Gaussian 09 GINC-KIMIK2035 CBGUSER 000000332 EM64L-G09RevD.01 15-Apr-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 140.0951 0 1 AuxInfo=1/0/N:11,10,9,7,8,5,3,6,4,2,1/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:21OOC3C3C3C3C3C3C3CC3HHHHHHHHHH/rB:;;s1;s3s4;s2s4;s3;s6s7;s3;s1;s9;s5;s7;s8;s9;s10;s10;s10;s2;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11297.inp" -scrdir="/scratch/" chk=000000332.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 000000332 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 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 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 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 R21 1 1 2 2 3 3 3 4 4 5 6 7 7 8 9 9 10 10 10 11 11 4 10 6 19 5 7 9 5 6 12 8 8 13 14 11 15 16 17 18 20 21 1.3624 1.4261 1.3623 0.9726 1.3949 1.3949 1.4545 1.3948 1.3948 1.0854 1.3949 1.3948 1.0868 1.0868 1.3488 1.088 1.0953 1.0953 1.0951 1.0853 1.0842 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 6 5 5 7 1 1 5 3 3 4 2 2 4 3 3 8 6 6 7 3 3 11 1 1 1 16 16 17 9 9 20 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 10 19 7 9 9 5 6 6 4 12 12 4 8 8 8 13 13 7 14 14 11 15 15 16 17 18 17 18 18 20 21 21 117.0254 109.0029 120.0004 120.0062 119.9934 119.4581 120.5448 119.9971 119.9982 116.9579 123.0438 120.5481 119.4412 120.0107 120.0014 121.8628 118.1301 119.9922 120.7485 119.259 126.3488 116.046 117.5869 111.6544 111.653 107.0751 112.4679 106.7958 106.7975 119.8413 122.7384 117.4152 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 4 4 4 19 19 7 7 9 9 5 5 9 9 5 5 7 7 1 1 6 6 1 1 5 5 2 2 4 4 3 3 13 13 3 3 15 15 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 9 9 9 9 4 4 10 10 10 6 6 5 5 5 5 7 7 7 7 9 9 9 9 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 11 11 11 11 5 6 16 17 18 4 8 4 12 4 12 8 13 8 13 11 15 11 15 3 12 3 12 2 8 2 8 7 14 7 14 6 14 6 14 20 21 20 21 0.0002 -179.9979 63.4059 -63.4655 179.9695 -179.9871 0.0232 -0.0092 179.8729 -179.9916 -0.1095 0.0092 179.1256 179.9916 -0.8921 148.9022 -29.4968 -31.0801 150.5208 -179.9981 0.1273 0.0001 -179.8746 0.0176 -179.9928 -179.9805 0.0091 179.9806 0.1771 -0.0091 -179.8126 -0.0001 179.8064 -179.1491 0.6574 -179.2545 -0.0953 -0.8774 178.2818 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 102 126 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= 3741 NPrTT= 19176 LenC2= 3567 LenP2D= 12687. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 4.47D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00294 0.01346 0.01909 0.02086 0.02100 0.02156 0.02157 0.02157 0.02159 0.02163 0.02166 0.02172 0.02190 0.02198 0.02762 0.02788 0.10260 0.10736 0.14888 0.15997 0.16000 0.16000 0.16000 0.16011 0.16022 0.16079 0.16267 0.16900 0.21319 0.22531 0.23202 0.23632 0.24686 0.25204 0.25416 0.32122 0.34206 0.34230 0.34364 0.35100 0.35187 0.35225 0.35378 0.35544 0.35569 0.37777 0.38567 0.42573 0.42823 0.46131 0.46500 0.47575 0.49991 0.52397 0.52856 0.55208 0.58365 RFO step: Lambda=-3.07907052D-06. 