799.543898468213 -0.000000000076 -799.543898468228 -0.000000000015 -799.543898468 18 7.961339175903e+02 -3.946561298540e+03 1.316543705218e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884725. IVT= 101530 IEndB= 101530 NGot= 939524096 MDV= 847885352 LenX= 847885352 LenY= 847858015 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= 13530 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93790972. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 7.40D-15 1.23D-09 XBig12= 1.06D+02 3.25D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.40D-15 1.23D-09 XBig12= 3.53D+01 9.97D-01. 78 vectors produced by pass 2 Test12= 7.40D-15 1.23D-09 XBig12= 1.22D-01 4.40D-02. 78 vectors produced by pass 3 Test12= 7.40D-15 1.23D-09 XBig12= 6.77D-05 6.00D-04. 54 vectors produced by pass 4 Test12= 7.40D-15 1.23D-09 XBig12= 7.43D-09 9.76D-06. 4 vectors produced by pass 5 Test12= 7.40D-15 1.23D-09 XBig12= 1.40D-12 1.18D-07. 2 vectors produced by pass 6 Test12= 7.40D-15 1.23D-09 XBig12= 4.67D-16 1.74D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 372 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 97.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 115.576 1.869 91.652 1.711 -2.749 84.709 166.963 7.838 156.462 -2.505 -10.479 154.876 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1190.400S Fri Jan 5 03:58:37 2018 -18.84953 -18.80394 -18.79845 -18.79440 -18.77656 -18.76228 -18.75887 -10.06758 -10.04441 -9.98039 -9.97405 -9.96245 -9.96139 -9.95958 -1.05449 -0.99784 -0.97564 -0.95213 -0.94414 -0.92928 -0.92099 -0.72533 -0.71980 -0.68881 -0.61618 -0.61184 -0.55410 -0.53186 -0.51885 -0.48976 -0.48126 -0.46246 -0.45539 -0.44832 -0.44177 -0.42216 -0.41839 -0.40089 -0.38857 -0.38251 -0.37455 -0.35574 -0.34548 -0.33630 -0.32574 -0.31002 -0.29694 -0.29638 -0.27848 -0.27539 -0.25927 -0.25686 -0.24282 -0.22159 -0.21720 -0.09220 -0.00137 0.02620 0.04270 0.05171 0.05968 0.06626 0.07177 0.08704 0.09923 0.11075 0.12082 0.12516 0.13299 0.14427 0.14530 0.15057 0.16345 0.17309 0.17581 0.18930 0.20227 0.20550 0.21378 0.22288 0.24036 0.25130 0.25988 0.27168 0.30019 0.30627 0.31774 0.32504 0.34057 0.36121 0.36954 0.37641 0.38847 0.39396 0.41532 0.42332 0.43762 0.45583 0.46915 0.47559 0.49354 0.52727 0.53887 0.58987 0.60158 0.62539 0.63700 0.65151 0.66862 0.70603 0.72643 0.73663 0.76628 0.77799 0.78340 0.81135 0.83134 0.84176 0.85909 0.86539 0.89037 0.91400 0.91930 0.93823 0.94410 0.96277 0.97130 0.98772 1.00883 1.02789 1.04181 1.05612 1.06147 1.09826 1.10154 1.10875 1.12748 1.16969 1.21136 1.24092 1.26339 1.33686 1.43681 1.60160 1.65142 1.68002 1.69942 1.76867 1.79690 1.84638 22.34331 22.42835 22.47306 22.55005 22.56655 22.61873 22.64676 41.45508 41.47593 41.49998 41.50582 41.53685 41.54584 41.56572 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 O O O O O O O C C C C C C C H H H H H H H H H H H H -0.258608 -0.433975 -0.444794 -0.402358 -0.426787 -0.262905 -0.251220 -0.256352 -0.099235 0.103001 -0.087653 -0.403778 0.241163 -0.489575 0.294551 0.232499 0.264557 0.265695 0.229621 0.367424 0.358451 0.375155 0.335849 0.253533 0.251489 0.244251 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O O O O O C C C C C C C -0.258608 -0.066551 -0.086343 -0.027203 -0.090938 -0.262905 -0.251220 0.038199 0.133264 0.103001 0.176904 0.091539 0.241163 0.259698 0.00000 -2.16529182e+00 -7.04480572e-01 -3.28866387e-02 1.15575515e+02 1.86949147e+00 9.16519637e+01 1.71109234e+00 -2.74945439e+00 8.47090886e+01 -11.7033 0.0003 0.0007 0.0008 4.9835 10.1039 26.6722 50.5417 73.4739 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 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 26.2636 50.5380 73.4614 80.6468 116.4227 166.3446 170.8229 226.0713 249.4665 263.9885 269.4590 308.6422 319.3128 359.5169 366.1088 384.0055 397.7826 410.0372 477.7904 484.0355 500.1901 524.0964 608.3644 615.0903 649.6333 682.1961 724.5967 767.9147 833.5295 889.7468 909.2902 924.1814 958.5377 963.9401 1013.9382 1045.3593 1050.4733 1056.0330 1092.4867 1104.0426 1114.6344 1152.2259 1178.6716 1201.2095 1216.0800 1248.0229 1259.5759 1275.1449 1285.9706 1330.3948 1338.9316 1348.1072 1369.9614 1383.4867 1397.5782 1424.6456 1454.3025 1460.1108 1461.0582 1626.4871 2943.5564 3005.4482 3015.3550 3070.3830 3080.3074 3111.9564 3123.1295 3164.1452 3440.0654 3503.3111 3528.2162 3539.3404 5.5729 5.6463 2.2808 1.5713 3.5551 4.5761 5.0134 4.7694 5.6926 5.4131 6.8548 4.2298 5.0830 1.9333 2.2052 4.7643 3.0084 4.4336 1.2307 1.6393 2.2294 3.3737 4.1814 1.3569 3.1943 6.2154 4.7981 5.7337 3.7022 6.2901 5.2657 5.3037 4.5356 3.1279 4.5591 4.6384 4.2104 2.6973 2.9691 2.1330 1.2618 1.4585 1.2019 1.4071 1.8534 1.2484 1.7043 1.2670 1.5181 1.3100 1.4574 1.6756 1.1793 1.5498 1.1756 1.2035 1.0490 1.0830 1.0507 9.1554 1.0834 1.0648 1.0291 1.0855 1.0861 1.1015 1.1054 1.1057 1.0652 1.0648 1.0646 1.0659 0.0023 0.0085 0.0073 0.0060 0.0284 0.0746 0.0862 0.1436 0.2087 0.2223 0.2932 0.2374 0.3054 0.1472 0.1742 0.4139 0.2805 0.4392 0.1655 0.2263 0.3286 0.5460 0.9118 0.3025 0.7943 1.7043 1.4843 1.9921 1.5155 2.9339 2.5651 2.6690 2.4553 1.7124 2.7615 2.9864 2.7375 1.7723 2.0879 1.5318 0.9237 1.1409 0.9838 1.1962 1.6149 1.1457 1.5931 1.2138 1.4792 1.3661 1.5394 1.7942 1.3040 1.7478 1.3529 1.4392 1.3072 1.3603 1.3215 14.2702 5.5309 5.6670 5.5130 6.0295 6.0719 6.2847 6.3528 6.5220 7.4270 7.6998 7.8081 7.8668 1.9439 2.2279 0.2494 0.9850 2.0695 1.6845 4.4163 2.8911 12.9283 9.5206 13.0143 9.1747 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