Gaussian 09 GINC-KIMIK2110 CBGUSER 000150937 EM64L-G09RevD.01 2-Sep-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 200.14859999999993 0 1 AuxInfo=1/0/N:15,16,13,11,9,12,14,3,5,4,7,10,6,8,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:26O1OCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s6s7;s4;s2s6;s5;s7;s9;s10s13;s11;s12s15;s3;s3;s9;s11;s12;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27310.inp" -scrdir="/scratch/" chk=000150937.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 000150937 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 2 3 3 3 3 4 4 5 5 6 6 7 7 9 9 10 11 11 12 12 13 13 14 15 15 16 8 10 26 4 5 17 18 6 9 7 11 8 10 8 12 13 19 14 15 20 16 21 14 22 23 16 24 25 1.225 1.3635 0.9687 1.5039 1.504 1.0975 1.0976 1.3989 1.4038 1.3989 1.4038 1.4788 1.4012 1.4788 1.4011 1.395 1.0876 1.3943 1.395 1.0876 1.3944 1.0867 1.392 1.086 1.0868 1.392 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 4 4 4 5 5 17 3 3 6 3 3 7 4 4 8 5 5 8 1 1 6 4 4 13 2 2 6 5 5 15 7 7 16 9 9 14 10 10 13 11 11 16 12 12 15 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 26 5 17 18 17 18 18 6 9 9 7 11 11 8 10 10 8 12 12 6 7 7 13 19 19 6 14 14 15 20 20 16 21 21 14 22 22 13 23 23 16 24 24 15 25 25 110.8127 115.604 108.1448 108.1382 108.1427 108.1397 108.4877 122.3855 118.8098 118.8047 122.3891 118.8072 118.8037 120.0733 120.4615 119.4652 120.0672 120.46 119.4728 121.5423 118.9767 119.4808 120.7654 120.131 119.1036 122.8522 117.1328 120.015 120.7651 120.1317 119.1032 120.0245 121.4252 118.5503 119.9409 119.9957 120.0633 120.0124 120.4526 119.535 119.9461 119.996 120.058 120.0006 119.99 120.0094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 5 5 17 17 18 18 4 4 17 17 18 18 3 3 9 9 3 3 6 6 3 3 11 11 3 3 7 7 4 4 10 10 4 4 8 8 5 5 12 12 5 5 8 8 4 4 19 19 2 2 6 6 5 5 20 20 7 7 21 21 9 9 22 22 11 11 24 24 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 10 10 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 11 11 11 11 8 8 8 8 10 10 10 10 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 16 16 16 16 6 14 6 9 6 9 6 9 7 11 7 11 7 11 8 10 8 10 13 19 13 19 8 12 8 12 15 20 15 20 1 7 1 7 2 14 2 14 1 6 1 6 16 21 16 21 14 22 14 22 13 23 13 23 16 24 16 24 15 25 15 25 10 23 10 23 12 25 12 25 -0.1235 179.8696 -0.0944 179.937 -121.4537 58.5777 121.256 -58.7126 0.0749 -179.9466 121.4354 -58.5862 -121.2746 58.7038 0.0327 -179.969 -179.9987 -0.0004 179.9797 -0.0141 0.01 -179.9838 0.0052 179.9882 -179.9733 0.0098 -179.9987 0.0055 -0.0195 179.9847 179.9294 0.0527 -0.069 -179.9456 179.9836 -0.0094 -0.0181 179.9889 -179.9514 -0.0716 0.0653 179.9451 0.0141 -179.9961 179.9973 -0.0129 -0.0099 179.9976 179.984 -0.0085 -179.9838 0.0119 0.0096 -179.9948 0.0052 -179.9967 -179.999 -0.001 -0.0287 179.9918 179.9813 0.0017 0.0 -179.9957 179.9925 -0.0032 0.019 179.9986 -179.979 0.0006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 156 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= 6786 NPrTT= 35346 LenC2= 6282 LenP2D= 21679. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 3.32D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00784 0.01341 0.01388 0.01403 0.01631 0.01649 0.01827 0.01849 0.02093 0.02093 0.02103 0.02112 0.02119 0.02137 0.02166 0.02167 0.02171 0.02171 0.02181 0.02181 0.04002 0.06255 0.09518 0.10647 0.11530 0.13998 0.15379 0.16000 0.16000 0.16000 0.16002 0.16019 0.16919 0.21529 0.21980 0.22116 0.22583 0.23195 0.23590 0.24335 0.24822 0.25010 0.26679 0.30835 0.31486 0.32415 0.33728 0.33951 0.34693 0.35077 0.35109 0.35193 0.35218 0.35273 0.35282 0.35315 0.38203 0.39784 0.41062 0.41671 0.42345 0.44670 0.45225 0.45707 0.45926 0.45980 0.46514 0.46806 0.51345 0.60818 0.78054 0.84902 RFO step: Lambda=-1.00953677D-05. 1 2 0.00104889 0.00000089 0.00000095 0.00000037 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 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 2.45877 2.59452 1.96500 2.86948 2.86599 2.09714 2.09718 2.70173 2.66112 2.68901 2.67718 2.76925 2.73174 2.79898 2.68723 2.68011 2.07071 2.67438 2.66353 2.07268 2.65432 2.06805 2.65706 2.07040 2.06581 2.68093 2.07024 2.06894 1.86009 2.03140 1.89835 1.89820 1.89822 1.89806 1.82897 2.10663 2.09167 2.08488 2.12095 2.09123 2.07100 2.11859 2.08627 2.07832 2.10391 2.10025 2.07902 2.10352 2.09478 2.08489 2.10101 2.09036 2.09182 2.11387 2.07386 2.09545 2.10995 2.08319 2.09004 2.10052 2.05718 2.12549 2.11575 2.08553 2.08191 2.08301 2.07015 2.13003 2.09790 2.09149 2.09380 2.08675 2.10020 2.09624 -0.00032 3.14125 -0.00067 3.14105 -2.15117 0.99055 2.14950 -0.99196 0.00058 -3.14112 2.15115 -0.99055 -2.14966 0.99182 0.00041 -3.14135 -3.14132 0.00011 3.14143 -0.00015 -0.00003 3.14157 -0.00021 3.14145 3.14148 -0.00003 -3.14146 0.00012 0.00003 -3.14158 3.14149 -0.00001 0.00006 -3.14143 3.14144 -0.00012 -0.00031 3.14131 -3.14159 -0.00009 -0.00007 3.14143 0.00002 3.14159 -3.14150 0.00007 -0.00004 3.14157 3.14155 -0.00003 -3.14151 0.00006 0.00006 -3.14156 0.00000 -3.14158 -3.14158 0.00002 0.00001 -3.14159 -3.14156 0.00002 0.00002 -3.14155 -3.14158 0.00003 -0.00002 3.14158 3.14157 -0.00002 -0.00054 0.00079 0.00019 0.00019 0.00036 0.00000 0.00000 -0.00016 0.00009 0.00019 0.00005 -0.00070 -0.00043 0.00026 -0.00005 0.00029 0.00006 0.00018 0.00023 0.00006 0.00022 0.00003 0.00030 0.00007 0.00006 0.00013 