1 2 3 0.00226884 0.00000342 0.00000000 0.00000236 0.00000161 0.00000161 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.64481 2.77093 2.65017 1.87087 2.69482 2.67889 2.79139 2.66576 2.69742 2.06984 2.66851 2.66314 2.06811 2.07552 2.57432 2.08013 2.09288 2.09286 2.07776 2.06867 2.07168 2.04367 1.92081 2.06384 2.06575 2.15359 2.18596 2.01933 2.07790 2.12557 2.06638 2.09124 2.04744 2.15100 2.08474 2.10197 2.09951 2.08171 2.11234 2.07941 2.09143 2.22798 2.00474 2.05047 1.94265 1.94332 1.82941 1.91460 1.91629 1.91594 2.11146 2.14162 2.03010 0.00200 -3.13970 1.06873 -1.07351 3.13924 -3.13761 0.00487 0.00017 3.14140 -3.14054 0.00069 -0.00065 3.13989 3.14001 -0.00264 3.14041 -0.00202 -0.00026 3.14050 -3.14053 0.00142 0.00117 -3.14006 -0.00108 3.13966 3.14042 -0.00203 -3.14091 0.00062 0.00159 -3.14007 -0.00023 3.14143 -3.14078 0.00088 3.14069 -0.00013 -0.00005 -3.14087 -0.00030 -0.00091 -0.00013 -0.00001 -0.00022 0.00039 0.00029 0.00011 -0.00001 0.00007 0.00017 -0.00008 -0.00005 0.00005 0.00023 -0.00002 0.00011 0.00012 0.00009 0.00000 -0.00003 0.00017 -0.00003 -0.00002 0.00005 -0.00002 -0.00019 0.00013 0.00005 0.00003 0.00009 -0.00011 0.00000 0.00004 -0.00004 -0.00002 0.00001 0.00001 0.00001 -0.00005 0.00004 -0.00004 0.00004 0.00001 0.00012 0.00008 0.00019 -0.00016 -0.00012 -0.00010 0.00001 -0.00006 0.00004 0.00000 0.00001 -0.00003 0.00003 0.00000 -0.00003 -0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00002 0.00003 0.00004 0.00000 0.00003 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00003 0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00001 -0.00003 -0.00079 -0.00182 -0.00064 -0.00028 -0.00025 0.00020 0.00015 0.00051 -0.00043 -0.00001 0.00059 0.00013 0.00004 0.00008 -0.00005 0.00023 0.00012 0.00011 0.00033 0.00014 0.00007 0.00121 0.00034 0.00020 0.00108 -0.00129 -0.00069 0.00066 0.00004 0.00004 -0.00016 0.00012 0.00043 -0.00024 -0.00019 -0.00038 0.00034 0.00006 0.00030 -0.00019 -0.00010 -0.00089 0.00092 -0.00003 0.00051 0.00053 0.00111 -0.00010 -0.00101 -0.00105 -0.00044 -0.00001 0.00045 0.00011 -0.00018 -0.00011 -0.00072 -0.00040 -0.00025 -0.00084 -0.00145 -0.00085 -0.00123 -0.00063 0.00130 0.00330 0.00106 0.00306 0.00031 -0.00041 0.00055 -0.00018 0.00023 -0.00038 0.00053 -0.00008 0.00025 0.00082 -0.00002 0.00054 -0.00008 -0.00093 -0.00068 -0.00154 -0.00026 0.00060 -0.00224 -0.00138 0.00102 0.00145 0.00177 0.00219 -0.00022 -0.00166 0.00004 0.00013 -0.00049 0.00076 0.00074 0.00006 0.00010 0.00015 0.00000 -0.00029 -0.00021 0.00008 0.00050 -0.00027 0.00026 0.00031 0.00004 -0.00009 -0.00023 0.00037 -0.00008 -0.00021 -0.00026 0.00047 -0.00025 0.00009 0.00016 0.00003 0.00059 -0.00062 -0.00011 0.00019 -0.00008 0.00019 -0.00021 0.00002 -0.00010 -0.00025 0.00035 0.00016 -0.00023 0.00008 0.00065 0.00032 0.00045 -0.00105 -0.00022 -0.00010 0.00043 -0.00053 0.00010 -0.00004 0.00065 0.00003 0.00069 0.00037 -0.00173 -0.00138 0.00084 0.00043 -0.00030 -0.00071 -0.00040 -0.00097 0.00080 0.00024 0.00241 0.00409 0.00120 0.00289 -0.00049 -0.00007 -0.00120 -0.00079 0.00081 0.00047 0.00146 0.00112 -0.00108 -0.00002 -0.00071 0.00034 0.00036 -0.00070 0.00091 -0.00015 0.00056 -0.00097 -0.00116 -0.00269 -0.00101 -0.00348 -0.00060 -0.00016 -0.00075 0.00095 0.00089 0.00057 -0.00033 0.00014 0.00059 -0.00016 -0.00017 0.00016 0.00045 -0.00004 0.00038 0.00042 0.00037 0.00004 -0.00016 0.00158 0.00026 