Gaussian 09 GINC-KIMIK2063 CBGUSER 000036654 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 128.08440000000002 0 1 AuxInfo=1/0/N:9,5,3,4,7,8,6,10,2,1/CRV:5.3,7.3,8.3,9.1/rA:22OO1CCCC3C3CCC3HHHHHHHHHHHH/rB:;;s3;s3;s1s4;s6;s7;s5;s1s2s8;s3;s3;s4;s4;s5;s5;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6361.inp" -scrdir="/scratch/" chk=000036654.chk nprocshared=4 mem=3GB #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 000036654 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 7 7 8 8 8 9 9 9 6 10 10 4 5 11 12 6 13 14 9 15 16 7 8 17 10 18 19 20 21 22 1.3896 1.3739 1.2248 1.5288 1.529 1.0975 1.0974 1.4917 1.0969 1.097 1.5205 1.0963 1.0961 1.3265 1.4722 1.0793 1.5079 1.092 1.092 1.0946 1.0948 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 4 4 5 5 11 3 3 3 6 6 13 3 3 3 9 9 15 1 1 4 6 6 8 7 7 7 10 10 18 5 5 5 20 20 21 1 1 2 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 5 11 12 11 12 12 6 13 14 13 14 14 9 15 16 15 16 16 4 7 7 8 17 17 10 18 19 18 19 19 20 21 22 21 22 22 2 8 8 103.3223 111.2637 109.8122 110.0114 109.5715 109.157 106.9234 111.886 109.8338 109.4732 108.7091 110.1427 106.6552 111.5019 109.8791 109.8468 109.048 109.2267 107.2362 117.1387 115.2325 127.6287 109.0152 125.8408 125.144 99.5694 111.7374 111.7466 110.5182 110.522 112.1004 110.2566 111.0159 110.9906 108.0724 108.0884 108.3108 123.3167 112.8606 123.8227 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 6 6 5 5 5 11 11 11 12 12 12 4 4 4 11 11 11 12 12 12 3 3 13 13 14 14 3 3 3 15 15 15 16 16 16 1 1 4 4 6 6 6 17 17 17 7 7 18 18 19 19 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 6 6 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 4 7 2 8 6 13 14 6 13 14 6 13 14 9 15 16 9 15 16 9 15 16 1 7 1 7 1 7 20 21 22 20 21 22 20 21 22 8 17 8 17 10 18 19 10 18 19 1 2 1 2 1 2 -179.9984 0.0144 -179.9791 -0.0218 178.6233 57.8015 -58.9876 -59.8924 179.2858 62.4968 57.5266 -63.2952 179.9157 -178.4859 -57.4588 60.2835 59.8895 -179.0835 -61.3411 -56.8902 64.1369 -178.1208 -61.8491 118.1363 59.6234 -120.3912 176.1448 -3.8698 -179.8966 60.3666 -60.1562 58.5926 -61.1441 178.333 -58.3057 -178.0424 61.4347 -0.0012 179.9598 -179.9868 -0.0258 -0.0112 116.7247 -116.755 -179.9726 -63.2367 63.2836 0.0209 179.9779 -117.632 62.325 117.6856 -62.3573 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 125 132 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 22 22 22 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= 3570 NPrTT= 18012 LenC2= 3357 LenP2D= 11799. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 2.07D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00347 0.00384 0.00487 0.00868 0.01016 0.01615 0.01865 0.02289 0.03148 0.03582 0.03605 0.04112 0.04856 0.04881 0.05476 0.05554 0.05602 0.05711 0.06279 0.08213 0.08375 0.08695 0.09630 0.10590 0.12100 0.12227 0.12752 0.15635 0.15997 0.16000 0.16046 0.16639 0.21756 0.21920 0.22031 0.22830 0.25221 0.26022 0.29316 0.29649 0.29972 0.30779 0.32176 0.33783 0.33913 0.33977 0.34002 0.34066 0.34104 0.34181 0.34265 0.34285 0.34436 0.34610 0.34655 0.36142 0.41972 0.44697 0.60616 0.92692 RFO step: Lambda=-1.04712105D-06. 