Gaussian 09 GINC-KIMIK2104 CBGUSER 000105686 EM64L-G09RevD.01 4-Aug-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 220.1366999999999 0 1 AuxInfo=1/0/N:17,16,15,13,12,11,10,9,14,8,7,6,5,4,3,2,1/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:35OOOO1C3C3C3C3C3C3CCCC3CCCHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s3;s7;s5s7;s6s8;s1;s2;s3;s4s8;s11;s12;s13;s9;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22442.inp" -scrdir="/scratch/" chk=000105686.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 000105686 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 3 4 5 5 6 7 7 8 8 9 10 11 11 11 12 12 12 13 13 13 14 15 15 15 16 16 16 17 17 17 5 11 6 12 7 13 14 6 9 10 8 9 10 14 18 19 15 20 21 16 22 23 17 24 25 26 27 28 29 30 31 32 33 34 35 1.362 1.4264 1.3624 1.4262 1.3628 1.426 1.2331 1.3949 1.3947 1.3949 1.3949 1.3949 1.3947 1.4563 1.0871 1.0873 1.5139 1.0953 1.0972 1.5139 1.0972 1.0954 1.5138 1.0972 1.0954 1.1024 1.0935 1.095 1.0951 1.0935 1.0949 1.095 1.0936 1.095 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 5 6 7 1 1 6 2 2 5 3 3 8 7 7 10 5 5 7 6 6 8 1 1 1 15 15 20 2 2 2 16 16 22 3 3 3 17 17 24 4 4 8 11 11 11 27 27 28 12 12 12 30 30 31 13 13 13 33 33 34 1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 11 12 13 6 9 9 5 10 10 8 9 9 10 14 14 7 18 18 8 19 19 15 20 21 20 21 21 16 22 23 22 23 23 17 24 25 24 25 25 8 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 117.0331 117.0187 117.0096 120.5315 119.4703 119.9983 120.5493 119.4508 119.9999 120.893 119.1138 119.9932 120.0023 120.8721 119.1256 120.0044 119.9499 120.0371 120.0018 119.4345 120.5614 109.0096 108.9109 111.0547 109.8958 109.1501 108.809 109.0045 111.0017 108.973 109.1709 109.8401 108.8391 109.0106 111.0186 108.9686 109.1776 109.8286 108.8249 123.0034 119.6618 117.3348 110.9596 110.5828 110.6336 108.8342 108.8299 106.8867 110.9605 110.6339 110.5851 108.8338 108.8288 106.8846 110.9566 110.6342 110.5872 108.8289 108.8295 106.8904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 11 11 5 5 5 12 12 6 6 6 13 13 7 7 7 1 1 9 9 1 1 6 6 2 2 5 5 3 3 9 9 3 3 8 8 7 7 14 14 7 7 10 10 1 1 1 20 20 20 21 21 21 2 2 2 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 5 5 11 11 11 6 6 12 12 12 7 7 13 13 13 6 6 6 6 9 9 9 9 10 10 10 10 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 6 9 15 20 21 5 10 16 22 23 8 9 17 24 25 2 10 2 10 7 18 7 18 8 19 8 19 10 14 10 14 5 18 5 18 6 19 6 19 4 26 4 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 -120.0317 59.9881 149.4019 -90.697 29.1096 120.0474 -60.0051 -150.6027 -30.3209 89.5299 119.9677 -60.003 -150.5959 -30.2913 89.5497 -0.0285 -179.9757 179.9515 0.0044 179.9756 1.038 -0.0046 -178.9422 -179.9521 -0.5053 -0.0044 179.4424 -179.9753 -0.0276 -0.0049 179.9428 179.9758 -1.0875 0.0049 178.9416 0.0046 -179.4358 -179.9439 0.6156 -179.9749 0.0311 -0.0268 179.9792 179.2721 -59.8555 58.3711 59.9818 -179.1458 -60.9193 -59.2696 61.6027 179.8293 -179.3208 -58.4141 59.8115 59.2762 -179.8171 -61.5915 -59.9912 60.9155 179.1411 -179.3144 -58.4162 59.8182 59.2539 -179.8478 -61.6135 -59.9933 60.9049 179.1393 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 175 210 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 35 35 35 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= 9591 NPrTT= 48616 LenC2= 8607 LenP2D= 27674. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 2.34D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00292 0.00486 0.00582 0.00585 0.00870 0.01352 0.01363 0.01800 0.01892 0.01976 0.02092 0.02157 0.02158 0.02161 0.02173 0.02197 0.02249 0.02372 0.02411 0.05419 0.05549 0.05555 0.05661 0.05735 0.05744 0.05771 0.05793 0.05797 0.05803 0.05804 0.05816 0.08312 0.10877 0.11175 0.11210 0.13518 0.13562 0.13695 0.15336 0.15802 0.15976 0.16000 0.16000 0.16000 0.16001 0.16003 0.16014 0.16072 0.16171 0.16237 0.20958 0.21965 0.21985 0.22167 0.22927 0.23242 0.24215 0.24727 0.24978 0.25018 0.25083 0.25184 0.30595 0.30953 0.30961 0.31916 0.32216 0.33403 0.33580 0.33996 0.34001 0.34137 0.34194 0.34215 0.34233 0.34237 0.34244 0.34247 0.34252 0.34313 0.34400 0.34416 0.34553 0.34902 0.35310 0.36593 0.38261 0.41556 0.41783 0.42843 0.43062 0.46373 0.46834 0.47111 0.49163 0.52469 0.54972 0.58876 0.90210 RFO step: Lambda=-3.85786227D-07. 1 2 3 0.00169268 0.00000843 0.00000000 0.00000188 0.00000023 0.00000023 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 2.62907 2.79479 2.64404 2.79298 2.65037 2.79001 2.39796 2.71601 2.67246 2.64683 2.69120 2.67832 2.69009 2.78606 2.06191 2.06826 2.88285 2.09686 2.09691 2.88323 2.09671 2.09668 2.88402 2.09699 2.09699 2.10184 2.08857 2.08420 2.08423 2.08849 2.08477 2.08477 2.08843 2.08453 2.08448 2.06422 2.03700 2.06938 2.01730 2.16569 2.10020 2.02195 2.19053 2.07071 2.03686 2.14980 2.09653 2.07473 2.12589 2.08256 2.09683 2.08515 2.10121 2.12737 2.13228 2.02354 1.86070 1.90670 1.90700 1.94462 1.94422 1.89984 1.86273 1.90840 1.90830 1.94568 1.94551 1.89274 1.86381 1.90839 1.90822 1.94209 1.94175 1.89903 2.15808 2.10768 2.01743 1.92047 1.93074 1.93093 1.89541 1.89547 1.88991 1.91939 1.93124 1.93137 1.89519 1.89512 1.89062 1.91988 