Gaussian 09 GINC-KIMIK2035 CBGUSER 000088667 EM64L-G09RevD.01 16-Jun-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 116.0737 0 1 AuxInfo=1/0/N:7,9,8,4,3,5,6,2,1/CRV:2.3,6.3,7.3,8.1/rA:21OO1CCC3C3CCC3HHHHHHHHHHHH/rB:;s1;;s3;s1s2s4;s4;s5;s5;s3;s3;s4;s4;s7;s7;s7;s8;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1456.inp" -scrdir="/scratch/" chk=000088667.chk nprocshared=4 mem=7GB #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 000088667 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 (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 1 1 2 3 3 3 4 4 4 4 5 5 7 7 7 8 8 8 9 9 3 6 6 5 10 11 6 7 12 13 8 9 14 15 16 17 18 19 20 21 1.4311 1.3662 1.2233 1.5025 1.0969 1.0969 1.5107 1.5188 1.0951 1.0952 1.5016 1.3416 1.095 1.0942 1.0951 1.0949 1.0946 1.0952 1.085 1.085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 1 1 1 5 5 10 6 6 6 7 7 12 3 3 8 1 1 2 4 4 4 14 14 15 5 5 5 17 17 18 5 5 20 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 6 5 10 11 10 11 11 7 12 13 12 13 13 8 9 9 2 4 4 14 15 16 15 16 16 17 18 19 18 19 19 20 21 21 115.505 109.5699 108.9788 109.4018 111.1646 109.272 108.4255 112.108 108.4508 108.455 109.3574 109.2806 109.1409 116.8262 121.5943 121.57 125.9108 108.878 125.2112 111.0417 110.389 111.0392 108.2279 107.7992 108.2317 110.2592 110.548 112.0962 108.535 107.6287 107.6433 121.4029 121.3739 117.2232 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 3 3 1 1 10 10 11 11 7 7 12 12 13 13 6 6 6 12 12 12 13 13 13 3 3 3 9 9 9 3 3 8 8 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 3 3 3 6 6 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 5 10 11 2 4 8 9 8 9 8 9 1 2 1 2 1 2 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 20 21 20 21 -179.9987 58.1665 -60.2247 0.0014 179.9669 61.0932 -120.0114 -178.3922 0.5032 -58.7603 120.1351 179.2245 -0.8097 -59.9328 120.033 58.475 -121.5592 60.0545 -179.9104 -59.8721 -60.2628 59.7723 179.8106 -179.6749 -59.6398 60.3985 57.3152 -62.6995 177.1999 -121.5805 118.4048 -1.6957 0.6183 -179.4625 179.4613 -0.6194 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 100 126 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 21 21 21 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= 3081 NPrTT= 15450 LenC2= 2930 LenP2D= 10279. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 2.16D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00136 0.00388 0.00513 0.00609 0.00728 0.01531 0.02327 0.03061 0.03850 0.03946 0.04674 0.05072 0.05662 0.05674 0.06257 0.06877 0.07076 0.07389 0.09455 0.11061 0.13197 0.14026 0.15787 0.15925 0.15988 0.16012 0.16128 0.16197 0.16400 0.16441 0.20744 0.21682 0.22820 0.23498 0.25658 0.26766 0.27126 0.30571 0.32161 0.33390 0.33829 0.33998 0.34076 0.34141 0.34246 0.34265 0.34355 0.34495 0.34925 0.35311 0.35400 0.35987 0.37350 0.41065 0.58002 0.59040 0.93052 RFO step: Lambda=-2.04909286D-08. 1 2 3 0.00166237 0.00000160 0.00000000 0.00000133 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.83925 2.65066 2.36539 2.86282 2.08161 2.09170 2.87541 2.90743 2.09209 2.09134 2.86393 2.56828 2.08506 2.08681 2.08501 2.09151 2.09158 2.08388 2.07249 2.07066 2.04844 1.92720 1.83326 1.87531 1.95052 1.94414 1.92887 1.97034 1.87943 1.88070 1.94277 1.94356 1.84081 2.02946 2.09922 2.15409 2.15756 1.91668 2.20894 1.93871 1.92475 1.93827 1.89397 1.87294 1.89352 1.93747 1.93027 1.94718 1.86212 1.89792 1.88607 2.12481 2.12171 2.03665 -1.91993 2.25778 0.20354 0.00614 -3.13575 1.03949 -2.13177 3.07333 -0.09793 -1.04274 2.06917 3.12778 -0.01413 -1.00378 2.13750 0.97424 -2.16766 1.03481 3.13532 -1.04821 -1.08128 1.01924 3.11889 -3.13007 -1.02955 1.07011 0.93699 -1.12650 3.05685 -2.17390 2.04580 -0.05404 0.04948 -3.08610 -3.12400 0.02361 0.00000 0.00000 0.00007 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00005 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 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 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 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 0.00001 0.00000 0.00001 -0.00015 0.00004 0.00005 -0.00006 0.00002 0.00003 0.00002 0.00005 -0.00006 0.00004 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00002 0.00001 0.00007 0.00009 0.00012 0.00001 -0.00015 -0.00013 -0.00010 0.00010 -0.00014 0.00019 -0.00010 0.00005 -0.00002 0.00009 -0.00007 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00010 -0.00001 0.00005 0.00006 -0.00006 0.00013 -0.00001 -0.00005 -0.00004 0.00002 0.00007 -0.00006 -0.00001 -0.00073 -0.00084 -0.00080 0.00000 0.00021 0.00062 0.00049 0.00079 0.00065 0.00052 0.00038 0.00120 0.00142 0.00145 0.00167 0.00149 0.00171 0.00024 0.00023 0.00025 0.00004 0.00004 0.00005 -0.00009 -0.00009 -0.00008 0.00180 0.00182 0.00171 0.00194 0.00196 0.00185 0.00004 -0.00009 -0.00011 -0.00024 0.00002 -0.00003 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00004 0.00002 -0.00008 0.00002 0.00005 0.00001 0.00003 0.00008 -0.00004 0.00004 -0.00009 -0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00003 -0.00002 -0.00001 0.00001 -0.00005 0.00000 0.00001 0.00004 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00011 -0.00013 -0.00011 0.00023 0.00029 0.00006 0.00000 0.00008 0.00002 0.00015 0.00010 0.00120 0.00127 0.00133 0.00140 0.00132 0.00139 0.00058 0.00058 0.00061 0.00043 0.00043 0.00046 0.00049 0.00049 0.00052 0.00011 0.00013 0.00012 0.00017 0.00019 0.00018 -0.00002 0.00010 -0.00008 0.00004 -0.00013 0.00001 0.00008 -0.00006 0.00002 0.00001 0.00001 0.00005 -0.00008 0.00006 -0.00001 -0.00002 0.00000 0.00000 -0.00004 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00003 0.00003 0.00011 0.00004 0.00004 -0.00010 -0.00011 -0.00006 0.00017 -0.00018 0.00023 -0.00019 0.00003 -0.00002 0.00010 -0.00008 -0.00002 0.00005 -0.00003 -0.00001 0.00002 -0.00016 -0.00001 0.00005 0.00010 -0.00006 0.00012 0.00000 -0.00006 -0.00003 0.00003 0.00007 -0.00006 -0.00001 -0.00083 -0.00096 -0.00091 0.00022 0.00050 0.00068 0.00049 0.00087 0.00067 0.00068 0.00048 0.00241 0.00269 0.00278 0.00307 0.00281 0.00310 0.00082 0.00081 0.00086 0.00047 0.00047 0.00051 0.00040 0.00040 0.00044 0.00191 0.00195 0.00182 0.00211 0.00215 0.00202 0.00002 0.00001 -0.00019 -0.00020 2.83912 2.65067 2.36547 2.86276 2.08163 2.09171 2.87543 2.90748 2.09202 2.09140 2.86392 2.56826 2.08506 2.08681 2.08498 2.09153 2.09157 2.08388 2.07248 2.07068 2.04847 1.92723 1.83337 1.87535 1.95056 1.94404 1.92876 1.97027 1.87960 1.88052 1.94300 1.94337 1.84084 2.02945 2.09932 2.15401 2.15755 1.91673 2.20891 1.93871 1.92478 1.93812 1.89396 1.87299 1.89362 1.93740 1.93039 1.94718 1.86206 1.89789 1.88610 2.12487 2.12166 2.03664 -1.92076 2.25682 0.20263 0.00637 -3.13525 1.04018 -2.13129 3.07420 -0.09726 -1.04207 2.06966 3.13018 -0.01143 -1.00100 2.14057 0.97706 -2.16456 1.03562 3.13614 -1.04735 -1.08081 1.01971 3.11940 -3.12966 -1.02915 1.07055 0.93890 -1.12455 3.05868 -2.17179 2.04794 -0.05201 0.04950 -3.08609 -3.12418 0.02342 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000011 0.005321 0.001663 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.110730e-08 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 1 1 2 3 3 3 4 4 4 4 5 5 7 7 7 8 8 8 9 9 3 6 6 5 10 11 6 7 12 13 8 9 14 15 16 17 18 19 20 21 1.5025 1.4027 1.2517 1.5149 1.1015 1.1069 1.5216 1.5385 1.1071 1.1067 1.5155 