1 2 0.00101029 0.00000098 0.00000136 0.00000107 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.73408 2.72113 2.33637 2.93681 2.91898 2.09434 2.09100 2.82730 2.09585 2.09031 2.91700 2.09615 2.09649 2.56847 2.85621 2.05793 2.90102 2.09094 2.09080 2.08866 2.09008 2.09049 1.88192 1.95611 1.90839 1.90234 1.91466 1.91626 1.86372 1.98230 1.89361 1.91936 1.90360 1.89188 1.86982 1.96565 1.90494 1.91015 1.91131 1.91269 1.85585 1.99987 1.94937 2.33394 1.91116 2.18647 2.18556 1.80622 1.98987 1.99013 1.90723 1.90704 1.86153 1.94473 1.93641 1.93835 1.88177 1.88145 1.87843 2.12562 1.87611 2.28145 3.13930 0.00112 -3.13938 -0.00099 3.09627 0.97645 -1.06344 -1.05994 3.10342 1.06353 0.97147 -1.14835 3.09494 3.13397 -1.02257 1.00185 1.01059 3.13724 -1.12153 -1.03240 1.09425 3.11867 -1.07225 2.06496 1.04199 -2.10399 3.07222 -0.07376 3.13444 1.03752 -1.05093 1.01140 -1.08552 3.10922 -1.01807 -3.11498 1.07975 -0.00076 3.14146 -3.13806 0.00416 0.00012 2.06986 -2.06953 3.14109 -1.07235 1.07144 0.00054 3.13855 -2.12555 1.01246 2.12686 -1.01832 -0.00028 0.00015 0.00009 -0.00006 0.00005 0.00004 0.00003 0.00008 0.00002 0.00001 0.00003 0.00001 0.00003 0.00022 0.00036 0.00000 0.00006 -0.00005 -0.00002 0.00004 0.00004 0.00003 0.00007 0.00002 -0.00002 0.00001 0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00003 0.00001 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00001 0.00016 0.00007 -0.00023 -0.00009 0.00003 0.00006 -0.00008 0.00002 -0.00004 -0.00003 0.00007 0.00006 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00003 -0.00003 -0.00007 0.00006 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00004 -0.00004 0.00002 0.00003 -0.00005 0.00001 -0.00006 0.00008 -0.00003 0.00012 -0.00012 0.00003 -0.00053 -0.00091 0.00020 0.00001 0.00017 -0.00001 0.00001 0.00011 0.00006 -0.00013 0.00013 -0.00004 -0.00002 0.00013 0.00053 0.00001 0.00032 -0.00015 -0.00012 0.00001 -0.00002 -0.00001 0.00018 0.00019 -0.00005 0.00021 -0.00013 -0.00019 -0.00004 -0.00001 0.00020 0.00004 0.00012 -0.00034 -0.00002 0.00005 0.00001 0.00001 -0.00007 -0.00012 0.00012 0.00057 0.00023 -0.00081 -0.00034 0.00008 0.00026 -0.00025 -0.00037 -0.00038 -0.00017 0.00023 0.00091 -0.00001 0.00005 0.00007 -0.00008 -0.00008 0.00005 0.00041 0.00018 -0.00060 -0.00051 -0.00073 -0.00188 0.00131 0.00091 0.00061 0.00049 0.00083 0.00053 0.00042 0.00087 0.00057 0.00046 0.00050 0.00045 0.00061 0.00053 0.00048 0.00063 0.00076 0.00071 0.00087 -0.00038 -0.00009 -0.00004 0.00025 -0.00018 0.00011 0.00010 0.00017 0.00004 0.00010 0.00018 0.00004 0.00007 0.00014 0.00000 -0.00019 0.00033 -0.00047 0.00004 0.00095 0.00040 0.00103 0.00044 -0.00011 0.00051 -0.00137 0.00221 -0.00072 0.00287 -0.00184 0.00174 -0.00034 0.00088 -0.00008 -0.00027 -0.00002 0.00011 0.00005 0.00018 -0.00001 0.00013 -0.00005 0.00004 0.00006 0.00017 0.00067 -0.00005 -0.00012 -0.00001 -0.00004 0.00010 0.00010 0.00006 -0.00001 -0.00007 -0.00011 -0.00004 0.00017 -0.00009 0.00016 -0.00009 -0.00007 0.00003 -0.00002 0.00001 0.00015 -0.00025 0.00004 0.00003 0.00004 0.00000 0.00016 0.00031 0.00006 -0.00036 0.00008 -0.00008 0.00000 -0.00016 0.00008 -0.00017 -0.00007 -0.00004 0.00034 -0.00026 0.00007 0.00003 0.00002 0.00008 0.00007 -0.00025 0.00003 0.00022 -0.00014 -0.00029 -0.00013 0.00005 -0.00084 -0.00071 -0.00087 -0.00076 -0.00063 -0.00079 -0.00065 -0.00052 -0.00068 -0.00081 -0.00089 -0.00066 -0.00073 -0.00081 -0.00058 -0.00097 -0.00105 -0.00082 -0.00091 -0.00071 -0.00107 -0.00087 -0.00089 -0.00070 -0.00103 -0.00093 -0.00109 -0.00095 -0.00085 -0.00101 -0.00117 -0.00107 -0.00123 0.00040 0.00005 0.00021 -0.00014 -0.00035 -0.00050 -0.00011 0.00001 -0.00014 0.00025 0.00017 0.00037 0.00020 0.00040 -0.00014 0.00005 -0.00087 -0.00004 0.00012 -0.00027 0.00015 0.00010 0.00007 0.00029 0.00005 0.00001 0.00008 0.00000 0.00004 0.00030 0.00119 -0.00004 0.00019 -0.00016 -0.00016 0.00011 0.00008 0.00005 0.00017 0.00012 -0.00017 0.00017 0.00004 -0.00028 0.00012 -0.00009 0.00013 0.00007 0.00010 -0.00034 0.00013 -0.00019 0.00005 0.00004 -0.00003 -0.00012 0.00028 0.00088 0.00029 -0.00117 -0.00026 -0.00001 0.00027 -0.00041 -0.00029 -0.00055 -0.00024 0.00019 0.00125 -0.00027 0.00013 0.00010 -0.00006 