1.93178 1.93190 1.89374 1.89385 1.89170 3.14060 -0.00101 -3.13960 -1.03619 1.04049 -3.13867 0.00289 3.13852 -1.03785 1.03198 3.13403 -0.00858 -3.13501 -1.03187 1.04555 -0.00045 3.14116 3.14116 -0.00040 3.14158 -0.00071 -0.00004 3.14085 -3.14111 0.00079 0.00045 -3.14083 3.14021 -0.00135 -0.00040 3.14122 -3.14010 0.00220 0.00045 -3.14044 -0.00006 3.14125 3.14151 -0.00038 -3.14000 0.00002 0.00163 -3.14154 -3.14033 -1.04598 1.04830 1.06397 -3.12486 -1.03059 -1.06130 1.03305 3.12733 3.14049 -1.04899 1.04678 1.05769 -3.13179 -1.03602 -1.06011 1.03359 3.12937 -3.14090 -1.04834 1.04950 1.06086 -3.12977 -1.03192 -1.05988 1.03269 3.13053 -0.00017 0.00003 -0.00015 0.00003 -0.00020 0.00001 0.00009 0.00015 -0.00002 -0.00005 -0.00005 0.00003 0.00008 0.00000 0.00005 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00002 0.00002 0.00002 0.00001 0.00001 0.00002 -0.00005 -0.00010 -0.00012 0.00007 -0.00004 -0.00003 0.00004 -0.00003 -0.00002 0.00008 -0.00007 -0.00001 0.00001 0.00002 -0.00004 0.00003 0.00000 -0.00003 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00002 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 0.00000 0.00001 0.00004 0.00005 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00007 0.00005 -0.00007 0.00004 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00017 -0.00003 -0.00012 -0.00001 -0.00006 0.00000 -0.00008 -0.00010 0.00001 0.00005 -0.00011 0.00000 -0.00001 -0.00009 -0.00002 -0.00005 -0.00004 -0.00006 -0.00005 -0.00006 -0.00007 -0.00004 -0.00006 -0.00004 -0.00007 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00030 -0.00007 -0.00007 0.00011 -0.00016 0.00005 0.00005 -0.00006 0.00000 -0.00003 0.00002 0.00001 0.00007 0.00000 -0.00007 -0.00006 -0.00001 0.00006 -0.00007 -0.00004 0.00011 0.00002 -0.00014 0.00007 0.00002 -0.00008 0.00011 0.00003 0.00016 -0.00018 -0.00013 0.00000 0.00011 0.00001 0.00005 -0.00006 -0.00017 0.00005 0.00012 -0.00006 -0.00003 0.00008 0.00011 -0.00012 0.00014 -0.00003 -0.00003 -0.00008 0.00010 0.00008 -0.00008 -0.00002 -0.00001 -0.00007 0.00011 0.00012 -0.00012 0.00000 -0.00004 -0.00009 0.00126 0.00128 -0.00098 -0.00102 -0.00092 -0.00179 -0.00171 0.00108 0.00103 0.00116 0.00121 0.00131 -0.00121 -0.00139 -0.00125 -0.00003 -0.00011 -0.00005 -0.00013 0.00006 0.00018 0.00008 0.00020 0.00002 -0.00021 0.00011 -0.00012 0.00008 0.00005 -0.00002 -0.00004 -0.00010 -0.00022 0.00000 -0.00012 -0.00004 0.00018 -0.00001 0.00021 -0.00029 0.00071 -0.00032 0.00069 0.00044 0.00040 0.00031 0.00059 0.00055 0.00046 0.00049 0.00045 0.00036 -0.00045 -0.00036 -0.00045 -0.00059 -0.00050 -0.00059 -0.00065 -0.00055 -0.00064 -0.00085 -0.00070 -0.00080 -0.00082 -0.00067 -0.00077 -0.00089 -0.00074 -0.00084 -0.00006 0.00013 -0.00010 0.00008 -0.00019 0.00005 0.00012 0.00029 0.00001 -0.00009 0.00000 0.00002 0.00010 0.00009 0.00008 0.00005 0.00003 0.00004 -0.00001 0.00003 0.00002 0.00003 0.00005 0.00001 0.00002 0.00003 0.00004 0.00007 0.00003 0.00004 0.00004 0.00006 0.00003 0.00004 0.00007 0.00032 -0.00011 -0.00027 0.00001 0.00010 -0.00011 0.00001 0.00000 -0.00001 0.00021 -0.00019 -0.00002 -0.00001 0.00010 -0.00009 0.00010 0.00007 -0.00017 0.00005 0.00008 -0.00013 0.00003 0.00021 -0.00018 -0.00010 0.00008 -0.00004 0.00000 -0.00018 0.00017 0.00000 0.00006 -0.00005 -0.00002 -0.00006 0.00003 -0.00002 0.00014 -0.00007 0.00012 0.00005 -0.00018 0.00000 0.00003 -0.00004 0.00002 0.00002 -0.00004 0.00000 0.00009 -0.00005 0.00000 0.00001 -0.00005 0.00002 0.00003 -0.00004 0.00006 0.00000 -0.00007 -0.00037 -0.00054 -0.00053 -0.00051 -0.00054 -0.00015 -0.00020 0.00064 0.00053 0.00047 0.00288 0.00372 -0.00264 -0.00271 -0.00281 0.00002 0.00006 0.00019 0.00023 0.00007 0.00021 -0.00010 0.00003 -0.00016 -0.00009 -0.00021 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0.00005 0.00007 0.00002 -0.00009 0.00011 -0.00009 0.00010 0.00000 0.00000 -0.00012 0.00010 0.00017 -0.00013 -0.00002 -0.00001 -0.00012 0.00013 0.00015 -0.00016 0.00006 -0.00004 -0.00015 0.00089 0.00074 -0.00150 -0.00153 -0.00147 -0.00195 -0.00191 0.00171 0.00156 0.00163 0.00409 0.00503 -0.00385 -0.00409 -0.00406 -0.00001 -0.00004 0.00014 0.00010 0.00013 0.00038 -0.00003 0.00023 -0.00014 -0.00030 -0.00010 -0.00026 0.00096 0.00086 0.00005 -0.00005 -0.00102 -0.00127 -0.00005 -0.00030 0.00002 0.00017 0.00012 0.00027 -0.00075 0.00048 -0.00085 0.00038 0.00057 0.00058 0.00044 0.00050 0.00051 0.00037 0.00047 0.00047 0.00033 -0.00059 -0.00044 -0.00056 -0.00051 -0.00036 -0.00048 -0.00055 -0.00039 -0.00052 -0.00153 -0.00127 -0.00147 -0.00141 -0.00115 -0.00134 -0.00147 -0.00121 -0.00140 2.62884 2.79489 2.64382 2.79305 2.65013 2.79006 2.39800 2.71620 2.67248 2.64680 2.69109 2.67834 2.69018 2.78605 2.06197 2.06827 2.88284 2.09683 2.09685 2.88319 2.09666 2.09668 2.88401 2.09696 2.09695 2.10185 2.08859 2.08426 2.08424 2.08851 2.08479 2.08481 2.08844 2.08454 2.08454 2.06423 2.03683 2.06904 2.01741 2.16563 2.10015 2.02201 2.19047 2.07070 2.03704 2.14963 2.09651 2.07479 2.12599 2.08241 2.09688 2.08522 2.10109 2.12735 2.13231 2.02352 1.86075 1.90677 1.90689 1.94455 1.94422 1.89991 1.86276 1.90838 1.90830 1.94555 1.94557 1.89280 1.86380 1.90838 1.90819 1.94190 