1.3591 1.1034 1.1043 1.1033 1.1068 1.1068 1.1027 1.0967 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 3 1 1 1 5 5 10 6 6 6 7 7 12 3 3 8 1 1 2 4 4 4 14 14 15 5 5 5 17 17 18 5 5 20 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 6 5 10 11 10 11 11 7 12 13 12 13 13 8 9 9 2 4 4 14 15 16 15 16 16 17 18 19 18 19 19 20 21 21 117.367 110.4203 105.0381 107.4472 111.7564 111.3908 110.516 112.892 107.6832 107.7561 111.3127 111.3576 105.4704 116.2797 120.2766 123.4203 123.6193 109.8178 126.5629 111.0801 110.2803 111.0549 108.5167 107.3113 108.4906 111.0086 110.5962 111.5651 106.6917 108.7428 108.0636 121.7425 121.5652 116.6915 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 3 3 1 1 10 10 11 11 7 7 12 12 13 13 6 6 6 12 12 12 13 13 13 3 3 3 9 9 9 3 3 8 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 3 3 3 6 6 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 5 10 11 2 4 8 9 8 9 8 9 1 2 1 2 1 2 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 20 21 20 -110.0037 129.3615 11.662 0.352 -179.6653 59.5586 -122.1417 176.0891 -5.6112 -59.7449 118.5548 179.2083 -0.8095 -57.5124 122.4697 55.82 -124.1979 59.2901 179.6408 -60.0578 -61.9527 58.398 178.6994 -179.3396 -58.9889 61.3125 53.6856 -64.5438 175.1446 -124.5552 117.2154 -3.0961 2.8348 -176.8204 -178.9918 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 116.0737 AuxInfo=1/0/N:7,9,8,4,3,5,6,2,1/CRV:2.3,6.3,7.3,8.1/rA:21OO1CCC3C3CCC3HHHHHHHHHHHH/rB:;s1;;s3;s1s2s4;s4;s5;s5;s3;s3;s4;s4;s7;s7;s7;s8;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.307245 0.000000 1.431086 2.716589 0.000000 2.341827 2.431030 3.675710 0.000000 2.397095 4.196874 1.502525 4.723250 0.000000 1.366161 1.223322 2.366029 1.510701 3.657804 0.000000 3.696093 2.817379 4.876241 1.518831 6.089456 2.513197 0.000000 2.989982 4.975211 2.559036 5.070590 1.501580 4.269894 6.499717 0.000000 3.445786 5.091015 2.483881 5.715641 1.341612 4.645279 7.056037 2.482750 0.000000 2.066937 2.661126 1.096901 4.008544 2.156589 2.625416 5.036433 3.495566 2.604208 0.000000 2.072198 2.693915 1.096865 4.023650 2.132743 2.646845 5.065031 2.809136 3.187104 1.779570 0.000000 2.586769 3.111993 3.940833 1.095081 4.799744 2.128047 2.146776 4.812428 5.923825 4.525968 4.168069 0.000000 2.575525 3.119775 3.932888 1.095228 4.786251 2.128210 2.145905 5.213315 5.604142 4.159403 4.531873 1.784728 0.000000 4.031811 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17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 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 H 1S|2S|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 1.13233 0.85931 0.94954 0.87610 0.99902 1.20401 1.25170 0.13164 0.38869 0.43958 1.13249 0.85920 0.97557 0.84246 1.29393 1.07852 1.02545 0.42935 0.23919 0.34814 1.17430 0.81414 0.74586 0.65663 0.80281 0.87060 0.96568 0.05995 0.11642 0.21947 1.17419 0.81420 0.72805 0.61885 0.87366 0.90147 0.93334 0.07247 0.17406 0.20350 1.17444 0.81406 0.76394 0.31183 0.88101 0.86208 0.82327 -0.10697 -0.11375 0.06481 1.17458 0.81401 0.80961 0.20466 0.83820 0.87422 0.75530 0.02945 0.08549 0.14077 1.17420 0.81439 0.72584 0.67030 0.86440 0.92824 0.93562 0.13010 0.19463 0.22932 1.17417 0.81430 0.72644 0.72011 0.93681 0.89415 0.91796 0.23993 0.16485 0.21090 1.17440 0.81418 0.75236 0.60285 0.91477 0.89599 0.82494 0.23604 0.29337 0.22896 0.51627 0.24244 0.51534 0.25921 0.51210 0.24812 0.51191 0.24565 0.51274 0.25858 0.51511 0.26804 0.51268 0.25862 0.51263 0.26746 0.51010 0.24357 0.51366 0.25663 0.51868 0.25000 0.51802 0.25107 0.9500 -1.6597 0.3402 1.9424 -52.1202 -56.8681 -54.5833 4.2835 -2.4267 3.0498 2.4036 -2.3442 -0.0594 4.2835 -2.4267 3.0498 