0.00000 0.00012 0.00017 0.00021 -0.00038 -0.00065 -0.00102 -0.00201 0.00137 0.00006 -0.00011 -0.00038 0.00007 -0.00009 -0.00037 0.00022 0.00005 -0.00023 -0.00031 -0.00044 -0.00005 -0.00020 -0.00033 0.00005 -0.00021 -0.00034 0.00005 -0.00129 -0.00080 -0.00110 -0.00062 -0.00108 -0.00059 -0.00093 -0.00076 -0.00106 -0.00085 -0.00068 -0.00097 -0.00110 -0.00093 -0.00123 0.00022 0.00038 -0.00026 -0.00010 0.00061 -0.00010 0.00092 0.00045 -0.00025 0.00077 -0.00120 0.00258 -0.00052 0.00327 -0.00199 0.00180 2.73321 2.72109 2.33649 2.93655 2.91913 2.09444 2.09107 2.82759 2.09590 2.09032 2.91708 2.09615 2.09652 2.56877 2.85740 2.05789 2.90121 2.09077 2.09064 2.08877 2.09016 2.09054 1.88209 1.95623 1.90822 1.90251 1.91470 1.91598 1.86384 1.98220 1.89375 1.91944 1.90370 1.89154 1.86996 1.96546 1.90499 1.91018 1.91128 1.91257 1.85613 2.00075 1.94966 2.33277 1.91090 2.18646 2.18583 1.80581 1.98958 1.98958 1.90699 1.90724 1.86278 1.94445 1.93654 1.93844 1.88171 1.88145 1.87855 2.12579 1.87633 2.28107 3.13865 0.00009 -3.14139 0.00038 3.09633 0.97635 -1.06382 -1.05987 3.10333 1.06316 0.97169 -1.14830 3.09472 3.13366 -1.02300 1.00180 1.01038 3.13691 -1.12148 -1.03261 1.09391 3.11871 -1.07353 2.06415 1.04088 -2.10461 3.07115 -0.07435 3.13350 1.03676 -1.05198 1.01055 -1.08619 3.10825 -1.01917 -3.11591 1.07853 -0.00054 -3.14135 -3.13831 0.00406 0.00073 2.06977 -2.06861 3.14154 -1.07261 1.07221 -0.00066 3.14113 -2.12607 1.01573 2.12487 -1.01652 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000364 0.000066 0.003905 0.001010 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.405623e-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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 7 7 8 8 8 9 9 9 6 10 10 4 5 11 12 6 13 14 9 15 16 7 8 17 10 18 19 20 21 22 1.4468 1.44 1.2364 1.5541 1.5447 1.1083 1.1065 1.4961 1.1091 1.1061 1.5436 1.1092 1.1094 1.3592 1.5114 1.089 1.5352 1.1065 1.1064 1.1053 1.106 1.1062 -DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0004|-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 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 6 4 4 4 5 5 11 3 3 3 6 6 13 3 3 3 9 9 15 1 1 4 6 6 8 7 7 7 10 10 18 5 5 5 20 20 21 1 1 2 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 5 11 12 11 12 12 6 13 14 13 14 14 9 15 16 15 16 16 4 7 7 8 17 17 10 18 19 18 19 19 20 21 22 21 22 22 2 8 8 107.826 112.077 109.3426 108.9963 109.702 109.7936 106.7834 113.5772 108.496 109.9714 109.0682 108.3968 107.1331 112.6237 109.1447 109.4434 109.51 109.5891 106.3324 114.584 111.6906 133.7251 109.5014 125.2754 125.2232 103.4887 114.0109 114.0262 109.2762 109.2656 106.6579 111.4246 110.9483 111.059 107.8174 107.7993 107.6259 121.7889 107.4933 130.7174 -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 = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0001|-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 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 10 10 6 6 5 5 5 11 11 11 12 12 12 4 4 4 11 11 11 12 12 12 3 3 13 13 14 14 3 3 3 15 15 15 16 16 16 1 1 4 4 6 6 6 17 17 17 7 7 18 18 19 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 6 6 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 4 7 2 8 6 13 14 6 13 14 6 13 14 9 15 16 9 15 16 9 15 16 1 7 1 7 1 7 20 21 22 20 21 22 20 21 22 8 17 8 17 10 18 19 10 18 19 1 2 1 2 1 179.8685 0.064 -179.8734 -0.0565 177.4033 55.9466 -60.9306 -60.7304 177.813 60.9358 55.6609 -65.7957 177.3271 179.563 -58.5888 57.4018 57.9025 179.7507 -64.2588 -59.1524 62.6958 178.6864 -61.4351 118.3134 59.7015 -120.55 176.0254 -4.226 179.59 59.4457 -60.2136 57.9489 -62.1954 178.1452 -58.331 -178.4754 61.8653 -0.0434 -180.0078 -179.7973 0.2383 0.007 118.5943 -118.5753 179.9713 -61.4413 61.389 0.0312 179.8259 -121.785 58.0097 121.8598 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.08440000000002 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5.652900 4.923602 4.860828 7.246886 7.255451 2.767639 1.774900 0.000000 6.443312 8.556237 3.533388 4.767229 2.202442 6.052289 7.166349 8.253988 1.105271 7.794561 3.820414 3.824929 4.889576 4.951437 2.526300 2.530020 7.417080 8.685284 9.157216 0.000000 5.319692 7.208024 2.831916 4.277968 2.196995 5.276994 6.468070 7.302635 1.106022 6.611869 3.156159 2.623094 4.449197 4.823715 2.546826 3.107815 6.948031 7.684826 8.253869 1.786900 0.000000 5.731668 7.707848 2.839723 4.279270 2.198562 5.302313 6.255882 7.268595 1.106240 6.926138 2.619427 3.182582 4.784367 4.473154 3.108035 2.547720 6.491551 7.511016 8.267368 1.786870 1.785503 0.000000 3.1469016 0.5449547 0.4904361 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= 122 122 122 122 122 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 3570 NPrTT= 18012 LenC2= 3337 LenP2D= 11695. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 2.26D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 122 122 122 122 122 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -461.581677805983 -461.527810947646 0.053866858337 -461.757955271689 -0.230144324043 -461.756524441210 0.001430830479 -461.833775580719 -0.077251139509 -461.874154358903 -0.040378778184 -461.874241972581 -0.000087613679 -461.874544656995 -0.000302684413 -461.874547666875 -0.000003009880 -461.874444400011 0.000103266864 -461.874444332582 0.000000067428 -461.874444491463 -0.000000158881 -461.874444519552 -0.000000028089 -461.874444525236 -0.000000005684 -461.874444525532 -0.000000000296 -461.874444525554 -0.000000000021 -461.874444525565 -0.000000000012 -461.874444526 17 4.604486233036e+02 -2.109739624749e+03 6.712914070648e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31092751. IVT= 66210 IEndB= 66210 NGot= 402653184 MDV= 372551850 LenX= 372551850 LenY= 372536033 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.26936015e-01 1.53115338e+00 2.33610762e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.012518291 -0.013618881 -0.007767824 -0.013180826 -0.029183540 -0.004049559 0.005443420 -0.000926052 -0.003643170 -0.006090112 -0.005770222 -0.000314753 -0.001450255 -0.002304953 0.002742065 0.058730388 0.029056966 -0.013606891 -0.005376039 0.030943471 0.010490585 0.007434628 0.005316210 -0.000638083 0.005924713 -0.000498356 0.000043734 -0.052039211 -0.015692037 0.012223196 -0.001057235 0.001399830 0.006570834 -0.002436829 -0.005706155 -0.000471747 0.003020761 -0.002689975 -0.007581674 -0.002095645 0.005406297 0.001434837 -0.000482839 -0.000059890 -0.008079126 0.001336167 0.008295538 -0.000369014 0.003624175 0.005389334 0.000229329 -0.009740573 -0.001606808 0.005198386 -0.010991424 -0.000294500 0.000822238 0.007828015 -0.000740700 -0.000342550 -0.001076908 -0.006985660 -0.000157318 0.000157340 0.000270082 0.007266505 0.058730388 0.013000909 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -461.891774264848 -461.891802940690 -0.000028675842 -461.891797866965 0.000005073725 -461.891803697134 -0.000005830169 -461.891803850387 -0.000000153253 -461.891803879825 -0.000000029438 -461.891803882425 -0.000000002600 -461.891803882606 -0.000000000182 -461.891803882618 -0.000000000012 -461.891803882613 0.000000000005 -461.891803883 10 4.596173138580e+02 -2.087075281153e+03 6.605657534649e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31090453. IVT= 66210 IEndB= 66210 NGot= 402653184 MDV= 372551850 LenX= 372551850 LenY= 