1.94194 1.89907 2.15814 2.10771 2.01734 1.92058 1.93065 1.93103 1.89541 1.89547 1.88979 1.91949 1.93141 1.93124 1.89517 1.89511 1.89050 1.92001 1.93194 1.93174 1.89381 1.89382 1.89155 3.14150 -0.00027 -3.14110 -1.03772 1.03902 -3.14062 0.00099 3.14023 -1.03629 1.03360 3.13812 -0.00355 -3.13886 -1.03596 1.04149 -0.00046 3.14112 3.14130 -0.00030 -3.14148 -0.00033 -0.00007 3.14108 -3.14125 0.00049 0.00036 -3.14109 3.14117 -0.00050 -0.00035 3.14117 -3.14111 0.00093 0.00040 -3.14074 -0.00003 3.14142 -3.14155 -0.00010 -3.14075 0.00050 0.00077 -3.14117 -3.13976 -1.04540 1.04874 1.06447 -3.12435 -1.03022 -1.06084 1.03353 3.12766 3.13990 -1.04943 1.04622 1.05718 -3.13215 -1.03650 -1.06066 1.03320 3.12885 3.14075 -1.04961 1.04804 1.05945 -3.13091 -1.03326 -1.06134 1.03148 3.12913 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000203 0.000037 0.008330 0.001691 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.126688e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 3 4 5 5 6 7 7 8 8 9 10 11 11 11 12 12 12 13 13 13 14 15 15 15 16 16 16 17 17 17 5 11 6 12 7 13 14 6 9 10 8 9 10 14 18 19 15 20 21 16 22 23 17 24 25 26 27 28 29 30 31 32 33 34 35 1.3912 1.4789 1.3992 1.478 1.4025 1.4764 1.2689 1.4372 1.4142 1.4006 1.4241 1.4173 1.4235 1.4743 1.0911 1.0945 1.5255 1.1096 1.1096 1.5257 1.1095 1.1095 1.5262 1.1097 1.1097 1.1122 1.1052 1.1029 1.1029 1.1052 1.1032 1.1032 1.1052 1.1031 1.1031 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 5 6 7 1 1 6 2 2 5 3 3 8 7 7 10 5 5 7 6 6 8 1 1 1 15 15 20 2 2 2 16 16 22 3 3 3 17 17 24 4 4 8 11 11 11 27 27 28 12 12 12 30 30 31 13 13 13 33 33 34 1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 11 12 13 6 9 9 5 10 10 8 9 9 10 14 14 7 18 18 8 19 19 15 20 21 20 21 21 16 22 23 22 23 23 17 24 25 24 25 25 8 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 118.271 116.7114 118.5665 115.5827 124.0846 120.3327 115.849 125.5082 118.6429 116.7033 123.1743 120.1223 118.8734 121.8048 119.3218 120.1396 119.4702 120.3902 121.8892 122.1704 115.9404 106.6103 109.2456 109.2632 111.4186 111.3955 108.8528 106.7267 109.3433 109.3375 111.4792 111.4694 108.4457 106.7885 109.3425 109.3327 111.2738 111.2539 108.8063 123.6486 120.7612 115.5901 110.0347 110.6232 110.6339 108.599 108.6026 108.284 109.973 110.652 110.6594 108.5862 108.5825 108.3243 110.0008 110.683 110.6899 108.5035 108.5099 108.3867 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D69 11 11 5 5 5 12 12 6 6 6 13 13 7 7 7 1 1 9 9 1 1 6 6 2 2 5 5 3 3 9 9 3 3 8 8 7 7 14 14 7 7 10 10 1 1 1 20 20 20 21 21 21 2 2 2 22 22 22 23 23 23 3 3 3 24 24 24 25 25 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 5 5 11 11 11 6 6 12 12 12 7 7 13 13 13 6 6 6 6 9 9 9 9 10 10 10 10 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 6 9 15 20 21 5 10 16 22 23 8 9 17 24 25 2 10 2 10 7 18 7 18 8 19 8 19 10 14 10 14 5 18 5 18 6 19 6 19 4 26 4 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 179.9434 -0.0581 -179.8856 -59.369 59.6157 -179.8327 0.1659 179.8241 -59.4647 59.1279 179.5667 -0.4915 -179.6227 -59.1216 59.9055 -0.0259 179.9754 179.9755 -0.0232 -180.0008 -0.0409 -0.0023 179.9575 -179.9725 0.045 0.026 -179.9564 179.9207 -0.0775 -0.0229 179.9789 -179.9142 0.1263 0.0256 -179.9339 -0.0032 179.9803 -180.005 -0.0215 -179.9087 0.001 0.0931 -179.9972 -179.9279 -59.9302 60.063 60.9608 -179.0415 -59.0483 -60.8082 59.1895 179.1827 179.9368 -60.1027 59.9763 60.601 -179.4385 -59.3594 -60.7399 59.2205 179.2996 180.0395 -60.0654 60.1321 60.7826 -179.3224 -59.1249 -60.7265 59.1685 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.1366999999999 AuxInfo=1/0/N:17,16,15,13,12,11,10,9,14,8,7,6,5,4,3,2,1/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:35OOOO1C3C3C3C3C3C3CCCC3CCCHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s3;s7;s5s7;s6s8;s1;s2;s3;s4s8;s11;s12;s13;s9;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.779307 0.000000 4.758630 5.514793 0.000000 6.355866 5.051632 4.076074 0.000000 1.362013 2.394555 3.653057 5.016323 0.000000 2.393967 1.362446 4.152358 4.206528 1.394885 0.000000 3.655251 4.152111 1.362760 3.614675 2.415981 2.789708 0.000000 4.151677 3.655389 2.398930 2.365934 2.789703 2.415883 1.394902 0.000000 2.381080 3.664008 2.377550 4.780046 1.394743 2.415868 1.394929 2.415982 0.000000 3.663577 2.381312 3.666985 2.812853 2.415982 1.394852 2.415932 1.394743 2.789644 0.000000 1.426366 3.825632 5.187263 7.201633 2.378143 3.460972 4.277951 4.962172 2.969239 4.632729 0.000000 3.825384 1.426237 6.290885 5.252659 3.461322 2.378215 4.962369 4.277808 4.632953 2.969171 4.533566 0.000000 5.184338 6.286696 1.426041 5.072905 4.272241 4.959454 2.378196 3.464177 2.963497 4.633583 5.223872 6.921773 0.000000 5.607886 4.839425 2.842989 1.233120 4.245881 3.741208 2.480167 1.456290 3.755637 2.458315 6.382230 5.256704 3.881113 0.000000 2.394370 4.330857 6.691829 8.410163 3.599154 4.414605 5.726823 6.271408 4.427987 5.716402 1.513865 4.851274 6.718670 7.699140 0.000000 4.345912 2.394242 7.617330 6.752851 4.426635 3.604405 6.280593 5.730756 5.728941 4.428966 4.873382 1.513928 8.166393 6.764116 4.709461 0.000000 6.690447 7.616485 