6.0126 2.4382 -3.7332 6.2849 -13.6260 8.3741 -1.1464 3.1143 4.5009 -0.0618 -1943.1042 -297.9957 -157.9857 -15.2454 23.2291 8.1383 -0.1586 -0.7807 -6.9311 -385.2838 -356.2849 -76.2478 9.6358 1.1727 4.0934 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.0737 AuxInfo=1/0/N:7,9,8,4,3,5,6,2,1/CRV:2.3,6.3,7.3,8.1/rA:21OO1CCC3C3CCC3HHHHHHHHHHHH/rB:;s1;;s3;s1s2s4;s4;s5;s5;s3;s3;s4;s4;s7;s7;s7;s8;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.340615 0.000000 1.502464 2.801638 0.000000 2.393730 2.480167 3.802302 0.000000 2.478055 3.745465 1.514940 4.653514 0.000000 1.402671 1.251712 2.482425 1.521602 3.455053 0.000000 3.771996 2.895253 5.029664 1.538544 5.887361 2.550237 0.000000 3.038963 3.648992 2.573894 4.617244 1.515526 3.535495 5.621482 0.000000 3.541296 5.053740 2.493638 5.819155 1.359074 4.699845 7.142680 2.532348 0.000000 2.080772 3.620967 1.101539 4.376974 2.178423 3.206884 5.674520 3.520989 2.614996 0.000000 2.116562 2.293226 1.106880 3.992807 2.177939 2.497274 4.954585 2.864226 3.221225 1.814719 0.000000 2.608370 3.168653 4.040184 1.107088 4.565379 2.136421 2.197936 4.371296 5.662851 4.670345 4.429391 0.000000 2.596168 3.177665 4.028108 1.106692 5.041187 2.137085 2.198200 5.292550 6.064834 4.333849 4.336532 1.761827 0.000000 4.109165 2.855402 5.216837 2.192187 5.879702 2.817455 1.103367 5.345716 7.193949 6.021583 5.039789 2.567161 3.116513 0.000000 4.571532 3.985330 5.935890 2.182745 6.749483 3.501144 1.104294 6.473969 7.955123 6.519029 5.967399 2.533094 2.537281 1.791868 0.000000 4.104692 2.874205 5.212599 2.191851 6.264253 2.822977 1.103342 6.133321 7.521402 5.766736 4.964738 3.116157 2.563163 1.777437 1.791554 0.000000 3.356940 3.217798 2.814703 4.707921 2.173584 3.490004 5.475499 1.106778 3.280854 3.845248 2.658398 4.649482 5.486310 5.073576 6.422024 5.862809 0.000000 2.768466 3.455085 2.888358 3.893832 2.168412 3.108926 4.888947 1.106815 3.236645 3.861912 3.291890 3.468209 4.636519 4.606275 5.640071 5.550640 1.775863 0.000000 4.060331 4.723658 3.519857 5.611124 2.177479 4.615715 6.599253 1.102742 2.672248 4.345918 3.845887 5.240785 6.289983 6.255193 7.402144 7.169169 1.795922 1.788291 0.000000 3.815440 5.501353 2.726408 6.181360 2.149000 5.086638 7.567111 3.536428 1.096716 2.377731 3.494839 6.119686 6.242956 7.755702 8.359813 7.858113 4.209250 4.166818 3.767019 0.000000 4.463702 5.876057 3.506191 6.621573 2.146356 5.556683 7.912945 2.787260 1.095748 3.710202 4.155258 6.339513 6.943776 7.866819 8.700227 8.369670 3.588684 3.528846 2.466913 1.866292 0.000000 3.8503820 0.7352967 0.7129995 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= 112 112 112 112 112 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 3081 NPrTT= 15450 LenC2= 2935 LenP2D= 10371. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 2.28D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 112 112 112 112 112 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -423.561866595660 -423.556185399357 0.005681196303 -423.723685512954 -0.167500113597 -423.636882513360 0.086802999594 -423.800070127946 -0.163187614586 -423.823021244782 -0.022951116836 -423.823273404738 -0.000252159956 -423.823405691987 -0.000132287250 -423.823418150592 -0.000012458605 -423.823393578847 0.000024571745 -423.823393528721 0.000000050126 -423.823393670668 -0.000000141946 -423.823393699675 -0.000000029008 -423.823393708414 -0.000000008739 -423.823393709092 -0.000000000678 -423.823393709102 -0.000000000011 -423.823393709098 0.000000000004 -423.823393709 17 4.223177456467e+02 -1.879537519622e+03 5.882977913299e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22513891. IVT= 58948 IEndB= 