372536033 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= 7750 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 O O O O O O O O O O O O O O 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 -18.815994 -18.770793 -10.037003 -9.974156 -9.935129 -9.916556 -9.916459 -9.898308 -9.896289 -9.883933 -1.016437 -0.955323 -0.748428 -0.734037 -0.691822 -0.636831 -0.579667 -0.551408 -0.523965 -0.503521 -0.442368 -0.436981 -0.424756 -0.404113 -0.388441 -0.379448 -0.373097 -0.360927 -0.358097 -0.340470 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1.413604 1.496780 1.603386 1.468093 1.804172 1.255685 1.528117 1.230990 1.287937 1.051332 1.558870 1.073622 1.213510 1.957461 1.387141 1.486083 1.241841 1.922349 1.635924 1.389913 1.386669 1.493209 1.086027 2.409319 1.655279 2.028534 1.843548 1.972385 1.194381 1.070265 1.713934 1.181664 1.163329 1.235231 1.458726 1.159590 1.212977 1.175104 1.332644 1.154413 1.081607 1.409841 1.109453 1.380174 1.207598 1.432991 1.340375 1.694385 1.328364 1.518937 1.318732 1.256025 1.730722 1.977333 1.332344 1.829948 1.646272 1.396676 1.359186 1.804068 2.127425 1.766824 1.684136 1.939617 2.071080 2.271301 2.260522 2.564243 3.119430 2.033928 1.879675 1.792392 2.632150 2.076108 2.693125 2.327291 2.736795 2.656666 2.733942 2.817632 3.013328 2.923434 3.113268 2.936387 3.043751 3.074416 2.447804 2.676155 2.586832 2.595662 2.615092 2.621964 2.912123 2.692182 2.585627 2.872759 2.692570 2.795048 2.803299 5.072277 5.414148 57.402262 57.404218 57.414792 57.402708 57.400581 57.384567 57.375886 57.388547 105.847925 105.842036 4.596173138580D+02 PT484.200S Thu May 4 22:40:25 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 O O C C C C C C C C H H H H H H H H H H H H -0.190630 -0.166916 -0.354414 -0.527023 -0.355701 0.415595 -0.411666 -0.545147 -0.697494 0.092326 0.207007 0.224120 0.222781 0.228336 0.202667 0.199544 0.266978 0.270655 0.270992 0.219476 0.216345 0.212168 0.00000 -9.91656 -9.91646 -9.89831 -9.89629 -9.88393 -1.01644 -0.95532 -0.74843 -0.73404 -0.69182 -0.63683 -0.57967 -0.55141 -0.52397 -0.50352 -0.44237 -0.43698 -0.42476 -0.40411 -0.38844 -0.37945 -0.37310 -0.36093 -0.35810 -0.34047 -0.32679 -0.31912 -0.30704 -0.29509 -0.28969 -0.28344 -0.23541 -0.21328 -0.06177 -0.01980 0.05781 0.07886 0.08219 0.09878 0.10646 0.12003 0.12500 0.13037 0.14221 0.15041 0.15998 0.16616 0.17568 0.17787 0.18793 0.19427 0.19828 0.20653 0.22466 0.23260 0.23687 0.26036 0.26737 0.27218 0.27854 0.29836 0.30735 0.31096 0.32732 0.33192 0.34090 0.35998 0.37093 0.38214 0.40066 0.41128 0.42811 0.44783 0.45958 0.47040 0.47883 0.51513 0.52307 0.53589 0.58393 0.65231 0.67236 0.72102 0.73541 0.77590 0.79802 0.80781 0.85558 0.87624 0.91073 0.92548 0.93071 0.97476 0.99818 1.01522 1.05685 1.07572 1.08686 1.10006 1.12996 1.14707 1.16645 1.19351 1.21571 1.29190 1.32166 1.43400 1.63845 1.71709 22.36725 22.41145 22.52439 22.56250 22.61017 22.65736 22.66471 22.69869 41.50574 41.52850 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.81599 -18.77079 -10.03700 -9.97416 -9.93513 -9.91656 -9.91646 -9.89831 -9.89629 -9.88393 -1.01644 -0.95532 -0.74843 -0.73404 -0.69182 -0.63683 -0.57967 -0.55141 -0.52397 -0.50352 -0.44237 -0.43698 -0.42476 -0.40411 -0.38844 -0.37945 -0.37310 -0.36093 -0.35810 -0.34047 -0.32679 -0.31912 -0.30704 -0.29509 -0.28969 -0.28344 -0.23541 -0.21328 -0.06177 -0.01980 0.05781 0.07886 0.08219 0.09878 0.10646 0.12003 0.12500 0.13037 0.14221 0.15041 0.15998 0.16616 0.17568 0.17787 0.18793 0.19427 0.19828 0.20653 0.22466 0.23260 0.23687 0.26036 0.26737 0.27218 0.27854 0.29836 0.30735 0.31096 0.32732 0.33192 0.34090 0.35998 0.37093 0.38214 0.40066 0.41128 