0.00000 0.00083 -0.00082 -0.00094 0.00074 0.00020 0.00007 0.00043 -0.00051 0.00032 -0.00005 -0.00027 -0.00019 0.00012 0.00007 0.00020 -0.00044 0.00025 -0.00073 0.00069 0.00004 0.00116 0.00085 0.00156 -0.00116 -0.00123 -0.00115 -0.00001 -0.00054 0.00055 0.00007 0.00047 -0.00008 -0.00003 -0.00002 -0.00198 -0.00221 -0.00061 -0.00042 -0.00153 -0.00133 0.00090 0.00233 0.00187 0.00330 0.00272 0.00368 0.00175 0.00271 -0.00026 -0.00045 -0.00067 -0.00086 0.00106 0.00129 0.00143 0.00166 -0.00115 -0.00096 -0.00139 -0.00120 0.00010 -0.00010 -0.00133 -0.00152 0.00159 0.00048 0.00061 -0.00050 2.64379 2.76745 2.64957 1.87072 2.69407 2.67984 2.79228 2.66633 2.69709 2.06999 2.66910 2.66299 2.06794 2.07568 2.57477 2.08009 2.09326 2.09328 2.07813 2.06871 2.07152 2.04526 1.92107 2.06384 2.06658 2.15277 2.18502 2.02007 2.07810 2.12564 2.06681 2.09073 2.04776 2.15095 2.08447 2.10178 2.09963 2.08178 2.11254 2.07896 2.09168 2.22725 2.00543 2.05051 1.94381 1.94418 1.83097 1.91344 1.91506 1.91479 2.11145 2.14108 2.03065 0.00207 -3.13923 1.06865 -1.07354 3.13922 -3.13959 0.00266 -0.00044 3.14099 3.14112 -0.00064 0.00025 -3.14096 -3.14131 0.00067 -3.14006 0.00166 0.00150 -3.13997 -3.14079 0.00097 0.00050 -3.14092 -0.00002 3.14095 -3.14133 -0.00037 3.14112 -0.00034 0.00019 -3.14127 -0.00013 3.14132 3.14108 -0.00065 -3.14091 0.00035 0.00055 -3.14137 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000915 0.000133 0.009771 0.002269 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.288276e-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 1 1 2 2 3 3 3 4 4 5 6 7 7 8 9 9 10 10 10 11 11 4 10 6 19 5 7 9 5 6 12 8 8 13 14 11 15 16 17 18 20 21 1.3996 1.4663 1.4024 0.99 1.426 1.4176 1.4771 1.4107 1.4274 1.0953 1.4121 1.4093 1.0944 1.0983 1.3623 1.1008 1.1075 1.1075 1.0995 1.0947 1.0963 -DE/DX = -0.0003|-DE/DX = -0.0009|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 4 6 5 5 7 1 1 5 3 3 4 2 2 4 3 3 8 6 6 7 3 3 11 1 1 1 16 16 17 9 9 20 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 10 19 7 9 9 5 6 6 4 12 12 4 8 8 8 13 13 7 14 14 11 15 15 16 17 18 17 18 18 20 21 21 117.0939 110.0545 118.2495 118.359 123.3915 125.2461 115.6989 119.055 121.7862 118.3947 119.8191 117.3097 123.2432 119.4471 120.4338 120.293 119.2732 121.0284 119.1412 119.8304 127.6536 114.8633 117.483 111.3054 111.3443 104.8173 109.6986 109.7955 109.7751 120.9776 122.706 116.3164 -DE/DX = 0.0002|-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 = 0.0001|-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 = -0.0001|-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 = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 10 10 4 4 4 19 19 7 7 9 9 5 5 9 9 5 5 7 7 1 1 6 6 1 1 5 5 2 2 4 4 3 3 13 13 3 3 15 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 9 9 9 4 4 10 10 10 6 6 5 5 5 5 7 7 7 7 9 9 9 9 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 11 11 11 5 6 16 17 18 4 8 4 12 4 12 8 13 8 13 11 15 11 15 3 12 3 12 2 8 2 8 7 14 7 14 6 14 6 14 20 21 20 0.1148 -179.8913 61.2335 -61.5074 179.8652 -179.772 0.2789 0.0096 179.9892 180.0601 0.0397 -0.0372 -180.0978 -180.0904 -0.151 -180.068 -0.1157 -0.0147 -180.0624 -179.9392 0.0816 0.0671 -179.9122 -0.0616 