0.00007 0.00008 0.00118 -0.00014 0.00004 0.00004 0.00005 0.00004 -0.00001 -0.00008 0.00031 -0.00023 -0.00002 0.00001 0.00001 0.00037 0.00062 -0.00098 -0.00009 0.00004 0.00005 -0.00099 0.00103 -0.00003 -0.00013 0.00004 0.00009 -0.00024 0.00052 -0.00028 -0.00002 -0.00002 0.00004 -0.00001 0.00007 -0.00007 0.00008 -0.00003 -0.00006 -0.00006 0.00005 0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00004 0.00004 0.00003 0.00004 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00091 0.00098 0.00018 0.00010 0.00000 0.00027 0.00027 0.00006 -0.00006 0.00020 0.00000 -0.00130 0.00035 -0.00021 0.00039 0.00010 0.00002 0.00011 -0.00003 0.00010 -0.00010 0.00010 0.00009 0.00013 0.00001 0.00025 0.00008 0.00004 0.00112 0.00012 0.00019 0.00017 0.00021 0.00020 -0.00102 -0.00055 0.00048 0.00007 -0.00024 0.00035 -0.00012 0.00071 -0.00012 -0.00059 0.00012 -0.00003 -0.00009 -0.00104 0.00120 -0.00017 -0.00004 -0.00017 0.00022 -0.00051 0.00036 0.00015 0.00011 -0.00022 0.00010 0.00009 -0.00108 0.00099 0.00020 -0.00003 -0.00017 -0.00025 -0.00053 0.00078 0.00009 -0.00010 0.00001 -0.00015 0.00016 0.00000 0.00040 0.00052 0.00001 0.00004 -0.00050 -0.00047 0.00051 0.00054 0.00005 -0.00001 0.00056 0.00049 -0.00043 -0.00049 -0.00006 -0.00003 -0.00009 -0.00006 -0.00003 -0.00001 0.00000 0.00001 -0.00007 -0.00009 -0.00001 -0.00003 0.00006 0.00006 0.00000 -0.00001 0.00049 0.00004 0.00046 0.00002 0.00021 0.00009 0.00024 0.00012 -0.00042 0.00002 -0.00040 0.00004 0.00004 0.00001 0.00002 -0.00001 0.00004 0.00000 0.00002 -0.00002 -0.00017 -0.00011 -0.00005 0.00001 0.00001 0.00000 0.00002 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00007 0.00003 -0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00208 -0.00034 -0.00065 0.00036 0.00090 -0.00037 -0.00037 -0.00031 0.00027 -0.00010 0.00004 0.00125 -0.00087 0.00082 -0.00068 0.00025 0.00013 0.00010 0.00051 -0.00001 0.00050 -0.00001 0.00030 0.00001 0.00013 -0.00016 0.00008 0.00016 0.00292 -0.00061 -0.00019 -0.00014 -0.00016 -0.00012 0.00145 0.00075 -0.00015 -0.00060 0.00039 -0.00048 0.00009 -0.00032 0.00139 -0.00107 -0.00007 0.00019 -0.00012 -0.00020 0.00033 -0.00014 -0.00023 0.00021 0.00002 0.00068 0.00022 -0.00091 -0.00014 0.00005 0.00009 -0.00011 0.00189 -0.00178 0.00007 0.00001 -0.00008 0.00027 0.00089 -0.00116 -0.00017 0.00021 -0.00004 0.00013 -0.00042 0.00029 -0.00006 -0.00016 0.00002 -0.00004 0.00083 0.00077 -0.00070 -0.00076 -0.00002 0.00005 -0.00085 -0.00077 0.00071 0.00079 -0.00014 -0.00007 -0.00008 -0.00001 0.00006 0.00005 0.00000 -0.00001 0.00014 0.00012 0.00006 0.00004 -0.00009 -0.00007 -0.00001 0.00001 -0.00047 0.00026 -0.00054 0.00018 -0.00008 0.00002 0.00000 0.00010 0.00047 -0.00026 0.00048 -0.00024 -0.00006 0.00000 -0.00008 -0.00002 0.00000 0.00002 0.00001 0.00003 0.00007 0.00005 -0.00003 -0.00004 -0.00001 0.00000 -0.00003 -0.00001 0.00004 0.00002 -0.00002 -0.00004 0.00002 0.00003 0.00000 0.00002 -0.00001 0.00001 -0.00002 0.00000 -0.00117 0.00064 -0.00047 0.00047 0.00090 -0.00010 -0.00010 -0.00026 0.00022 0.00010 0.00005 -0.00006 -0.00053 0.00061 -0.00029 0.00035 0.00015 0.00021 0.00048 0.00009 0.00041 0.00009 0.00039 0.00014 0.00014 0.00009 0.00016 0.00020 0.00404 -0.00049 0.00000 0.00003 0.00005 0.00007 0.00043 0.00020 0.00033 -0.00053 0.00015 -0.00013 -0.00002 0.00039 0.00127 -0.00166 0.00005 0.00016 -0.00021 -0.00123 0.00153 -0.00030 -0.00027 0.00004 0.00024 0.00017 0.00059 -0.00076 -0.00002 -0.00017 0.00019 -0.00001 0.00081 -0.00079 0.00027 -0.00003 -0.00025 0.00002 0.00036 -0.00038 -0.00008 0.00011 -0.00003 -0.00002 -0.00026 0.00028 0.00034 0.00036 0.00004 0.00001 0.00033 0.00030 -0.00019 -0.00022 0.00003 0.00004 -0.00029 -0.00028 0.00028 0.00029 -0.00021 -0.00010 -0.00017 -0.00007 0.00003 0.00003 -0.00001 0.00000 0.00007 0.00003 0.00006 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00030 -0.00008 0.00020 0.00013 0.00011 0.00023 0.00021 0.00004 -0.00024 0.00009 -0.00019 -0.00002 0.00001 -0.00006 -0.00003 0.00004 0.00002 0.00003 0.00001 -0.00010 -0.00006 -0.00008 -0.00004 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00002 -0.00003 0.00000 -0.00004 0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00000 2.45760 2.59516 1.96454 2.86995 2.86689 2.09705 2.09708 2.70147 2.66134 2.68911 2.67723 2.76919 2.73121 2.79960 2.68694 2.68046 2.07086 2.67459 2.66401 2.07277 2.65473 2.06814 2.65745 2.07053 2.06595 2.68102 2.07040 2.06914 1.86413 2.03091 1.89834 1.89823 1.89826 1.89814 1.82940 2.10683 2.09200 2.08436 2.12110 2.09111 2.07098 2.11899 2.08753 2.07667 2.10396 2.10042 2.07881 2.10229 2.09631 2.08459 2.10074 2.09039 2.09206 2.11404 2.07445 2.09470 2.10992 2.08303 2.09024 2.10050 2.05799 2.12470 2.11602 2.08550 2.08166 2.08302 2.07051 2.12965 2.09782 2.09160 2.09377 2.08672 2.09994 2.09652 0.00003 -3.14157 -0.00064 3.14105 -2.15085 0.99084 2.14931 -0.99219 0.00061 -3.14107 2.15086 -0.99082 -2.14939 0.99212 0.00020 -3.14145 -3.14149 0.00004 3.14146 -0.00012 -0.00004 3.14157 -0.00014 3.14148 3.14154 -0.00002 -3.14149 0.00011 0.00002 -3.14157 3.14151 0.00030 -0.00002 -3.14124 3.14157 -0.00001 -0.00008 3.14152 -3.14154 -0.00033 0.00002 3.14123 0.00000 -3.14158 -3.14157 0.00004 0.00000 3.14159 3.14158 -0.00002 3.14158 0.00000 -0.00002 3.14159 0.00001 -3.14158 -3.14159 0.00001 0.00003 -3.14158 -3.14158 -0.00001 