58948 NGot= 939524096 MDV= 917977859 LenX= 917977859 LenY= 917964422 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.73771035e-01 -6.52986371e-01 1.33860237e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.000938960 -0.020143597 0.007180906 -0.001749545 0.038831646 -0.017645928 0.026350540 0.018250407 -0.004463917 -0.005622971 0.002154728 -0.000127071 -0.002820085 -0.008226222 -0.002663033 -0.018537200 -0.034767580 0.014925285 -0.006074809 0.002239964 -0.001136133 0.001054381 -0.002211766 0.000500107 0.004815868 0.007593744 0.006958884 0.000373817 0.005857855 0.000852571 -0.003246570 0.003318027 -0.007554826 0.004740658 -0.007427789 0.000425864 0.004887224 -0.005399185 0.004905714 -0.001823866 0.002037224 -0.004907108 -0.004494361 -0.004717393 0.002176106 -0.001737361 0.004952292 0.001832705 -0.002274903 -0.001414288 -0.008438860 -0.005934476 -0.005061161 -0.000632265 0.004913441 -0.000723212 0.001854735 -0.000666904 0.006520819 0.005005214 0.006908161 -0.001664514 0.000951050 0.038831646 0.009812809 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -423.831750242272 -423.831757240231 -0.000006997959 -423.831757199090 0.000000041142 -423.831757250769 -0.000000051680 -423.831757252474 -0.000000001705 -423.831757252984 -0.000000000510 -423.831757252997 -0.000000000013 -423.831757252988 0.000000000009 -423.831757253 8 4.217330779229e+02 -1.878919322627e+03 5.884403419353e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22515283. IVT= 58948 IEndB= 58948 NGot= 939524096 MDV= 917977859 LenX= 917977859 LenY= 917964422 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= 6555 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 O O O O O O O O O O O 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 -18.802245 -18.761191 -10.027224 -9.954095 -9.922073 -9.916046 -9.895684 -9.891996 -9.889156 -1.002899 -0.927991 -0.742274 -0.712005 -0.645260 -0.622719 -0.581421 -0.506194 -0.477474 -0.450525 -0.432251 -0.421736 -0.410820 -0.393246 -0.367678 -0.357560 -0.355320 -0.334631 -0.329828 -0.323771 -0.316416 -0.304156 -0.299404 -0.254600 -0.234395 -0.222017 -0.046361 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2.079298 2.276388 1.946059 1.679044 2.105676 1.646212 1.936633 1.269445 1.105441 1.122497 1.133763 1.147624 1.423528 1.367241 1.217293 1.080612 1.241964 1.265765 0.995926 1.134365 1.288208 1.156342 1.469053 1.054482 1.351777 1.600886 1.575229 1.345227 1.394479 1.450572 1.590800 1.416231 1.429406 2.350380 1.509439 1.804569 2.061647 1.801108 2.447774 1.561763 1.634300 2.273987 2.669939 2.475720 2.117237 2.993914 2.263418 1.889099 2.369551 2.689297 2.503451 2.855563 2.708081 2.806859 3.009520 3.013592 3.006692 3.068897 2.946267 2.672438 2.552123 2.553407 2.624175 2.614790 2.595081 2.612187 2.662545 2.846901 2.951363 2.549374 2.865157 2.747631 5.159093 5.134278 57.405897 57.405467 57.401518 57.390944 57.395933 57.380688 57.392785 105.848744 105.842337 4.217330779229D+02 PT1667.800S 2017-06-16T01:05:14.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O C C C C C C C H H H H H H H H H H H H -0.231905 -0.224296 -0.425855 -0.493781 0.525281 0.273705 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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 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 H 1S|2S|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 1.13243 0.85926 0.95137 0.90715 1.00658 1.20993 1.18975 0.19851 0.42917 0.38504 1.13254 0.85915 0.97598 0.85783 1.26684 1.05905 1.05060 0.43947 0.37093 0.23806 1.17441 0.81408 0.74438 0.69971 0.76210 0.87178 0.95923 0.08347 0.13152 0.22145 1.17424 0.81423 0.72660 0.63775 0.86398 