2.394058 5.471699 5.726220 6.279831 3.604406 4.431624 4.423577 5.732425 6.719705 8.170684 1.513785 4.374651 8.203910 9.481045 0.000000 2.618990 4.544943 2.614145 5.734714 2.154306 3.400665 2.155401 3.401369 1.087103 3.876647 2.852571 5.535400 2.845214 4.632921 4.332335 6.497696 4.319271 0.000000 4.539506 2.610088 4.555282 2.521865 3.397484 2.149063 3.405031 2.160951 3.876882 1.087304 5.528996 2.840015 5.541325 2.677585 6.474800 4.315188 6.509152 4.963836 0.000000 2.060775 4.730062 5.042916 7.641358 2.887544 4.175408 4.372400 5.311652 3.029788 5.231805 1.095273 5.546727 4.943745 6.696622 2.149406 5.952548 6.407844 2.516192 6.216486 0.000000 2.088748 3.869309 4.942748 6.806972 2.510225 3.409326 4.062629 4.671921 2.956595 4.403005 1.097203 4.301954 4.818265 6.011258 2.141358 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6.021532 2.175374 9.060407 7.183416 6.080731 1.103211 10.471167 7.032520 4.660711 6.499707 6.746280 3.106568 2.535260 9.048497 8.874991 8.217776 7.160236 5.869251 5.589360 1.793245 0.000000 4.700261 2.661594 8.189691 7.106010 4.907643 3.991815 6.800705 6.187002 6.255883 4.804583 6.023185 2.175469 9.062401 7.185889 6.082164 1.103211 10.472744 7.034997 4.661354 6.745358 6.504502 2.536404 3.106529 8.869975 9.056625 8.220693 7.161742 5.591468 5.869658 1.793202 1.788696 0.000000 7.218001 8.677027 3.382888 7.243450 6.424001 7.335596 4.605932 5.787528 5.014757 7.042187 6.797076 9.725790 2.168938 6.022923 8.183171 11.053860 1.105151 4.480740 7.925524 6.279074 6.276100 9.709337 9.707604 2.533893 2.533236 5.246225 8.213037 8.789756 8.791489 11.891583 11.214708 11.215486 0.000000 7.198995 8.193781 2.663285 5.987820 6.174968 6.811439 4.002582 4.904218 4.805187 6.255098 7.097909 9.058250 2.176044 4.845390 8.573281 10.471741 1.103086 4.613192 7.002861 6.534304 6.776741 9.043232 8.860553 3.105372 2.532556 3.967352 8.795621 9.199165 9.023808 11.209945 10.640841 10.792016 1.792187 0.000000 7.196242 8.188238 2.663929 5.979836 6.171514 6.806188 3.999499 4.898612 4.803146 6.248859 7.097496 9.052352 2.176109 4.838901 8.573292 10.466482 1.103057 4.613157 6.995568 6.777196 6.534407 8.857085 9.034345 2.532668 3.105239 3.961855 8.796788 9.023200 9.198901 11.204319 10.785379 10.637857 1.792236 1.789173 0.000000 0.4796187 0.3080419 0.1889394 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= 200 200 200 200 200 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 9591 NPrTT= 48616 LenC2= 8486 LenP2D= 27015. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 2.72D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 197 198 199 199 199 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -805.646247640519 -805.680817405826 -0.034569765307 -805.873555354870 -0.192737949044 -803.140788769487 2.732766585383 -805.703475349961 -2.562686580474 -805.963903685175 -0.260428335214 -805.978252751748 -0.014349066573 -805.979589119458 -0.001336367710 -805.979956275816 -0.000367156357 -805.979965822382 -0.000009546566 -805.980028891175 -0.000063068793 -805.980028765278 0.000000125897 -805.980029198592 -0.000000433314 -805.980029217253 -0.000000018661 -805.980029233231 -0.000000015978 -805.980029234617 -0.000000001386 -805.980029234762 -0.000000000146 -805.980029234737 0.000000000025 -805.980029234757 -0.000000000020 -805.980029235 19 8.034862582364e+02 -4.344421248128e+03 1.504116050984e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886761. IVT= 148812 IEndB= 148812 NGot= 2818572288 MDV= 2591120296 LenX= 2591120296 LenY= 2591077419 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.32208590e-01 -1.96210621e+00 -1.47473403e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.025671737 0.012733826 0.018333130 0.024670655 -0.014728979 0.022199444 -0.027532350 0.018639954 0.015802832 0.004975361 0.048060155 -0.006184903 -0.012927711 -0.011760926 0.002779712 -0.011187670 0.020447293 -0.000828889 0.018286861 -0.012468437 0.002639602 -0.010101678 0.011196494 -0.000486872 -0.003159379 -0.004308061 -0.000545481 0.007992014 -0.001636279 0.003193730 0.004241665 -0.021289669 -0.013647052 0.010253610 0.014361165 -0.017298617 -0.008722362 -0.019797522 -0.015129088 -0.013148217 -0.023960593 0.002196325 0.005682852 0.002018769 0.004670571 0.004821262 -0.002476616 0.004956044 -0.005326454 0.003770257 0.003921971 -0.000292489 -0.004889799 0.001000021 -0.002989212 0.005229607 -0.000962489 -0.005622549 -0.008857560 -0.000038766 -0.005699844 0.002883878 -0.005759258 -0.006587586 -0.002060326 -0.005585943 -0.002799680 0.009465020 -0.002513352 0.007040883 0.001226352 -0.004792117 0.002947424 -0.009711512 0.000615972 -0.005632602 -0.007300122 0.000752136 0.000458821 -0.005768834 -0.004612539 0.002620428 0.004891075 -0.002908033 0.001903423 -0.002937141 0.004875000 0.002104377 0.004103825 -0.005690189 0.002841363 0.003364310 0.004267649 0.001103256 -0.006146753 -0.001585450 -0.001453046 -0.005050883 -0.004575151 -0.003481038 -0.002475247 0.004620883 -0.000952124 0.005233280 -0.003680831 0.048060155 0.010628989 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -806.019833196263 -806.019885402718 -0.000052206455 -806.019885322193 