0.00003 -3.14159 -3.14156 0.00002 -0.00003 3.14158 3.14156 -0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001181 0.000234 0.006672 0.001049 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.914261e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 2 3 3 3 3 4 4 5 5 6 6 7 7 9 9 10 11 11 12 12 13 13 14 15 15 16 8 10 26 4 5 17 18 6 9 7 11 8 10 8 12 13 19 14 15 20 16 21 14 22 23 16 24 25 1.3011 1.373 1.0398 1.5185 1.5166 1.1098 1.1098 1.4297 1.4082 1.423 1.4167 1.4654 1.4456 1.4812 1.422 1.4183 1.0958 1.4152 1.4095 1.0968 1.4046 1.0944 1.4061 1.0956 1.0932 1.4187 1.0955 1.0948 -DE/DX = -0.0005|-DE/DX = 0.0008|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0007|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 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 10 4 4 4 5 5 17 3 3 6 3 3 7 4 4 8 5 5 8 1 1 6 4 4 13 2 2 6 5 5 15 7 7 16 9 9 14 10 10 13 11 11 16 12 12 15 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 26 5 17 18 17 18 18 6 9 9 7 11 11 8 10 10 8 12 12 6 7 7 13 19 19 6 14 14 15 20 20 16 21 21 14 22 22 13 23 23 16 24 24 15 25 25 106.5755 116.3905 108.7672 108.7587 108.7597 108.751 104.7923 120.7013 119.8437 119.455 121.5214 119.8189 118.6597 121.3865 119.5343 119.0792 120.545 120.3356 119.1193 120.5227 120.022 119.4553 120.379 119.7686 119.8524 121.1157 118.8235 120.0607 120.8911 119.3581 119.7507 120.3508 117.8676 121.7816 121.2236 119.492 119.2845 119.3474 118.6106 122.0419 120.201 119.8333 119.9657 119.5617 120.3328 120.1054 -DE/DX = 0.0012|-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 = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0006|-DE/DX = -0.001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.001|-DE/DX = 0.001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0005|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 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 26 26 5 5 17 17 18 18 4 4 17 17 18 18 3 3 9 9 3 3 6 6 3 3 11 11 3 3 7 7 4 4 10 10 4 4 8 8 5 5 12 12 5 5 8 8 4 4 19 19 2 2 6 6 5 5 20 20 7 7 21 21 9 9 22 22 11 11 24 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 10 10 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 11 11 11 11 8 8 8 8 10 10 10 10 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 16 16 16 6 14 6 9 6 9 6 9 7 11 7 11 7 11 8 10 8 10 13 19 13 19 8 12 8 12 15 20 15 20 1 7 1 7 2 14 2 14 1 6 1 6 16 21 16 21 14 22 14 22 13 23 13 23 16 24 16 24 15 25 15 25 10 23 10 23 12 25 12 -0.0181 -180.0195 -0.0387 179.9688 -123.2532 56.7542 123.1573 -56.8353 0.0333 -179.9727 123.2518 -56.7542 -123.1667 56.8273 0.0232 -179.9862 -179.9841 0.0064 179.9908 -0.0086 -0.0019 179.9987 -0.0122 179.9921 179.9937 -0.002 -179.9927 0.0068 0.0015 -179.999 179.994 -0.0004 0.0034 -179.9909 179.9914 -0.0071 -0.0179 179.9836 -179.9997 -0.0053 -0.0039 179.9904 0.001 -180.0001 -179.9948 0.0041 -0.002 179.9987 179.9974 -0.0019 180.0047 0.0034 0.0032 180.002 0.0 -179.9995 -179.9994 0.001 0.0006 -179.9999 -179.9983 0.0012 0.0013 -179.9974 -179.9994 0.0019 -0.0011 179.9994 179.9985 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 200.14859999999993 AuxInfo=1/0/N:15,16,13,11,9,12,14,3,5,4,7,10,6,8,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:26O1OCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s6s7;s4;s2s6;s5;s7;s9;s10s13;s11;s12s15;s3;s3;s9;s11;s12;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.577983 0.000000 4.170185 4.971709 0.000000 3.610888 3.694712 1.503942 0.000000 3.591493 5.159969 1.503982 2.545340 0.000000 2.362718 2.428010 2.544093 1.398884 2.908415 0.000000 2.332904 4.349360 2.544190 2.908522 1.398905 2.554584 0.000000 1.224953 2.871755 2.945448 2.493351 2.493317 1.478759 1.478787 0.000000 4.773470 4.148059 2.503455 1.403792 3.834077 2.412441 4.312306 3.772336 0.000000 2.814312 1.363488 3.825621 2.430556 4.309271 1.401191 3.830378 2.487669 2.785703 0.000000 4.744680 6.534433 2.503459 3.834052 1.403795 4.312202 2.412449 3.772323 5.001066 5.713056 0.000000 2.765526 5.217058 3.825566 4.309248 2.430441 3.830310 1.401059 2.487677 5.713030 4.974738 2.785607 0.000000 5.013509 3.634269 3.796085 2.433119 4.978407 2.791517 5.169708 4.270201 1.394996 2.413199 6.245855 6.533973 0.000000 4.207319 2.353137 4.311215 2.807844 5.168280 2.421165 4.975724 3.769711 2.412919 1.394315 6.543219 6.224218 1.392033 0.000000 4.972881 7.140524 3.796115 4.978420 2.433131 5.169645 2.791509 4.270222 6.245883 6.534017 1.395012 2.413137 7.411388 7.533796 0.000000 4.159063 6.576008 4.311359 5.168443 2.807950 4.975828 2.421268 3.769888 6.543385 6.224399 2.412975 1.394433 7.533940 7.396920 1.392008 0.000000 4.894003 5.604198 1.097533 2.120022 2.120029 3.240838 3.240795 3.696584 2.761294 4.424167 2.761316 4.423916 4.082861 4.757648 4.082796 4.757565 0.000000 4.892553 5.602617 1.097633 2.120010 2.120065 3.239715 3.239924 3.694904 2.762166 4.423085 2.762126 4.423197 4.083259 4.757234 4.083346 4.757543 1.781402 0.000000 5.734455 5.235220 2.700955 2.164779 4.186390 3.402574 4.946124 4.654460 1.087588 3.873202 5.139030 6.332064 2.145867 3.392419 6.479970 6.987257 2.693600 2.695366 0.000000 5.710304 7.288355 2.700944 4.186343 2.164796 4.946011 3.402599 4.654446 5.139013 6.332094 1.087596 3.873113 6.479931 6.987096 2.145884 3.392456 2.693703 2.695210 5.044261 0.000000 2.488216 5.065511 4.715968 4.948692 