0.91349 0.90761 0.09379 0.18983 0.16088 1.17450 0.81415 0.76724 0.31239 0.89681 0.83644 0.81151 -0.09758 -0.08916 0.00540 1.17471 0.81399 0.81238 0.23879 0.82807 0.75927 0.83123 0.04644 0.13700 0.06561 1.17423 0.81442 0.72491 0.68168 0.87235 0.93073 0.90614 0.15733 0.22786 0.16848 1.17420 0.81432 0.72378 0.73756 0.93472 0.89306 0.90343 0.24400 0.17753 0.19375 1.17443 0.81424 0.75024 0.62079 0.91787 0.87139 0.82823 0.17082 0.31001 0.26363 0.51460 0.25436 0.50481 0.25057 0.50667 0.25144 0.50656 0.24927 0.50907 0.26204 0.51063 0.27461 0.50912 0.26145 0.50641 0.25879 0.50683 0.25949 0.51037 0.26164 0.51320 0.26368 0.51311 0.26181 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O C C C C C C C H H H H H H H H H H H H -0.269180 -0.250435 -0.462105 -0.482398 0.568303 0.292511 -0.658145 -0.796359 -0.721651 0.231040 0.244622 0.241886 0.244171 0.228888 0.214762 0.229431 0.234796 0.233678 0.227986 0.223117 0.225083 0.00000 1.46363648e-01 -2.61768028e-01 4.84016286e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3720 -0.6653 1.2302 1.4473 -49.9607 -52.6162 -59.3237 2.1528 -3.5672 3.0134 4.0061 1.3507 -5.3568 2.1528 -3.5672 3.0134 -8.8156 10.8068 -1.5823 -0.8009 -4.0998 9.3266 -0.0567 3.2149 1.8620 4.0832 -1752.7431 -246.9842 -246.8125 -92.3359 -21.0436 -68.6969 -19.7664 -36.1404 -15.4686 -336.7929 -348.0924 -79.1960 9.0404 -6.6383 -13.4388 0 -423.8317573 5.109E-9 1.699E-5 2.978472,1.0041877,-3.9826596,1.6005678,-2.6521137,2.2403615 C01 [X(C7H12O2)] 0.1463636 -0.261768 0.4840163 @ 0.000003425 -0.000007715 -0.000029832 -0.000021162 0.000027349 -0.000062731 0.000011712 0.000012299 0.000023398 0.000016138 -0.000020925 -0.000007464 -0.000002875 0.000003157 0.000004200 0.000009819 -0.000017937 0.000085683 -0.000021983 0.000003138 -0.000011938 0.000017409 0.000008707 -0.000008443 -0.000012146 -0.000009550 0.000004722 0.000002197 -0.000009587 -0.000001771 -0.000000557 -0.000008108 -0.000009137 0.000000901 0.000013427 0.000006294 -0.000010744 0.000009619 0.000004642 0.000000304 -0.000002676 0.000004600 -0.000000678 -0.000000047 0.000007035 0.000013739 0.000003690 0.000003767 -0.000010109 0.000001257 -0.000002928 -0.000007041 -0.000003143 0.000000904 0.000001481 -0.000000531 0.000003072 0.000004043 -0.000001932 -0.000003416 0.000006127 -0.000000495 -0.000010659 116.0737 AuxInfo=1/0/N:7,9,8,4,3,5,6,2,1/CRV:2.3,6.3,7.3,8.1/rA:21OO1CCC3C3CCC3HHHHHHHHHHHH/rB:;s1;;s3;s1s2s4;s4;s5;s5;s3;s3;s4;s4;s7;s7;s7;s8;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000088667 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C7H12O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 116.0737 0 1 AuxInfo=1/0/N:7,9,8,4,3,5,6,2,1/CRV:2.3,6.3,7.3,8.1/rA:21OO1CCC3C3CCC3HHHHHHHHHHHH/rB:;s1;;s3;s1s2s4;s4;s5;s5;s3;s3;s4;s4;s7;s7;s7;s8;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2024.inp" -scrdir="/scratch/" chk=000088667-Freq.chk nprocshared=4 mem=3GB #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 000088667 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 (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| 0.000196 0.000044 0.103960 0.027199 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.392944e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 444.9141193691 114 264 114 35 35 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 21 21 21 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 0 116.0737 AuxInfo=1/0/N:7,9,8,4,3,5,6,2,1/CRV:2.3,6.3,7.3,8.1/rA:21OO1CCC3C3CCC3HHHHHHHHHHHH/rB:;s1;;s3;s1s2s4;s4;s5;s5;s3;s3;s4;s4;s7;s7;s7;s8;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.340615 0.000000 1.502464 2.801638 0.000000 2.393730 2.480167 