0.000000080525 -806.019885698640 -0.000000376447 -806.019885759484 -0.000000060844 -806.019885774441 -0.000000014957 -806.019885775433 -0.000000000992 -806.019885775465 -0.000000000032 -806.019885775485 -0.000000000020 -806.019885775 9 8.021587546946e+02 -4.274306148727e+03 1.470082074621e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886761. IVT= 148812 IEndB= 148812 NGot= 2818572288 MDV= 2591120296 LenX= 2591120296 LenY= 2591077419 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= 21321 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.802565 -18.799624 -18.785676 -18.737313 -9.980352 -9.976794 -9.967545 -9.967482 -9.963899 -9.960986 -9.951476 -9.917258 -9.909635 -9.907680 -9.901531 -9.900302 -9.889263 -0.984483 -0.976171 -0.959637 -0.924458 -0.784413 -0.726633 -0.708320 -0.697836 -0.686107 -0.656260 -0.607617 -0.583434 -0.569950 -0.560645 -0.531098 -0.514530 -0.498107 -0.473879 -0.451048 -0.447928 -0.441971 -0.438987 -0.425026 -0.404797 -0.384682 -0.378715 -0.375145 -0.362391 -0.360111 -0.353265 -0.350499 -0.349333 -0.342747 -0.340407 -0.336447 -0.329246 -0.323333 -0.315187 -0.299852 -0.299521 -0.289946 -0.277294 -0.275965 -0.243289 -0.216401 -0.184161 -0.176119 -0.082267 -0.026191 0.010432 0.031964 0.041562 0.070547 0.075487 0.078385 0.082103 0.091112 0.102068 0.104680 0.118663 0.124074 0.139300 0.147497 0.148147 0.150103 0.158274 0.160161 0.165680 0.166565 0.167014 0.174817 0.176128 0.176453 0.179845 0.188576 0.188747 0.199579 0.203886 0.221632 0.229075 0.242720 0.257299 0.258144 0.261919 0.269174 0.271940 0.272594 0.273047 0.279302 0.280430 0.287369 0.290071 0.297105 0.300610 0.310575 0.313527 0.320468 0.337396 0.344452 0.352420 0.375539 0.379851 0.391847 0.394958 0.407010 0.409323 0.411165 0.420036 0.425398 0.428708 0.435742 0.455586 0.463952 0.493909 0.499898 0.520474 0.546616 0.561250 0.573244 0.583285 0.596088 0.623966 0.652663 0.664877 0.706031 0.734671 0.737725 0.763108 0.775059 0.788168 0.825404 0.825757 0.843620 0.855105 0.870505 0.871338 0.882757 0.903543 0.915524 0.931571 0.938738 0.955580 0.970452 1.012898 1.033935 1.051469 1.057176 1.064140 1.068167 1.072168 1.072891 1.074986 1.077673 1.083804 1.091800 1.091974 1.097454 1.138420 1.160307 1.191061 1.217054 1.264025 1.275138 1.289131 1.303003 1.344195 1.369956 1.476617 1.679779 1.744921 1.812867 1.845056 22.262180 22.483151 22.495127 22.506406 22.522047 22.575653 22.616405 22.620208 22.626446 22.635444 22.708557 22.712393 22.796192 41.528756 41.550615 41.571424 41.586718 29.115659 29.115942 29.115979 29.117876 15.955372 15.955519 15.959588 15.959426 15.955029 15.955572 15.959448 15.953098 15.952494 15.953076 15.956291 15.956256 15.956317 2.487613 2.525607 2.570534 2.651406 1.629707 1.599389 1.561160 1.549503 1.674800 1.760769 1.503806 1.691653 1.547284 1.618567 1.497997 1.553653 1.601175 1.564106 1.636612 1.529098 1.047649 1.043887 1.036124 1.280369 1.563504 1.491655 1.100057 1.453527 1.325390 1.207695 1.544680 1.310928 1.363467 1.569696 1.205404 1.290172 1.857758 1.243471 1.588927 1.937971 2.170692 1.674187 2.271546 1.937413 1.640556 2.284781 1.990490 1.880663 1.733406 1.901295 2.105814 2.090615 2.045078 1.239965 1.219759 1.278167 1.151962 1.149577 1.200179 1.979520 1.509641 1.468423 1.116395 1.296389 1.445438 1.187116 1.305705 1.138866 1.384207 1.199760 1.023656 1.236374 1.136778 1.629475 1.400439 1.115936 1.862406 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5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13235 0.85930 0.94871 0.90778 1.14514 0.98619 1.29282 0.33633 0.15282 0.45965 1.13235 0.85932 0.94678 0.91006 1.05277 1.06225 1.31010 0.27116 0.22868 0.46807 1.13232 0.85936 0.94287 0.90929 1.06377 1.06065 1.30746 0.27952 0.24075 0.46923 1.13255 0.85916 0.97631 0.86601 1.34141 1.06424 0.95258 0.45937 0.22610 0.36364 1.17442 0.81385 0.77174 0.34665 0.85335 0.86971 0.81331 0.06497 -0.09550 0.19558 1.17435 0.81394 0.76602 0.31250 0.79254 0.92212 0.84947 0.00843 -0.07650 0.20982 1.17444 0.81379 0.76942 0.35555 0.77609 0.94757 0.80591 0.03177 -0.10160 0.19505 1.17427 0.81390 0.74484 0.47213 0.91026 0.89585 0.83054 -0.12151 -0.22981 0.24637 1.17420 0.81411 0.73704 0.53533 0.89168 0.93521 0.84828 0.06301 0.16637 0.33112 1.17429 0.81398 0.74436 0.57619 0.90491 0.95690 0.77755 0.10277 0.18900 0.26171 1.17442 0.81420 0.74829 0.61114 0.93484 0.68114 0.96369 0.11152 0.03179 0.17308 1.17442 0.81420 0.74795 0.61066 0.91501 0.69946 0.96590 0.07582 0.05650 0.18012 1.17443 0.81420 0.74800 0.60877 0.91561 0.69945 0.96376 0.08026 0.06048 0.17353 1.17459 0.81391 0.78869 0.49587 0.97212 0.86035 0.66334 0.19260 0.08721 0.18221 1.17421 0.81433 0.72517 0.69283 0.86937 0.91089 0.94057 0.13328 0.18151 0.23948 1.17422 0.81433 0.72504 0.69120 0.85679 0.92598 0.93677 0.11997 0.20424 0.23699 1.17421 0.81433 0.72508 0.69258 0.85385 0.92727 0.93927 0.11508 0.20502 0.23715 0.51675 0.21461 0.50831 0.19595 0.51447 0.27625 0.51446 0.27630 0.51435 0.27345 0.51435 0.27342 0.51469 0.27735 0.51473 0.27739 0.51199 0.28171 0.50745 0.28661 0.50796 0.25529 0.50796 0.25534 0.50759 0.28504 0.50854 0.26009 0.50853 0.26005 0.50741 0.28424 0.50814 0.25686 