3.422763 4.189489 2.175175 2.719160 6.331740 5.113387 3.872025 1.086661 6.976475 6.457112 3.387737 2.138614 5.345313 5.344279 7.064767 4.959413 0.000000 6.079594 4.503696 4.657112 3.415104 5.943621 3.877502 6.227762 5.356192 2.154100 3.397934 7.150821 7.602295 1.085991 2.152152 8.371502 8.567435 4.822315 4.823062 2.466933 7.278830 8.061389 0.000000 4.877904 2.581816 5.397863 3.894629 6.228520 3.409512 5.944508 4.644981 3.395140 2.159003 7.612361 7.130082 2.147196 1.086805 8.567672 8.357185 5.820642 5.820180 4.283510 8.072821 7.256577 2.471819 0.000000 6.037568 8.226366 4.657111 5.943598 3.415092 6.227666 3.877466 5.356185 7.150816 7.602311 2.154094 3.397861 8.371470 8.567263 1.085963 2.152049 4.822252 4.823087 7.278838 2.466936 4.281245 9.296833 9.612771 0.000000 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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 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 -18.77560 -18.76132 -9.99282 -9.97257 -9.93185 -9.93014 -9.92126 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 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 1.13237 0.85932 0.96028 0.86101 1.33057 1.08550 1.01053 0.46462 0.19666 0.37527 1.13219 0.85953 0.94383 0.87695 1.21481 1.01276 1.26940 0.36092 0.22134 0.50731 1.17414 0.81409 0.72222 0.68129 0.87860 0.91242 0.93968 0.19363 0.16741 0.23752 1.17435 0.81372 0.75710 0.39467 0.92263 0.92562 0.75123 -0.10156 -0.26769 0.18718 1.17435 0.81372 0.75697 0.39595 0.92532 0.92577 0.74936 -0.06966 -0.25631 0.18981 1.17416 0.81375 0.74126 0.46641 0.90740 0.92626 0.84452 0.01027 -0.01458 0.27373 1.17427 0.81369 0.75149 0.46996 0.91829 0.92822 0.79835 -0.05114 -0.11949 0.23676 1.17448 0.81351 0.78730 0.35593 0.95824 0.87204 0.69701 0.04515 0.08062 0.16144 1.17428 0.81403 0.74533 0.54483 0.91743 0.93963 0.79742 0.01695 0.22045 0.25486 1.17439 0.81381 0.77662 0.28178 0.97492 0.79899 0.78788 0.02321 0.03070 0.17975 1.17433 0.81398 0.75058 0.54206 0.92352 0.94592 0.77136 0.00636 0.21795 0.24572 1.17435 0.81396 0.75575 0.53960 0.92321 0.96957 0.73392 0.03068 0.20654 0.21640 1.17440 0.81408 0.75890 0.50710 0.94595 0.93538 0.73594 0.08185 0.01200 0.23605 1.17429 0.81407 0.74881 0.54084 0.93747 0.92514 0.79306 0.16656 0.03900 0.24500 1.17439 0.81408 0.75853 0.51361 0.94790 0.93205 0.74058 0.12968 -0.00870 0.23337 1.17436 0.81410 0.75440 0.52291 0.94317 0.92936 0.75860 0.09943 -0.00014 0.24029 0.50991 0.23783 0.50986 0.23782 0.52080 0.23535 0.52070 0.23244 0.51454 0.19848 0.51998 0.24219 0.51423 0.22314 0.52016 0.24128 0.51992 0.23864 0.46974 0.14407 -2.1877 4.0218 0.0064 4.5783 -81.4143 -88.3305 -95.5500 5.1944 0.0068 -0.0119 7.0173 0.1011 -7.1184 5.1944 0.0068 -0.0119 -31.6732 22.1454 0.0154 -14.5020 20.4326 -0.0376 2.5391 -4.7333 0.0437 -0.0367 -2994.4038 -1131.9307 -107.7143 96.0701 -0.0083 27.4661 -0.1241 -0.0114 0.0144 -731.0317 -651.9196 -219.3362 -0.0257 0.0620 -8.8569 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 0 200.14859999999993 AuxInfo=1/0/N:15,16,13,11,9,12,14,3,5,4,7,10,6,8,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:26O1OCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s6s7;s4;s2s6;s5;s7;s9;s10s13;s11;s12s15;s3;s3;s9;s11;s12;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.527093 0.000000 4.269794 5.017030 0.000000 3.704523 3.745920 1.518462 0.000000 3.699333 5.198581 1.516616 2.579358 0.000000 2.403570 2.454788 2.562529 1.429696 2.925382 0.000000 2.411475 4.349948 2.565448 2.939191 1.422965 2.544797 0.000000 1.301125 2.869232 2.968674 2.524640 2.522088 1.465426 1.481159 0.000000 4.854394 4.207765 2.533174 1.408206 3.876594 2.450942 4.347347 3.802866 0.000000 2.832404 1.372961 3.883683 2.484206 4.370681 1.445574 3.860955 2.509243 2.834929 0.000000 4.853741 6.579525 2.538504 3.884803 1.416705 4.341971 2.442454 3.807380 5.065134 5.787091 0.000000 2.826523 5.213264 3.867822 4.360797 2.467986 3.836107 1.422021 2.503177 5.768795 5.012360 2.820683 0.000000 5.063237 3.680985 3.841274 2.452452 5.031347 2.828561 5.203248 4.293657 1.418254 2.435228 6.321030 6.584371 0.000000 4.247103 2.400292 4.377675 2.859306 5.241421 2.478324 5.022983 3.807347 2.460870 1.415219 6.633556 6.282596 1.406056 0.000000 5.069522 7.173024 3.841291 5.037583 2.458464 5.197340 2.823077 4.304060 6.317228 6.603225 1.409478 2.439637 7.488928 7.622625 0.000000 4.230952 6.587069 4.366996 5.233340 2.850493 4.996802 2.452262 3.797008 6.616850 6.279760 2.451742 1.404607 7.605182 7.474615 1.418686 0.000000 5.024937 5.681939 1.109760 2.149787 2.148080 3.289413 3.290058 3.750760 2.797493 4.509469 2.800857 4.492684 4.142723 4.845316 4.139095 4.834282 0.000000 5.024054 5.681080 1.109779 2.149692 2.147980 3.288782 3.289491 3.749977 2.797908 4.508852 2.801217 4.492162 4.142873 4.845036 4.139227 4.834042 1.758427 0.000000 5.828360 5.303328 2.732508 2.171641 4.230677 3.445765 4.988706 4.692073 1.095773 3.930593 5.207557 6.396864 2.181583 3.447361 6.558518 7.070843 2.718550 2.719519 0.000000 5.826270 7.343307 2.732392 4.232895 2.175701 4.981221 3.437067 4.693530 5.202033 6.411925 1.096815 3.917481 6.559054 7.081927 2.173454 3.443877 2.716651 2.717503 5.111027 0.000000 2.455914 4.980265 4.726109 4.950503 3.443111 4.133342 2.162085 2.674342 6.332590 5.074578 3.914493 1.094363 6.959876 6.440740 3.445494 2.188546 