3.802302 0.000000 2.478054 3.745464 1.514940 4.653514 0.000000 1.402671 1.251712 2.482426 1.521602 3.455053 0.000000 3.771996 2.895253 5.029664 1.538544 5.887360 2.550237 0.000000 3.038963 3.648993 2.573894 4.617244 1.515526 3.535496 5.621482 0.000000 3.541297 5.053740 2.493638 5.819155 1.359075 4.699846 7.142681 2.532348 0.000000 2.080772 3.620966 1.101539 4.376974 2.178423 3.206884 5.674521 3.520989 2.614995 0.000000 2.116563 2.293225 1.106881 3.992807 2.177940 2.497275 4.954586 2.864226 3.221225 1.814719 0.000000 2.608370 3.168654 4.040184 1.107088 4.565378 2.136421 2.197936 4.371296 5.662851 4.670345 4.429391 0.000000 2.596168 3.177666 4.028108 1.106692 5.041186 2.137085 2.198201 5.292550 6.064834 4.333849 4.336533 1.761828 0.000000 4.109165 2.855402 5.216836 2.192187 5.879701 2.817454 1.103367 5.345716 7.193949 6.021582 5.039788 2.567161 3.116514 0.000000 4.571531 3.985331 5.935890 2.182745 6.749482 3.501143 1.104293 6.473969 7.955123 6.519028 5.967399 2.533094 2.537281 1.791868 0.000000 4.104692 2.874206 5.212600 2.191851 6.264252 2.822977 1.103342 6.133321 7.521402 5.766736 4.964739 3.116158 2.563164 1.777437 1.791554 0.000000 3.356940 3.217798 2.814702 4.707921 2.173583 3.490004 5.475500 1.106778 3.280854 3.845247 2.658398 4.649482 5.486311 5.073576 6.422024 5.862810 0.000000 2.768466 3.455085 2.888358 3.893833 2.168412 3.108926 4.888947 1.106815 3.236646 3.861913 3.291890 3.468209 4.636519 4.606274 5.640070 5.550639 1.775863 0.000000 4.060331 4.723658 3.519857 5.611123 2.177479 4.615715 6.599253 1.102741 2.672248 4.345917 3.845887 5.240784 6.289983 6.255192 7.402144 7.169169 1.795922 1.788291 0.000000 3.815440 5.501353 2.726407 6.181360 2.149001 5.086638 7.567111 3.536428 1.096716 2.377731 3.494839 6.119686 6.242956 7.755701 8.359813 7.858113 4.209250 4.166818 3.767019 0.000000 4.463701 5.876056 3.506191 6.621573 2.146356 5.556683 7.912945 2.787259 1.095747 3.710201 4.155258 6.339513 6.943776 7.866818 8.700226 8.369669 3.588683 3.528846 2.466913 1.866292 0.000000 C7H12O2 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 0 116.0737 AuxInfo=1/0/N:7,9,8,4,3,5,6,2,1/CRV:2.3,6.3,7.3,8.1/rA:21OO1CCC3C3CCC3HHHHHHHHHHHH/rB:;s1;;s3;s1s2s4;s4;s5;s5;s3;s3;s4;s4;s7;s7;s7;s8;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 3.8503811 0.7352967 0.7129995 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= 3081 NPrTT= 15450 LenC2= 2935 LenP2D= 10371. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 2.28D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 112 112 112 112 112 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -423.580513839032 -423.540315115252 0.040198723780 -423.706609048861 -0.166293933609 -423.687976947948 0.018632100913 -423.803971980442 -0.115995032494 -423.831242176275 -0.027270195834 -423.831524420795 -0.000282244520 -423.831644025533 -0.000119604737 -423.831658377387 -0.000014351854 -423.831659116669 -0.000000739282 -423.831715329442 -0.000056212774 -423.831715394105 -0.000000064663 -423.831715392901 0.000000001204 -423.831715400892 -0.000000007990 -423.831715401431 -0.000000000539 -423.831715401449 -0.000000000018 -423.831715401464 -0.000000000015 -423.831715401462 0.000000000002 -423.831715401 18 4.217332763694e+02 -1.878919714319e+03 5.884406031788e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=22515475. IVT= 59140 IEndB= 59140 NGot= 402653184 MDV= 381106755 LenX= 381106755 LenY= 381093318 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= 6555 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 402652856 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=22511968. 