0.50815 0.25686 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.221094 -0.241528 -0.265207 -0.241376 0.191917 0.227315 0.232017 0.263158 -0.496350 -0.501661 -0.244117 -0.240049 -0.238496 -0.230901 -0.681641 -0.685525 -0.683845 0.268642 0.295749 0.209285 0.209246 0.212196 0.212229 0.207960 0.207885 0.206298 0.205940 0.236753 0.236691 0.207369 0.231373 0.231428 0.208348 0.235004 0.234990 0.00000 3.81880782e-01 -2.48556960e+00 -2.08577380e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9706 -6.3177 -0.0530 6.3920 -95.5065 -96.3118 -102.3754 18.0038 -0.1109 2.1265 2.5581 1.7528 -4.3109 18.0038 -0.1109 2.1265 -45.5126 -91.0810 99.4650 53.1082 -21.3937 30.6675 -9.2431 1.7305 30.4558 -5.3897 -4184.1622 -2996.0370 -206.2362 -17.9311 13.0895 14.7409 17.2862 5.4819 -13.8751 -1122.2672 -747.1944 -516.9570 3.9224 -16.6826 -60.9155 0 -806.0198858 8.699E-9 6.351E-5 1.9018899,1.303128,-3.2050179,13.3853696,-0.0824581,1.5809966 C01 [X(C13H18O4)] 0.3818808 -2.4855696 -0.0208577 @ -0.000126421 0.000117396 0.000004968 -0.000110104 -0.000084079 0.000021044 0.000152985 0.000070000 -0.000118796 0.000018503 0.000092848 0.000067643 0.000108993 -0.000249735 -0.000021859 0.000128164 0.000225730 -0.000002209 -0.000235364 0.000030500 0.000093622 -0.000082340 -0.000119198 0.000070958 0.000064441 0.000038288 -0.000080585 0.000116312 -0.000015805 -0.000009247 -0.000024594 -0.000013896 -0.000008138 -0.000019341 0.000019000 -0.000016484 0.000043975 -0.000010842 0.000053919 0.000014271 -0.000033135 -0.000171718 -0.000034764 -0.000018417 0.000018997 -0.000044643 0.000015829 -0.000002071 0.000027636 -0.000031898 0.000017222 -0.000029256 -0.000048234 0.000039887 -0.000002204 0.000021299 0.000014961 0.000009508 -0.000028808 -0.000000030 -0.000008796 0.000022954 0.000010818 0.000008613 -0.000004330 0.000000150 -0.000002055 0.000011636 0.000002072 -0.000012324 0.000002495 0.000001960 0.000009566 -0.000005235 -0.000010853 -0.000003389 -0.000025826 0.000048798 -0.000000421 -0.000016452 0.000005340 0.000015071 0.000009558 -0.000015376 0.000010961 0.000009113 0.000001571 0.000012586 0.000015174 0.000004713 0.000017782 -0.000018521 0.000003971 0.000007257 -0.000014710 -0.000014482 -0.000009201 -0.000007970 -0.000001813 -0.000011504 0.000019750 0.000003894 -0.000009905 0.000025523 -0.000012849 220.1366999999999 AuxInfo=1/0/N:17,16,15,13,12,11,10,9,14,8,7,6,5,4,3,2,1/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:35OOOO1C3C3C3C3C3C3CCCC3CCCHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s3;s7;s5s7;s6s8;s1;s2;s3;s4s8;s11;s12;s13;s9;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2102 CBGUSER 000105686 EM64L-G09RevD.01 4-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C13H18O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 220.1366999999999 0 1 AuxInfo=1/0/N:17,16,15,13,12,11,10,9,14,8,7,6,5,4,3,2,1/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:35OOOO1C3C3C3C3C3C3CCCC3CCCHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s3;s7;s5s7;s6s8;s1;s2;s3;s4s8;s11;s12;s13;s9;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20911.inp" -scrdir="/scratch/" chk=000105686-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 000105686 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000302 0.000083 0.018094 0.005119 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.672562e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1196.0454703985 206 480 206 64 64 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 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.1366999999999 AuxInfo=1/0/N:17,16,15,13,12,11,10,9,14,8,7,6,5,4,3,2,1/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:35OOOO1C3C3C3C3C3C3CCCC3CCCHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s3;s7;s5s7;s6s8;s1;s2;s3;s4s8;s11;s12;s13;s9;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.648047 0.000000 4.955348 5.649639 0.000000 6.458637 5.231531 4.099869 0.000000 1.391244 2.403519 3.758365 5.113662 0.000000 2.393350 1.399165 4.252649 4.280961 1.437250 0.000000 3.754548 4.247620 1.402517 3.702796 2.453882 2.851723 0.000000 4.230922 3.782142 2.406302 2.420138 2.842095 2.468778 1.424124 0.000000 2.478060 3.711489 2.480161 4.881283 1.414204 2.473587 1.417305 2.462267 0.000000 3.675808 2.489169 3.710091 2.880495 2.440781 1.400643 2.452025 1.423531 2.822860 0.000000 1.478941 4.125869 5.220952 7.519276 2.464128 3.756465 4.304308 5.151768 2.887263 4.903950 0.000000 4.125943 1.477984 6.505536 5.065677 3.750783 2.449728 5.146776 4.306197 4.922585 2.882668 5.603332 0.000000 5.218344 6.512410 1.476412 5.575271 4.300267 5.166704 2.475311 3.762084 2.886169 4.927081 5.057416 7.561690 0.000000 5.703878 4.990292 2.831380 1.268943 4.316077 3.801300 2.532755 1.474318 3.824498 2.501123 6.603514 5.190364 4.307252 0.000000 2.409241 4.750901 6.745873 8.834250 3.721060 4.789619 5.792823 6.531430 4.381910 6.083694 1.525538 6.161537 6.545176 8.001268 0.000000 4.782342 2.410462 7.922248 6.551855 4.806032 3.719125 6.537167 5.800356 6.118818 4.380478 6.186547 1.525737 8.885183 6.715997 6.387521 0.000000 6.744053 7.927027 2.410521 6.149511 5.791671 6.551310 