0.42811 0.44783 0.45958 0.47040 0.47883 0.51513 0.52307 0.53589 0.58393 0.65231 0.67236 0.72102 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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 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13247 0.85917 0.96000 0.90700 1.05473 1.11673 1.22551 0.23248 0.32066 0.45404 1.13255 0.85912 0.98288 0.84101 1.19200 1.13043 1.05113 0.34817 0.26868 0.36642 1.17431 0.81427 0.72624 0.61300 0.85466 0.90392 0.89242 0.04848 0.15962 0.15921 1.17424 0.81417 0.72406 0.66446 0.84981 0.92108 0.91620 0.06515 0.20017 0.17666 1.17431 0.81430 0.72483 0.60655 0.85451 0.89932 0.89723 0.06400 0.15210 0.15613 1.17457 0.81390 0.77964 0.32971 0.92253 0.74271 0.82435 -0.09402 -0.08179 0.17384 1.17430 0.81424 0.73967 0.52895 0.86146 0.93190 0.83882 0.05969 0.21834 0.23806 1.17421 0.81425 0.72930 0.64835 0.91861 0.85016 0.93603 0.13406 0.09170 0.23376 1.17426 0.81437 0.72473 0.68648 0.89866 0.90027 0.90197 0.19254 0.19734 0.20196 1.17470 0.81393 0.80576 0.27723 0.77717 0.90376 0.73529 0.11328 0.09423 0.15245 0.51293 0.28693 0.51180 0.26227 0.50706 0.27236 0.51058 0.26739 0.51364 0.28869 0.51437 0.29189 0.51041 0.22985 0.50152 0.23419 0.50151 0.23392 0.51116 0.27134 0.51050 0.27405 0.51070 0.27868 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 O O C C C C C C C C H H H H H H H H H H H H -0.262801 -0.172388 -0.346140 -0.506004 -0.343269 0.414574 -0.405427 -0.530433 -0.692580 0.152209 0.200138 0.225931 0.220582 0.222027 0.197669 0.193736 0.259745 0.264290 0.264571 0.217497 0.215444 0.210626 0.00000 7.07951945e-01 1.57605648e+00 2.99545992e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7994 4.0059 0.7614 4.4570 -61.6144 -63.8005 -59.6557 -9.6589 -2.8811 -0.0387 0.0758 -2.1103 2.0345 -9.6589 -2.8811 -0.0387 -20.8734 9.3854 -2.5466 2.0960 30.6235 2.0502 -14.3670 -2.4684 2.0335 0.2159 -2533.1229 -398.8736 -144.0492 -66.7237 -22.4008 5.3562 6.4038 -9.2071 2.7905 -527.3521 -430.3491 -97.9428 5.5191 -6.7074 12.9809 0 -461.8918039 2.663E-9 1.537E-4 0.0563565,-1.5689685,1.512612,-7.1811774,-2.142025,-0.0287733 C01 [X(C8H12O2)] 0.7079519 1.5760565 0.299546 @ 0.000161507 0.000328655 -0.000114284 -0.000103244 -0.000023297 -0.000156139 -0.000081574 0.000035887 -0.000032334 0.000134054 0.000086868 0.000042113 0.000034603 0.000021355 -0.000074533 -0.000077288 -0.000649920 -0.000126645 0.000256629 0.000439966 0.000053235 -0.000609438 -0.000088994 -0.000020218 -0.000046940 -0.000008300 0.000049176 0.000113102 -0.000102812 0.000426305 -0.000012393 0.000022688 0.000036100 0.000013223 -0.000033643 -0.000012649 0.000006404 -0.000015633 -0.000020916 -0.000032969 0.000022891 0.000014549 0.000004286 -0.000014898 -0.000008529 0.000007480 0.000022595 0.000029844 0.000012448 -0.000000415 -0.000012932 0.000098465 -0.000064747 -0.000020471 0.000079311 0.000040240 -0.000046761 0.000035182 0.000007096 -0.000029927 -0.000002893 -0.000037928 -0.000000298 0.000010046 0.000012344 0.000025312 128.08440000000002 AuxInfo=1/0/N:9,5,3,4,7,8,6,10,2,1/CRV:5.3,7.3,8.3,9.1/rA:22OO1CCCC3C3CCC3HHHHHHHHHHHH/rB:;;s3;s3;s1s4;s6;s7;s5;s1s2s8;s3;s3;s4;s4;s5;s5;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000036654 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C8H12O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 128.08440000000002 0 1 AuxInfo=1/0/N:9,5,3,4,7,8,6,10,2,1/CRV:5.3,7.3,8.3,9.1/rA:22OO1CCCC3C3CCC3HHHHHHHHHHHH/rB:;;s3;s3;s1s4;s6;s7;s5;s1s2s8;s3;s3;s4;s4;s5;s5;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4718.inp" -scrdir="/scratch/" chk=000036654-Freq.chk nprocshared=8 mem=31GB #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 000036654 