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 4.19D-15 1.52D-09 XBig12= 1.41D+02 6.86D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 4.19D-15 1.52D-09 XBig12= 2.97D+01 1.57D+00. 63 vectors produced by pass 2 Test12= 4.19D-15 1.52D-09 XBig12= 1.23D-01 5.17D-02. 63 vectors produced by pass 3 Test12= 4.19D-15 1.52D-09 XBig12= 2.51D-05 9.64D-04. 29 vectors produced by pass 4 Test12= 4.19D-15 1.52D-09 XBig12= 9.68D-10 2.97D-06. 3 vectors produced by pass 5 Test12= 4.19D-15 1.52D-09 XBig12= 3.07D-14 1.86D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 284 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 83.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 114.035 -9.801 71.070 -4.768 2.214 64.683 170.111 -25.563 117.250 -17.981 17.408 119.830 (Enter /mnt/data/applications/G09/g09/l716.exe) PT460.600S 2017-06-16T01:07:14.000+02:00 -18.80224 -18.76118 -10.02721 -9.95409 -9.92206 -9.91604 -9.89567 -9.89200 -9.88915 -1.00290 -0.92799 -0.74227 -0.71200 -0.64526 -0.62272 -0.58142 -0.50619 -0.47747 -0.45052 -0.43224 -0.42173 -0.41081 -0.39324 -0.36768 -0.35756 -0.35531 -0.33463 -0.32982 -0.32377 -0.31641 -0.30415 -0.29940 -0.25460 -0.23439 -0.22201 -0.04635 -0.03127 0.06051 0.08458 0.09921 0.11372 0.11973 0.12306 0.13554 0.14253 0.15254 0.16588 0.16830 0.17116 0.18166 0.18705 0.19192 0.19362 0.21022 0.21900 0.23908 0.24923 0.25477 0.26890 0.27709 0.28177 0.30511 0.32414 0.32898 0.35386 0.36289 0.37776 0.38274 0.39222 0.42645 0.43197 0.44204 0.46951 0.49478 0.53326 0.54851 0.57603 0.62705 0.65623 0.66119 0.70199 0.74552 0.82507 0.84320 0.86148 0.88486 0.90694 0.92629 0.94476 0.98874 1.02418 1.06090 1.06442 1.08879 1.10140 1.10733 1.12218 1.16386 1.18288 1.21477 1.25725 1.29507 1.35945 1.67686 1.71587 22.36742 22.38205 22.56352 22.58002 22.63107 22.64656 22.69036 41.51187 41.53830 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 O O C C C C C C C H H H H H H H H H H H H -0.269234 -0.250517 -0.462179 -0.482413 0.568415 0.292742 -0.658167 -0.796409 -0.721656 0.231054 0.244612 0.241874 0.244149 0.228886 0.214764 0.229434 0.234787 0.233659 0.228001 0.223103 0.225095 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O C C C C C C C -0.269234 -0.250517 0.013487 0.003611 0.568415 0.292742 0.014917 -0.099963 -0.273458 0.00000 1.40178358e-01 -1.73503094e-01 -5.23825384e-01 1.14034866e+02 -9.80073796e+00 7.10698189e+01 -4.76811098e+00 2.21418425e+00 6.46830203e+01 -37.8621 -15.0347 -7.1204 -5.6171 0.0003 0.0005 0.0009 31.3379 50.8603 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 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 -35.3386 30.6563 50.7481 76.9431 163.6620 184.9038 198.0645 252.7006 291.2632 358.4805 399.1499 449.6164 532.6688 569.6004 619.8618 697.7853 789.9603 799.7952 822.5016 897.3635 952.2081 967.6172 983.1108 1013.7223 1034.3719 1070.9693 1076.3476 1084.8474 1124.0965 1233.3889 1241.5063 1304.3042 1329.0254 1351.2923 1394.8881 1396.9500 1431.2351 1442.6621 1452.7921 1465.1872 1471.3888 1479.0470 1480.5158 1646.8111 1672.6681 2975.4185 2997.6315 3000.4338 3005.9588 3045.2464 3052.0683 3091.5583 3094.1280 3096.7880 3098.6952 3102.5313 3195.5686 2.0070 5.4714 2.7263 2.9791 1.1931 1.2704 2.1396 3.6799 5.0830 3.1107 2.1588 2.2144 2.6153 2.9604 4.2432 1.1907 1.3540 3.6009 3.2229 5.2260 1.3261 1.3416 1.7746 1.7980 1.5109 1.7739 2.9939 1.6185 3.0021 1.1598 1.1727 2.7522 1.4991 1.4915 1.2381 1.2129 1.1714 1.0853 1.0727 1.0791 1.0396 1.0680 1.0511 8.8786 5.0434 1.0370 1.0480 1.0488 1.0605 1.0987 1.0967 1.0659 1.0967 1.1003 1.1030 1.1003 1.1141 0.0015 0.0030 0.0041 0.0104 0.0188 0.0256 0.0495 0.1385 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