5.389064 5.388392 7.080577 5.011302 0.000000 6.135797 4.561317 4.709763 3.439492 6.005067 3.924143 6.271338 5.389263 2.177550 3.426190 7.236331 7.663216 1.095607 2.164345 8.460527 8.650344 4.884967 4.885322 2.503065 7.368341 8.054831 0.000000 4.884554 2.611962 5.470772 3.952350 6.300553 3.460974 5.982402 4.670970 3.461559 2.163229 7.701914 7.173243 2.191575 1.093182 8.650287 8.421454 5.918578 5.918262 4.362670 8.171757 7.218080 2.522110 0.000000 6.141757 8.268536 4.711097 6.011684 3.447331 6.265941 3.918593 5.399582 7.232931 7.682374 2.173277 3.432504 8.461550 8.667756 1.095524 2.182988 4.882700 4.883011 7.368466 2.498748 4.356478 9.399064 9.708022 0.000000 4.886912 7.352019 5.461783 6.299726 3.945317 5.968234 3.446632 4.675503 7.691713 7.183904 3.442988 2.173671 8.641814 8.434511 2.183921 1.094835 5.906483 5.906224 8.163943 4.346460 2.533948 9.698913 9.342855 2.515042 0.000000 1.577119 1.039835 4.887909 3.851057 4.764054 2.428614 3.706637 2.266706 4.623403 1.944437 6.073998 4.372688 4.379662 3.245522 6.496729 5.771105 5.605327 5.604214 5.702441 6.939665 4.022822 5.353930 3.616855 7.586517 6.461822 0.000000 1.1393379 0.3970683 0.2949857 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= 175 175 175 175 175 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 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= 6786 NPrTT= 35346 LenC2= 6276 LenP2D= 21583. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 3.42D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 176 176 176 176 176 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -688.820761586274 -688.905125990738 -0.084364404464 -688.991146088487 -0.086020097750 -688.471558105809 0.519587982678 -689.012976360623 -0.541418254814 -689.062775555713 -0.049799195091 -689.063969903520 -0.001194347807 -689.064176432468 -0.000206528948 -689.064184960971 -0.000008528503 -689.064189744851 -0.000004783881 -689.064404936391 -0.000215191540 -689.064405207900 -0.000000271509 -689.064405120149 0.000000087751 -689.064405263533 -0.000000143384 -689.064405268541 -0.000000005008 -689.064405268997 -0.000000000456 -689.064405269066 -0.000000000069 -689.064405269066 0.000000000000 -689.064405269 18 6.866846425410e+02 -3.623121663574e+03 1.238755237241e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135773297. IVT= 118322 IEndB= 118322 NGot= 2818572288 MDV= 2685763772 LenX= 2685763772 LenY= 2685730931 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.60716452e-01 1.58230088e+00 2.53674197e-03 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.011617721 -0.088994898 0.000092325 0.035160682 0.000351394 -0.000008906 0.000576705 -0.008994327 0.000005889 0.005929886 0.017638735 0.000040281 -0.002154762 0.012803561 0.000033594 -0.030645276 -0.007044972 0.000094152 0.011659337 -0.000646462 0.000083090 -0.005404250 0.070128790 -0.000205088 -0.007689420 0.011092526 -0.000010578 0.015110311 -0.008574619 0.000005522 -0.001796549 0.006941506 -0.000015292 -0.009453356 -0.009365843 -0.000033025 0.004198727 0.001636636 -0.000003031 0.018085457 0.000747453 -0.000032037 -0.007309415 0.011601282 -0.000004302 -0.005030365 -0.013562461 0.000018905 -0.000674037 0.007726548 -0.002469094 -0.000674267 0.007685832 0.002452870 -0.002315099 0.005878798 -0.000006710 0.000842688 0.006468474 0.000000688 0.006527200 -0.004346266 0.000001599 0.005330885 0.003039270 -0.000003154 0.002265546 -0.005910084 0.000003924 -0.005906884 0.003049124 -0.000004619 -0.004918394 -0.003947995 -0.000005584 -0.033333071 -0.015402002 -0.000031420 0.088994898 0.015690715 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -689.079329796042 -689.079377814944 -0.000048018903 -689.079345097850 0.000032717095 -689.079397646199 -0.000052548349 -689.079399550895 -0.000001904696 -689.079648239588 -0.000248688693 -689.079648468237 -0.000000228649 -689.079648414308 0.000000053929 -689.079648586709 -0.000000172401 -689.079648600206 -0.000000013497 -689.079648600804 -0.000000000598 -689.079648601003 -0.000000000199 -689.079648601027 -0.000000000024 -689.079648601028 -0.000000000001 -689.079648601 14 6.856697068759e+02 -3.598377013752e+03 1.226973438689e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135773297. IVT= 118322 IEndB= 118322 NGot= 2818572288 MDV= 2685763772 LenX= 2685763772 LenY= 2685730931 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 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 -18.773981 -18.765427 -9.998174 -9.978526 -9.941346 -9.938850 -9.930284 -9.929165 -9.927285 -9.927120 -9.923294 -9.922407 -9.920985 -9.919596 -9.910571 -9.908635 -0.974383 -0.941782 -0.810327 -0.787665 -0.737359 -0.710918 -0.690352 -0.687627 -0.643802 -0.598264 -0.578765 -0.549070 -0.544463 -0.509424 -0.485715 -0.473200 -0.448028 -0.429160 -0.420931 -0.419993 -0.413498 -0.395389 -0.381236 -0.378538 -0.377476 -0.370484 -0.351881 -0.346919 -0.340896 -0.322540 -0.320720 -0.311309 -0.297003 -0.293151 -0.244359 -0.241221 -0.236420 -0.220214 -0.200229 -0.111492 -0.056031 -0.054541 -0.035155 0.006729 0.079687 0.086129 0.088666 0.098388 0.105405 0.105980 0.120245 0.121428 0.134147 0.138105 0.146152 0.166965 0.178797 0.185092 0.191152 0.202512 0.206840 0.209717 0.214426 0.231534 0.238818 0.239873 0.241229 0.269180 0.270057 0.273220 0.285396 0.295881 0.297218 0.312948 