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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| 0.000638 0.000151 0.008254 0.003318 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.106205e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 505.0003990991 124 288 124 38 38 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 22 22 22 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 0 128.08440000000002 AuxInfo=1/0/N:9,5,3,4,7,8,6,10,2,1/CRV:5.3,7.3,8.3,9.1/rA:22OO1CCCC3C3CCC3HHHHHHHHHHHH/rB:;;s3;s3;s1s4;s6;s7;s5;s1s2s8;s3;s3;s4;s4;s5;s5;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.340460 0.000000 3.060107 5.273276 0.000000 2.476448 4.789791 1.554093 0.000000 4.464153 6.715774 1.544657 2.570149 0.000000 1.446813 3.509757 2.552193 1.496141 3.914152 0.000000 2.322547 3.612699 3.696928 2.626202 5.044598 1.359178 0.000000 2.399820 2.522203 4.723432 3.831109 6.188520 2.345932 1.511441 0.000000 5.462939 7.531250 2.569649 3.952250 1.543608 5.120967 6.231588 7.252094 0.000000 1.439958 1.236356 4.358071 3.709533 5.829463 2.332871 2.392401 1.535152 6.776475 0.000000 3.436695 5.449049 1.108279 2.187336 2.183693 2.814267 3.659986 4.671261 2.801687 4.508833 0.000000 2.708147 4.731572 1.106511 2.181529 2.183553 2.769490 4.012432 4.729895 2.812247 4.021939 1.777881 0.000000 2.737094 5.006311 2.176889 1.109077 2.766180 2.133701 3.307361 4.366486 4.213558 4.042358 3.092659 2.536499 0.000000 3.402415 5.620768 2.193868 1.106146 2.827744 2.122872 2.786519 4.219781 4.259389 4.455137 2.530494 3.098730 1.782253 0.000000 4.582528 6.832326 2.177199 2.794968 1.109235 4.178456 5.409056 6.503148 2.181008 6.011375 3.095366 2.528605 2.529917 3.162367 0.000000 5.046235 7.348776 2.181200 2.790234 1.109413 4.203424 5.148006 6.458305 2.182163 6.347118 2.543228 3.097435 3.073281 2.593201 1.775756 0.000000 3.369390 4.650764 4.139613 3.028324 5.325142 2.177821 1.089009 2.317125 6.549647 3.451679 3.979523 4.683426 3.767535 2.766746 5.762986 5.200098 0.000000 3.151544 2.873930 5.218789 4.552642 6.725459 3.120388 2.206753 1.106477 7.643434 2.168521 4.945466 5.214391 5.237798 4.886250 7.176749 6.984554 2.767716 0.000000 3.151886 2.875419 5.630259 4.554129 7.033914 3.120354 2.206878 1.106401 8.190530 2.168327 5.670123 5.652900 4.923603 4.860827 7.246886 7.255451 2.767639 1.774900 0.000000 6.443313 8.556237 3.533388 4.767229 2.202442 6.052289 7.166350 8.253989 1.105272 7.794562 3.820414 3.824929 4.889576 4.951437 2.526300 2.530021 7.417080 8.685284 9.157217 0.000000 5.319692 7.208024 2.831915 4.277967 2.196995 5.276994 6.468070 7.302634 1.106021 6.611869 3.156159 2.623094 4.449196 4.823715 2.546826 3.107814 6.948030 7.684826 8.253869 1.786901 0.000000 5.731668 7.707848 2.839723 4.279270 2.198562 5.302313 6.255883 7.268595 1.106240 6.926139 2.619427 3.182583 4.784367 4.473155 3.108035 2.547720 6.491551 7.511016 8.267368 1.786871 1.785503 0.000000 C8H12O2 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 0 128.08440000000002 AuxInfo=1/0/N:9,5,3,4,7,8,6,10,2,1/CRV:5.3,7.3,8.3,9.1/rA:22OO1CCCC3C3CCC3HHHHHHHHHHHH/rB:;;s3;s3;s1s4;s6;s7;s5;s1s2s8;s3;s3;s4;s4;s5;s5;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; 3.1469014 0.5449546 0.4904361 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= 3570 NPrTT= 18012 LenC2= 3337 LenP2D= 11695. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 2.26D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 122 122 122 122 122 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -461.622638654778 -461.557073497796 0.065565156982 -461.766377305052 -0.209303807256 -461.743664320596 0.022712984456 -461.860183992467 -0.116519671871 -461.890771502137 -0.030587509670 -461.891380345224 -0.000608843087 -461.891825582468 -0.000445237244 -461.891841228629 -0.000015646161 -461.891802273231 0.000038955399 -461.891801870874 0.000000402356 -461.891802439464 -0.000000568589 -461.891802459104 -0.000000019640 -461.891802470544 -0.000000011440 -461.891802471903 -0.000000001360 -461.891802471937 -0.000000000033 -461.891802471949 -0.000000000013 -461.891802471952 -0.000000000002 -461.891802472 18 4.596173123878e+02 -2.087075262895e+03 6.605657489366e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31090909. IVT= 66666 IEndB= 66666 NGot= 4160749568 MDV= 4130647778 LenX= 4130647778 LenY= 4130631961 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= 7750 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 4160749220 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31086027. 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 4.74D-15 1.45D-09 XBig12= 1.26D+02 6.15D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 4.74D-15 1.45D-09 XBig12= 7.30D+01 2.40D+00. 66 vectors produced by pass 2 Test12= 4.74D-15 1.45D-09 XBig12= 2.87D-01 8.14D-02. 66 vectors produced by pass 3 Test12= 4.74D-15 1.45D-09 XBig12= 1.07D-04 1.11D-03. 33 vectors produced by pass 4 Test12= 4.74D-15 1.45D-09 XBig12= 7.53D-09 1.12D-05. 4 vectors produced by pass 5 Test12= 4.74D-15 1.45D-09 XBig12= 6.30D-13 8.13D-08. 1 vectors produced by pass 6 Test12= 4.74D-15 1.45D-09 XBig12= 1.91D-16 1.64D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 302 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 90.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 116.440 0.294 88.501 -6.724 3.624 66.651 171.640 2.879 165.693 -19.251 16.036 111.501 (Enter /mnt/data/applications/G09/g09/l716.exe) PT408.800S Thu May 4 22:41:40 2017 -18.81600 -18.77079 -10.03700 -9.97416 -9.93513 -9.91656 -9.91646 -9.89831 -9.89629 -9.88393 -1.01644 -0.95532 -0.74843 -0.73404 -0.69182 -0.63683 -0.57967 -0.55141 -0.52396 -0.50352 -0.44237 -0.43698 -0.42476 -0.40411 -0.38844 -0.37945 -0.37310 -0.36093 -0.35810 -0.34047 -0.32679 -0.31912 -0.30704 -0.29509 -0.28969 -0.28344 -0.23541 -0.21328 -0.06177 -0.01980 0.05781 0.07887 0.08219 0.09878 0.10646 0.12003 0.12499 0.13037 0.14221 0.15041 0.15998 0.16616 0.17568 0.17787 0.18793 0.19427 0.19828 0.20653 0.22466 0.23260 0.23687 0.26036 0.26737 0.27217 0.27854 0.29836 0.30735 0.31096 0.32732 0.33192 0.34090 0.35998 0.37093 0.38213 0.40066 0.41128 0.42811 0.44782 0.45958 0.47040 0.47883 0.51513 0.52307 0.53589 0.58393 0.65231 0.67236 0.72102 0.73541 0.77590 0.79803 0.80781 0.85558 0.87624 0.91073 0.92548 0.93071 0.97476 0.99818 1.01522 1.05685 1.07572 1.08686 1.10006 1.12996 1.14706 1.16645 1.19351 1.21571 1.29190 1.32166 1.43400 1.63845 1.71709 22.36725 22.41145 22.52439 22.56250 22.61017 22.65736 22.66471 22.69869 41.50574 41.52850 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 O O C C C C C C C C H H H H H H H H H H H H -0.262800 -0.172384 -0.346141 -0.505986 -0.343280 0.414569 -0.405412 -0.530433 -0.692561 0.152202 0.200136 0.225924 0.220574 0.222023 0.197672 0.193736 0.259742 0.264289 0.264572 0.217494 0.215440 0.210621 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O C C C C C C C C -0.262800 -0.172384 0.079919 -0.063388 0.048129 0.414569 -0.145670 -0.001571 -0.049006 0.152202 0.00000 6.79383238e-01 1.58925066e+00 2.95951208e-01 1.16440437e+02 2.93538491e-01 8.85014015e+01 -6.72393627e+00 3.62388167e+00 6.66509811e+01 -7.0140 -0.0005 -0.0004 -0.0004 6.7260 8.5584 48.4430 65.6487 72.7473 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 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