3.734797 4.805647 4.382698 6.118332 6.544175 8.881311 1.526160 4.940523 8.008948 10.261675 0.000000 2.738163 4.572717 2.746603 5.845192 2.169974 3.458829 2.182643 3.453356 1.091114 3.913917 2.543088 5.881349 2.550101 4.711482 4.059880 6.975685 4.066751 0.000000 4.578594 2.804112 4.547135 2.498423 3.453669 2.189088 3.418572 2.141820 3.915987 1.094477 5.893867 2.598293 5.865849 2.641521 6.978656 4.112956 6.946946 5.007093 0.000000 2.121399 4.626286 4.940961 7.537290 2.749363 4.088756 4.179879 5.155603 2.829871 5.090386 1.109608 6.078196 4.643822 6.552987 2.189706 6.756556 6.081849 2.303766 6.114246 0.000000 2.121647 4.627624 4.944851 7.539675 2.751384 4.090733 4.183056 5.158499 2.832738 5.092783 1.109639 6.080778 4.643838 6.555953 2.189440 6.759468 6.080921 2.305883 6.116374 1.805067 0.000000 4.619123 2.121754 6.438858 4.647995 4.074869 2.729698 5.143031 4.172792 5.101083 2.820606 6.074704 1.109531 7.574981 4.888911 6.731429 2.190584 8.822003 6.100816 2.345071 6.619980 6.372601 0.000000 4.616573 2.121670 6.433558 4.646654 4.071501 2.727178 5.138525 4.169066 5.096820 2.817969 6.071269 1.109518 7.571727 4.885657 6.728212 2.190450 8.819443 6.096618 2.344572 6.366087 6.619084 1.800308 0.000000 4.938272 6.445319 2.120486 6.045007 4.173000 5.166280 2.759167 4.088745 2.828289 5.105184 4.643110 7.576128 1.109677 4.796949 6.082465 8.828587 2.188485 2.310522 6.089386 4.407510 4.019945 7.537090 7.746740 0.000000 4.942868 6.453209 2.120365 6.053818 4.178858 5.174075 2.764522 4.096400 2.832497 5.113773 4.644051 7.584081 1.109683 4.804383 6.082687 8.835683 2.188240 2.311049 6.098737 4.020802 4.406298 7.757696 7.542437 1.804633 0.000000 6.298529 5.939168 2.420741 2.071480 4.915462 4.661946 2.713201 2.197103 4.125298 3.474072 7.005237 6.257157 3.812736 1.112244 8.473273 7.781809 4.142316 4.826081 3.741181 6.853767 6.856900 5.965982 5.962205 4.417842 4.423544 0.000000 3.382972 5.833540 7.223945 9.682527 4.593703 5.775394 6.430842 7.320647 5.017423 7.013633 2.168881 7.257168 6.803050 8.770889 1.105225 7.488229 8.187438 4.478203 7.956015 2.537156 2.535843 7.808210 7.804881 6.284375 6.282806 9.142487 0.000000 2.658679 4.655314 7.197580 9.004118 3.985288 4.878972 6.170402 6.784473 4.800787 6.209915 2.174610 5.987031 7.096341 8.248277 1.102911 6.072226 8.571143 4.604471 7.030556 3.105404 2.533243 6.465787 6.707132 6.532884 6.776181 8.788807 1.793179 0.000000 2.659951 4.656200 7.195472 9.003663 3.985256 4.879140 6.169143 6.783591 4.799880 6.209653 2.174758 5.986740 7.096377 8.247236 1.102928 6.071449 8.571724 4.603654 7.030584 2.532856 3.105354 6.709631 6.462300 6.775863 6.534366 8.787437 1.793235 1.787770 0.000000 5.860424 3.383096 8.668839 6.803657 5.783251 4.583805 7.314768 6.424810 7.039594 5.008237 7.279640 2.168236 9.725872 7.159196 7.489653 1.105182 11.049035 7.948511 4.518023 7.829943 7.833104 2.534930 2.535671 9.712571 9.719955 8.258093 8.589076 7.154787 7.153794 0.000000 4.699438 2.662531 8.185989 7.104508 4.905998 3.990792 6.797824 6.184608 6.253370 4.803121 6.021531 2.175374 9.060407 7.183416 6.080731 1.103210 10.471168 7.032520 4.660712 6.499707 6.746281 3.106569 2.535260 9.048497 8.874991 8.217776 7.160236 5.869251 5.589360 1.793244 0.000000 4.700260 2.661594 8.189691 7.106010 4.907644 3.991814 6.800705 6.187001 6.255883 4.804583 6.023184 2.175469 9.062400 7.185889 6.082164 1.103211 10.472743 7.034997 4.661354 6.745358 6.504502 2.536404 3.106529 8.869976 9.056625 8.220693 7.161741 5.591467 5.869658 1.793203 1.788697 0.000000 7.218001 8.677027 3.382887 7.243449 6.424000 7.335596 4.605931 5.787528 5.014756 7.042186 6.797077 9.725789 2.168938 6.022923 8.183171 11.053859 1.105151 4.480740 7.925524 6.279073 6.276100 9.709337 9.707603 2.533892 2.533236 5.246225 8.213037 8.789757 8.791489 11.891583 11.214708 11.215485 0.000000 7.198995 8.193781 2.663286 5.987820 6.174967 6.811440 4.002582 4.904219 4.805187 6.255098 7.097909 9.058250 2.176044 4.845390 8.573281 10.471742 1.103087 4.613192 7.002862 6.534304 6.776742 9.043233 8.860553 3.105371 2.532557 3.967352 8.795621 9.199165 9.023808 11.209945 10.640841 10.792016 1.792187 0.000000 7.196241 8.188237 2.663929 5.979835 6.171513 6.806188 3.999499 4.898612 4.803146 6.248858 7.097496 9.052351 2.176109 4.838900 8.573292 10.466482 1.103057 4.613156 6.995568 6.777196 6.534407 8.857085 9.034345 2.532667 3.105240 3.961855 8.796788 9.023200 9.198901 11.204318 10.785378 10.637856 1.792236 1.789173 0.000000 C13H18O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.1366999999999 AuxInfo=1/0/N:17,16,15,13,12,11,10,9,14,8,7,6,5,4,3,2,1/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:35OOOO1C3C3C3C3C3C3CCCC3CCCHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s3;s7;s5s7;s6s8;s1;s2;s3;s4s8;s11;s12;s13;s9;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4796188 0.3080419 0.1889394 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= 9591 NPrTT= 48616 LenC2= 8486 LenP2D= 27015. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 2.72D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 199 199 199 199 199 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -805.699012708471 -805.805401759793 -0.106389051322 -805.876564205717 -0.071162445923 -803.326521020814 2.550043184903 -805.758694526538 -2.432173505724 -805.999634337452 -0.240939810914 -806.015446484742 -0.015812147290 -806.018995291268 -0.003548806526 -806.019894668934 -0.000899377666 -806.019940279486 -0.000045610552 -806.019941677993 -0.000001398507 -806.019861460073 0.000080217920 -806.019861525665 -0.000000065592 -806.019861619537 -0.000000093872 -806.019861725243 -0.000000105706 -806.019861739087 -0.000000013843 -806.019861739724 -0.000000000637 -806.019861739880 -0.000000000156 -806.019861739918 -0.000000000038 -806.019861739942 -0.000000000024 -806.019861740 20 8.021589020632e+02 -4.274306487958e+03 1.470082253757e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231887105. IVT= 149156 IEndB= 149156 NGot= 2818572288 MDV= 2591119952 LenX= 2591119952 LenY= 2591077075 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= 21321 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 2818571728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231748261. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 9.09D-15 1.00D-09 XBig12= 6.14D+02 1.95D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 9.09D-15 1.00D-09 XBig12= 2.80D+02 3.23D+00. 105 vectors produced by pass 2 Test12= 9.09D-15 1.00D-09 XBig12= 8.30D-01 9.38D-02. 105 vectors produced by pass 3 Test12= 9.09D-15 1.00D-09 XBig12= 3.52D-04 1.80D-03. 64 vectors produced by pass 4 Test12= 9.09D-15 1.00D-09 XBig12= 4.08D-08 2.41D-05. 8 vectors produced by pass 5 Test12= 9.09D-15 1.00D-09 XBig12= 3.80D-12 1.74D-07. 2 vectors produced by pass 6 Test12= 9.09D-15 1.00D-09 XBig12= 2.29D-15 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 494 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 215.495 8.151 211.762 0.062 -0.018 90.947 355.724 43.067 439.665 0.298 -0.063 144.567 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1630.500S Fri Aug 4 09:08:04 2017 -18.80257 -18.79962 -18.78567 -18.73732 -9.98035 -9.97679 -9.96754 -9.96748 -9.96390 -9.96099 -9.95148 -9.91725 -9.90963 -9.90767 -9.90153 -9.90030 -9.88926 -0.98448 -0.97617 -0.95963 -0.92446 -0.78442 -0.72663 -0.70832 -0.69784 -0.68611 -0.65626 -0.60762 -0.58343 -0.56995 -0.56065 -0.53110 -0.51453 -0.49811 -0.47388 -0.45105 -0.44793 -0.44197 -0.43899 -0.42502 -0.40480 -0.38468 -0.37871 -0.37514 -0.36239 -0.36011 -0.35326 -0.35050 -0.34933 -0.34274 -0.34041 -0.33645 -0.32925 -0.32333 -0.31519 -0.29985 -0.29952 -0.28995 -0.27730 -0.27596 -0.24328 -0.21640 -0.18416 -0.17612 -0.08227 -0.02619 0.01043 0.03196 0.04156 0.07055 0.07548 0.07839 0.08210 0.09112 0.10207 0.10468 0.11867 0.12410 0.13930 0.14749 0.14815 0.15011 0.15828 0.16017 0.16568 0.16657 0.16702 0.17482 0.17613 0.17645 0.17984 0.18857 0.18875 0.19958 0.20388 0.22161 0.22907 0.24278 0.25730 0.25815 0.26190 0.26917 0.27197 0.27260 0.27304 0.27928 0.28045 0.28738 0.29009 0.29712 0.30059 0.31059 0.31353 0.32044 0.33755 0.34443 0.35240 0.37554 0.37985 0.39186 0.39496 0.40711 0.40936 0.41118 0.42002 0.42539 0.42873 0.43576 0.45558 0.46396 0.49391 0.49989 0.52048 0.54662 0.56126 0.57324 0.58327 0.59608 0.62397 0.65257 0.66486 0.70599 0.73466 0.73774 0.76311 0.77505 0.78820 0.82539 0.82573 0.84360 0.85510 0.87051 0.87134 0.88274 0.90356 0.91554 0.93159 0.93873 0.95558 0.97049 1.01293 1.03393 1.05147 1.05719 1.06417 1.06817 1.07217 1.07290 1.07499 1.07769 1.08381 1.09181 1.09201 1.09747 1.13844 1.16020 1.19106 1.21704 1.26403 1.27514 1.28914 1.30300 1.34424 1.36995 1.47662 1.67981 1.74493 1.81285 1.84507 22.26219 22.48315 22.49514 22.50640 22.52205 22.57566 22.61641 22.62022 22.62645 22.63544 22.70856 22.71240 22.79620 41.52876 41.55061 41.57142 41.58672 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.221035 -0.241535 -0.265210 -0.241379 0.191812 0.227076 0.231952 0.263373 -0.496158 -0.501783 -0.244056 -0.239935 -0.238415 -0.230886 -0.681662 -0.685521 -0.683768 0.268611 0.295714 0.209280 0.209241 0.212170 0.212203 0.207940 0.207866 0.206301 0.205937 0.236748 0.236685 0.207362 0.231371 0.231425 0.208315 0.234986 0.234974 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O O C C C C C C C C C C C C C -0.221035 -0.241535 -0.265210 -0.241379 0.191812 0.227076 0.231952 0.263373 -0.227547 -0.206069 0.174464 0.184438 0.177391 -0.024585 -0.002292 -0.015362 -0.005493 0.00000 -1.68694219e-01 2.50917841e+00 4.40101549e-04 2.15494957e+02 8.15135670e+00 2.11761834e+02 6.24860119e-02 -1.83927735e-02 9.09471609e+01 -7.5016 -4.3807 -1.7679 -0.0003 -0.0002 0.0006 30.4710 46.4109 69.7948 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.4349 46.3255 69.7871 91.1091 93.9939 98.2090 105.9253 107.2470 126.9420 134.9769 171.5201 205.8578 210.7497 237.7245 238.9963 240.8382 259.3911 265.2485 285.3815 316.9641 332.6973 393.5281 428.5236 469.3390 501.8019 520.0623 577.0745 650.2481 678.9799 688.0372 734.3149 738.8167 818.5226 823.4185 826.5502 828.9357 849.5093 876.3150 893.0425 903.6707 946.4309 990.1468 1027.7686 1034.8032 1035.4471 1111.0805 1115.4532 1116.4718 1117.5077 1133.6591 1135.2387 1135.9973 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