0.324744 0.328696 0.336565 0.343240 0.350056 0.350250 0.355682 0.360291 0.366302 0.366779 0.374836 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3.005798 2.858256 2.863502 2.836053 2.891393 2.752461 2.833095 2.789120 2.901203 2.578418 2.884184 2.659359 2.908414 2.621220 3.096395 2.902326 3.079620 2.790972 2.907542 2.813637 2.863930 3.012115 2.929627 5.189633 5.140253 57.411894 57.407095 57.413342 57.407039 57.402779 57.407558 57.413832 57.402056 57.400865 57.391807 57.396592 57.393925 57.384480 57.380707 105.841420 105.846363 6.856697068759D+02 PT1333.800S Sat Sep 2 19:48:53 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O C C C C C C C C C C C C C C H H H H H H H H H H -0.276151 -0.399033 -0.720992 0.442751 0.394711 -0.143188 0.079601 0.054278 -0.425229 0.157936 -0.391769 -0.363984 -0.201654 -0.384239 -0.235495 -0.236484 0.252256 0.252323 0.243853 0.246859 0.286981 0.237831 0.262631 0.238568 0.241447 0.386190 0.00000 -9.93885 -9.93028 -9.92917 -9.92728 -9.92712 -9.92329 -9.92241 -9.92099 -9.91960 -9.91057 -9.90863 -0.97438 -0.94178 -0.81033 -0.78766 -0.73736 -0.71092 -0.69035 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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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.77398 -18.76543 -9.99817 -9.97853 -9.94135 -9.93885 -9.93028 -9.92917 -9.92728 -9.92712 -9.92329 -9.92241 -9.92099 -9.91960 -9.91057 -9.90863 -0.97438 -0.94178 -0.81033 -0.78766 -0.73736 -0.71092 -0.69035 -0.68763 -0.64380 -0.59826 -0.57877 -0.54907 -0.54446 -0.50942 -0.48572 -0.47320 -0.44803 -0.42916 -0.42093 -0.41999 -0.41350 -0.39539 -0.38124 -0.37854 -0.37748 -0.37048 -0.35188 -0.34692 -0.34090 -0.32254 -0.32072 -0.31131 -0.29700 -0.29315 -0.24436 -0.24122 -0.23642 -0.22021 -0.20023 -0.11149 -0.05603 -0.05454 -0.03516 0.00673 0.07969 0.08613 0.08867 0.09839 0.10540 0.10598 0.12024 0.12143 0.13415 0.13811 0.14615 0.16697 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 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 1.13248 0.85925 0.96096 0.89682 1.30453 1.03979 1.03680 0.46966 0.23026 0.40729 1.13230 0.85942 0.94810 0.89871 1.20643 1.00719 1.24128 0.37012 0.23473 0.50019 1.17418 0.81411 0.71952 0.70557 0.87125 0.90602 0.93273 0.21203 0.17281 0.23180 1.17440 0.81376 0.75616 0.42607 0.91573 0.91270 0.74633 -0.10750 -0.27881 0.18933 1.17440 0.81376 0.75573 0.42934 0.91817 0.91338 0.74423 -0.07407 -0.26129 0.19262 1.17422 0.81381 0.73846 0.50308 0.89574 0.91171 0.83906 -0.01007 -0.02708 0.28248 1.17432 0.81375 0.74924 0.49463 0.90942 0.91679 0.79420 -0.05844 -0.14453 0.24123 1.17456 0.81356 0.78269 0.40291 0.95223 0.84724 0.68897 0.03193 0.05776 0.17752 1.17431 0.81406 0.74369 0.56474 0.90685 0.93371 0.79765 0.02404 0.21278 0.25888 1.17447 0.81383 0.77579 0.33077 0.95630 0.79747 0.76665 0.01792 0.02343 0.18514 1.17436 0.81401 0.74972 0.55856 0.91404 0.93977 0.76940 0.00848 0.20771 0.24912 1.17439 0.81398 0.75616 0.55585 0.91521 0.96428 0.72657 0.03215 0.19819 0.21761 1.17445 0.81410 0.75947 0.52165 0.93731 0.92756 0.72753 0.07918 0.01271 0.23840 1.17433 0.81410 0.74867 0.55385 0.92912 0.91578 0.78994 0.15898 0.04366 0.25042 1.17444 0.81411 0.75856 0.53089 0.94092 0.92035 0.73370 0.12673 -0.00911 0.23714 1.17440 0.81414 0.75381 0.54016 0.93697 0.91818 0.75429 0.09669 0.00583 0.24345 0.50461 0.24460 0.50459 0.24458 0.51627 0.24248 0.51606 0.24147 0.51000 0.20129 0.51567 0.25328 0.51059 0.22976 0.51553 0.25093 0.51521 0.24650 0.43709 0.17846 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 C C C C C C C C C C C C C C H H H H H H H H H H -0.337840 -0.398470 -0.740022 0.451835 0.393749 -0.121410 0.109392 0.070631 -0.430713 0.158222 -0.385173 -0.354390 -0.192365 -0.378845 -0.227723 -0.237923 0.250798 0.250830 0.241249 0.242470 0.288708 0.231055 0.259654 0.233541 0.238284 0.384455 0.00000 -9.43263231e-01 1.82288307e+00 5.54358601e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3975 4.6333 0.0014 5.2169 -80.2846 -89.5849 -96.4869 5.8613 0.0010 -0.0008 8.5009 -0.7994 -7.7015 5.8613 0.0010 -0.0008 -33.8349 32.2889 -0.0071 -18.0759 22.4233 -0.0236 2.1702 -4.0649 0.0037 -0.0086 -3012.8399 -1183.2307 -109.5494 95.0331 -0.0144 38.8492 -0.0463 -0.0227 -0.0133 -749.7220 -666.1878 -227.8166 -0.0119 0.0035 -8.9808 0 -689.0796486 3.881E-9 1.971E-4 6.3201871,-0.5943382,-5.7258488,4.3577285,0.0007398,-0.0005659 C01 [X(C14H10O2)] -0.9432632 1.8228831 0.0005544 @ 0.000766011 0.000617983 0.000021999 -0.000718970 -0.000233730 0.000018511 0.000039734 0.000286098 0.000002253 -0.000081882 -0.000135322 0.000000949 -0.000179849 -0.000101976 -0.000000104 0.000124056 0.000236195 -0.000001815 -0.000176191 0.000211519 -0.000007203 -0.000019769 -0.000728982 0.000000674 -0.000030193 0.000116834 0.000001004 0.000027308 0.000182413 0.000002139 0.000106757 0.000108207 0.000001898 0.000327195 -0.000026283 -0.000000627 0.000040246 0.000018587 -0.000001216 0.000040681 0.000036048 -0.000000709 -0.000117286 -0.000037861 -0.000000381 -0.000155358 0.000027702 0.000000723 0.000003485 0.000002413 -0.000004459 0.000003202 0.000004737 0.000001697 -0.000029000 0.000060774 0.000000023 0.000024326 0.000059162 0.000000045 -0.000063473 -0.000042757 -0.000000061 0.000067068 0.000028210 0.000000149 0.000058307 -0.000010092 0.000000230 -0.000070078 0.000026619 -0.000000047 -0.000042619 -0.000078625 -0.000000167 0.000056292 -0.000627874 -0.000035505 200.14859999999993 AuxInfo=1/0/N:15,16,13,11,9,12,14,3,5,4,7,10,6,8,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:26O1OCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s6s7;s4;s2s6;s5;s7;s9;s10s13;s11;s12s15;s3;s3;s9;s11;s12;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000150937 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C14H10O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 200.14859999999993 0 1 AuxInfo=1/0/N:15,16,13,11,9,12,14,3,5,4,7,10,6,8,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:26O1OCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s6s7;s4;s2s6;s5;s7;s9;s10s13;s11;s12s15;s3;s3;s9;s11;s12;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4238.inp" -scrdir="/scratch/" chk=000150937-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 000150937 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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| 0.000768 0.000197 0.005855 0.001633 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.896877e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 996.6542205709 180 424 180 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 0 200.14859999999993 AuxInfo=1/0/N:15,16,13,11,9,12,14,3,5,4,7,10,6,8,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:26O1OCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s6s7;s4;s2s6;s5;s7;s9;s10s13;s11;s12s15;s3;s3;s9;s11;s12;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.527093 0.000000 4.269794 5.017030 0.000000 3.704523 3.745920 1.518463 0.000000 3.699332 5.198582 1.516616 2.579358 0.000000 2.403570 2.454788 2.562529 1.429696 2.925382 0.000000 2.411475 4.349948 2.565448 2.939191 1.422964 2.544797 0.000000 1.301125 2.869233 2.968674 2.524641 2.522087 1.465426 1.481159 0.000000 4.854394 4.207765 2.533173 1.408205 3.876594 2.450942 4.347346 3.802866 0.000000 2.832404 1.372962 3.883683 2.484205 4.370681 1.445574 3.860956 2.509243 2.834929 0.000000 4.853741 6.579525 2.538503 3.884803 1.416705 4.341971 2.442454 3.807379 5.065134 5.787091 0.000000 2.826522 5.213264 3.867822 4.360798 2.467986 3.836107 1.422022 2.503177 5.768795 5.012360 2.820683 0.000000 5.063237 3.680985 3.841274 2.452451 5.031347 2.828561 5.203248 4.293657 1.418254 2.435228 6.321030 6.584371 0.000000 4.247103 2.400292 4.377675 2.859305 5.241421 2.478324 5.022983 3.807348 2.460870 1.415220 6.633556 6.282596 1.406056 0.000000 5.069522 7.173024 3.841291 5.037583 2.458464 5.197340 2.823077 4.304060 6.317228 6.603225 1.409478 2.439637 7.488928 7.622626 0.000000 4.230952 6.587069 4.366996 5.233340 2.850493 4.996801 2.452262 3.797008 6.616850 6.279760 2.451742 1.404607 7.605181 7.474615 1.418686 0.000000 5.024936 5.681939 1.109759 2.149787 2.148079 3.289413 3.290057 3.750759 2.797493 4.509469 2.800857 4.492684 4.142723 4.845316 4.139094 4.834281 0.000000 5.024054 5.681080 1.109779 2.149693 2.147980 3.288782 3.289491 3.749977 2.797908 4.508852 2.801217 4.492162 4.142873 4.845036 4.139227 4.834042 1.758427 0.000000 5.828359 5.303327 2.732508 2.171640 4.230676 3.445764 4.988705 4.692073 1.095772 3.930592 5.207557 6.396864 2.181582 3.447360 6.558518 7.070842 2.718549 2.719519 0.000000 5.826269 7.343307 2.732391 4.232895 2.175701 4.981221 3.437066 4.693529 5.202032 6.411924 1.096815 3.917481 6.559053 7.081927 2.173454 3.443877 2.716651 2.717502 5.111027 0.000000 2.455914 4.980266 4.726110 4.950504 3.443111 4.133342 2.162086 2.674342 6.332590 5.074579 3.914493 1.094363 6.959876 6.440741 3.445494 2.188546 5.389064 5.388392 7.080577 5.011301 0.000000 6.135798 4.561317 4.709764 3.439492 6.005068 3.924144 6.271338 5.389263 2.177550 3.426190 7.236332 7.663216 1.095607 2.164345 8.460528 8.650344 4.884967 4.885323 2.503065 7.368341 8.054831 0.000000 4.884555 2.611962 5.470772 3.952350 6.300553 3.460974 5.982402 4.670970 3.461559 2.163229 7.701914 7.173244 2.191575 1.093182 8.650287 8.421454 5.918578 5.918262 4.362670 8.171757 7.218080 2.522110 0.000000 6.141756 8.268535 4.711097 6.011684 3.447330 6.265940 3.918592 5.399581 7.232930 7.682374 2.173276 3.432503 8.461549 8.667756 1.095523 2.182987 4.882699 4.883011 7.368466 2.498748 4.356477 9.399064 9.708021 0.000000 4.886912 7.352019 5.461783 6.299726 3.945317 5.968234 3.446631 4.675502 7.691713 7.183903 3.442988 2.173670 8.641814 8.434511 2.183920 1.094835 5.906483 5.906224 8.163942 4.346459 2.533948 9.698913 9.342855 2.515042 0.000000 1.577120 1.039834 4.887909 3.851057 4.764054 2.428614 3.706637 2.266707 4.623403 1.944437 6.073999 4.372689 4.379662 3.245522 6.496729 5.771106 5.605327 5.604214 5.702440 6.939665 4.022823 5.353929 3.616854 7.586517 6.461822 0.000000 C14H10O2 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 0 200.14859999999993 AuxInfo=1/0/N:15,16,13,11,9,12,14,3,5,4,7,10,6,8,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:26O1OCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s6s7;s4;s2s6;s5;s7;s9;s10s13;s11;s12s15;s3;s3;s9;s11;s12;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1393380 0.3970683 0.2949857 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= 6786 NPrTT= 35346 LenC2= 6276 LenP2D= 21583. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 3.42D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 176 176 176 176 176 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -688.852656990308 -688.926920628521 -0.074263638213 -688.981769856809 -0.054849228288 -688.536096483128 0.445673373680 -689.042453377990 -0.506356894862 -689.076596970484 -0.034143592494 -689.079055129796 -0.002458159312 -689.079358931347 -0.000303801551 -689.079386647853 -0.000027716506 -689.079390658850 -0.000004010997 -689.079644252372 -0.000253593523 -689.079644483804 -0.000000231432 -689.079644467613 0.000000016191 -689.079644632692 -0.000000165079 -689.079644659020 -0.000000026328 -689.079644659622 -0.000000000603 -689.079644659790 -0.000000000168 -689.079644659830 -0.000000000040 -689.079644659818 0.000000000012 -689.079644660 19 6.856697254198e+02 -3.598376999931e+03 1.226973409281e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773233. IVT= 118258 IEndB= 118258 NGot= 939524096 MDV= 806715644 LenX= 806715644 LenY= 806682803 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= 16290 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= 939523652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135662791. 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= 16290 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= 8.49D-15 1.23D-09 XBig12= 6.64D+02 1.43D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.49D-15 1.23D-09 XBig12= 1.73D+02 2.36D+00. 78 vectors produced by pass 2 Test12= 8.49D-15 1.23D-09 XBig12= 8.09D-01 8.30D-02. 78 vectors produced by pass 3 Test12= 8.49D-15 1.23D-09 XBig12= 5.72D-04 3.60D-03. 61 vectors produced by pass 4 Test12= 8.49D-15 1.23D-09 XBig12= 8.54D-08 2.49D-05. 15 vectors produced by pass 5 Test12= 8.49D-15 1.23D-09 XBig12= 1.08D-11 2.35D-07. 2 vectors produced by pass 6 Test12= 8.49D-15 1.23D-09 XBig12= 2.91D-15 4.95D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 390 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 243.751 3.863 174.629 -0.001 -0.004 62.976 454.291 -6.606 441.760 0.000 -0.012 97.177 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1425.700S Sat Sep 2 19:55:05 2017 -18.77398 -18.76543 -9.99817 -9.97853 -9.94135 -9.93885 -9.93028 -9.92917 -9.92728 -9.92712 -9.92329 -9.92241 -9.92099 -9.91960 -9.91057 -9.90864 -0.97438 -0.94178 -0.81033 -0.78766 -0.73736 -0.71092 -0.69035 -0.68763 -0.64380 -0.59826 -0.57877 -0.54907 -0.54446 -0.50942 -0.48571 -0.47320 -0.44803 -0.42916 -0.42093 -0.41999 -0.41350 -0.39539 -0.38124 -0.37854 -0.37748 -0.37048 -0.35188 -0.34692 -0.34090 -0.32254 -0.32072 -0.31131 -0.29700 -0.29315 -0.24436 -0.24122 -0.23642 -0.22021 -0.20023 -0.11149 -0.05603 -0.05454 -0.03516 0.00673 0.07969 0.08613 0.08867 0.09839 0.10540 0.10598 0.12024 0.12143 0.13415 0.13810 0.14615 0.16697 0.17880 0.18509 0.19115 0.20251 0.20684 0.20971 0.21443 0.23153 0.23881 0.23987 0.24121 0.26918 0.27005 0.27322 0.28539 0.29588 0.29721 0.31295 0.32474 0.32870 0.33657 0.34324 0.35006 0.35025 0.35568 0.36029 0.36630 0.36677 0.37484 0.38239 0.38959 0.39589 0.40353 0.40371 0.40982 0.42595 0.43159 0.44300 0.46009 0.46466 0.47283 0.47718 0.49336 0.49604 0.50693 0.54050 0.54503 0.54940 0.57992 0.58786 0.60134 0.61633 0.61925 0.64593 0.66426 0.67500 0.70676 0.73681 0.74148 0.76892 0.78900 0.80250 0.81220 0.83185 0.86789 0.89607 0.91699 0.93382 0.94648 0.96489 0.97717 0.98855 0.99770 1.00294 1.04124 1.06867 1.07566 1.08221 1.12960 1.14404 1.15351 1.18251 1.19465 1.20913 1.23184 1.27299 1.30984 1.42930 1.45520 1.45915 1.68283 1.77386 22.25162 22.43163 22.50784 22.54924 22.56226 22.59086 22.60828 22.64597 22.67788 22.70379 22.70908 22.72823 22.77486 22.78073 41.54505 41.55368 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 C C C C C C C C C C C C C C H H H H H H H H H H -0.337833 -0.398470 -0.740071 0.451847 0.393768 -0.121335 0.109389 0.070577 -0.430724 0.158214 -0.385175 -0.354368 -0.192364 -0.378859 -0.227730 -0.237917 0.250805 0.250836 0.241251 0.242469 0.288699 0.231053 0.259657 0.233542 0.238281 0.384457 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 O O C C C C C C C C C C C C C C -0.337833 -0.014013 -0.238430 0.451847 0.393768 -0.121335 0.109389 0.070577 -0.189473 0.158214 -0.142705 -0.065669 0.038689 -0.119202 0.005812 0.000364 0.00000 9.68251363e-01 -1.80973931e+00 5.54349468e-04 2.43751074e+02 3.86294553e+00 1.74628863e+02 -8.94858436e-04 -4.12710768e-03 6.29758174e+01 -16.7547 -0.0011 -0.0006 -0.0002 5.0259 7.8328 42.5671 94.9645 151.9419 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 42.4776 94.9578 151.9417 200.8431 210.8453 213.0303 257.4602 336.9919 354.6868 415.2376 420.1173 448.0318 475.9611 493.3012 505.6037 558.2156 561.8112 587.2581 628.9025 663.7305 664.5606 723.9818 743.9472 775.9059 791.3923 801.4753 835.3628 874.1964 891.5541 915.3221 951.5002 961.4825 980.0063 982.3892 1006.9796 1009.6907 1038.8174 1060.4732 1100.2516 1168.0352 1173.8287 1175.5489 1198.1338 1205.5349 1210.9317 1248.0080 1282.3150 1302.0729 1333.9360 1370.0339 1395.7077 1405.2985 1421.4237 1442.1686 1454.0604 1458.7341 1481.9326 1548.9373 1579.9691 1593.7497 1617.3254 1637.5307 2716.6005 2960.0711 2997.1091 3121.5357 3128.5135 3140.9136 3150.0500 3156.3086 3171.4746 3179.3629 3.7885 4.9503 4.5935 2.7033 4.3767 5.1310 5.9150 6.5125 6.0686 11.4224 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