179.8895 -180.0673 -0.1162 180.0389 0.0353 0.0908 -179.9127 -0.0132 179.9904 180.0468 0.0504 -180.0519 -0.0074 -0.0031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 140.0951 AuxInfo=1/0/N:11,10,9,7,8,5,3,6,4,2,1/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:21OOC3C3C3C3C3C3C3CC3HHHHHHHHHH/rB:;;s1;s3s4;s2s4;s3;s6s7;s3;s1;s9;s5;s7;s8;s9;s10;s10;s10;s2;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.779591 0.000000 3.655494 4.151844 0.000000 1.362375 2.394352 2.415962 0.000000 2.381305 3.663864 1.394925 1.394812 0.000000 2.394371 1.362307 2.789579 1.394807 2.415846 0.000000 4.152094 3.655199 1.394915 2.789760 2.416078 2.415857 0.000000 3.664085 2.381108 2.415992 2.416078 2.789822 1.394889 1.394812 0.000000 4.849170 5.606330 1.454492 3.746891 2.467925 4.244071 2.467756 3.746803 0.000000 1.426136 4.203947 4.091428 2.378153 2.696921 3.674701 4.958652 4.792769 4.959972 0.000000 6.044027 6.495293 2.502099 4.876124 3.687605 5.159110 3.016885 4.390891 1.348835 6.210549 0.000000 2.671001 4.573067 2.120535 2.185095 1.085404 3.418922 3.378180 3.874121 2.630626 2.375133 3.895217 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-0.74775 -0.78859 -0.18317 -0.07269 -0.01007 -0.68082 -0.51291 -0.26609 0.26960 -0.23937 0.05991 0.14274 -1.01795 0.01508 0.21903 -0.13201 -0.42110 0.05364 -0.04064 0.19891 0.07838 -0.80387 -0.15046 -0.37757 2.19473 1.76784 1.19731 -0.70189 2.48801 -0.52649 -0.06146 0.02671 -0.09064 -0.01748 -0.00033 -0.06812 0.03010 0.00330 0.07026 -0.05845 -0.05070 -0.00196 0.00307 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 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 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 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 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 1.13221 0.85947 0.93987 0.88209 1.16043 1.00015 1.31185 0.33740 0.13408 0.46608 1.13224 0.85949 0.94795 0.88152 1.13771 1.03096 1.31457 0.36254 0.20913 0.51850 1.17429 0.81389 0.75687 0.40130 0.92307 0.92525 0.79277 -0.17079 -0.30828 0.19633 1.17430 0.81395 0.77290 0.25348 0.83999 0.90198 0.85300 0.04100 -0.09560 0.20026 1.17424 0.81398 0.74446 0.54836 0.91685 0.94366 0.80963 0.11951 0.18795 0.29241 1.17430 0.81396 0.77324 0.26970 0.82148 0.92173 0.84725 0.02750 -0.04748 0.19379 1.17432 0.81401 0.74955 0.53857 0.93299 0.92610 0.78128 0.17120 0.10602 0.23957 1.17428 0.81410 0.74572 0.52289 0.92096 0.92541 0.81195 0.05234 0.16056 0.28329 1.17441 0.81402 0.76160 0.46489 0.92179 0.90121 0.79437 0.01120 0.16385 0.21124 1.17427 0.81429 0.74855 0.67990 0.98652 0.70898 0.97260 0.23991 0.05888 0.17964 1.17440 0.81424 0.75360 0.58086 0.93018 0.89778 0.80068 0.15462 0.22846 0.25549 0.51877 0.21780 0.51958 0.23456 0.51848 0.25953 0.52202 0.26379 0.51682 0.26116 0.51669 0.25953 0.51621 0.23067 0.49381 0.15056 0.51759 0.26696 0.51841 0.25486 0.9090 -0.1643 0.1123 0.9305 -69.8609 -45.7119 -68.6499 1.2335 -0.4108 -1.4966 -8.4534 15.6957 -7.2423 1.2335 -0.4108 -1.4966 21.8761 24.3718 0.6332 -28.5230 -3.2320 -1.5760 -7.9476 0.5964 1.1245 -3.9828 -1673.8730 -664.7964 -90.6619 -0.7646 -13.3876 -34.5038 -2.7185 4.5465 1.0201 -331.9853 -311.3098 -157.6408 -12.1965 8.3763 -0.8186 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0951 AuxInfo=1/0/N:11,10,9,7,8,5,3,6,4,2,1/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:21OOC3C3C3C3C3C3C3CC3HHHHHHHHHH/rB:;;s1;s3s4;s2s4;s3;s6s7;s3;s1;s9;s5;s7;s8;s9;s10;s10;s10;s2;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.677795 0.000000 3.790086 4.256815 0.000000 1.399571 2.416844 2.478473 0.000000 2.495493 3.706983 1.426037 1.410661 0.000000 2.393520 1.402411 2.855271 1.427413 2.446073 0.000000 4.237236 3.757597 1.417606 2.840508 2.440665 2.455956 0.000000 3.694474 2.476302 2.453487 2.452235 2.806724 1.412114 1.409274 0.000000 4.988768 5.731880 1.477138 3.806035 2.493317 4.331317 2.548811 3.829394 0.000000 1.466312 4.143941 4.311571 2.445042 2.885561 3.732719 5.131568 4.896576 5.184206 0.000000 6.273389 6.693616 2.548773 5.015982 3.790147 5.302170 3.091305 4.497031 1.362270 6.541571 0.000000 2.769712 4.588085 2.172291 2.174014 1.095314 3.441845 3.427470 3.901980 2.669808 2.561333 4.031496 0.000000 5.330796 4.638775 2.184597 3.934775 3.440787 3.439056 1.094399 2.166116 2.797499 6.206870 2.821737 4.341000 0.000000 4.562867 2.724136 3.446676 3.444667 3.905035 2.170456 2.175372 1.098318 4.720315 5.862303 5.180603 5.000298 2.490748 0.000000 5.002970 6.232480 2.181948 4.039831 2.629824 4.869227 3.487373 4.635417 1.100758 4.879427 2.109851 2.332731 3.873205 5.612404 0.000000 2.134650 4.666647 4.227226 2.767762 2.871419 4.098048 5.177060 5.119691 4.928781 1.107506 6.272721 2.358644 6.208696 6.124644 4.524033 0.000000 2.135123 4.668466 4.231149 2.770296 2.874189 4.101042 5.181835 5.124144 4.931724 1.107495 6.275790 2.359207 6.214234 6.129452 4.526218 1.811074 0.000000 2.045383 4.539248 5.379282 3.319493 3.956662 4.438761 6.111907 5.721052 6.283577 1.099504 7.640433 3.655318 7.199949 6.608226 5.962138 1.805620 1.805385 0.000000 3.662525 0.990023 4.713564 3.252260 4.417584 1.974619 3.929160 2.528514 6.180468 5.128736 6.994188 5.382508 4.635657 2.350839 6.809335 5.621841 5.622913 5.523152 0.000000 7.127202 7.740969 3.527294 5.941360 4.632960 6.342406 4.183244 5.586465 2.142253 7.229645 1.094692 4.670451 3.885904 6.273142 2.433991 6.886781 6.889477 8.325538 8.073553 0.000000 6.650047 6.628770 2.867645 5.302434 4.264334 5.293139 2.874753 4.247858 2.161368 7.128177 1.096285 4.733545 2.236526 4.723837 3.109770 6.928940 6.932580 8.213510 6.774540 1.861252 0.000000 1.7634802 0.7614098 0.5336545 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= 128 128 128 128 128 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 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= 3741 NPrTT= 19176 LenC2= 3554 LenP2D= 12574. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 4.64D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -498.508566601601 -498.568483410441 -0.059916808841 -498.678282629155 -0.109799218713 -498.690332599278 -0.012049970123 -498.700515237320 -0.010182638042 -498.701693550248 -0.001178312928 -498.701711293522 -0.000017743274 -498.701720223122 -0.000008929600 -498.701712088085 0.000008135037 -498.701712044832 0.000000043253 -498.701712252251 -0.000000207419 -498.701712286231 -0.000000033981 -498.701712294408 -0.000000008177 -498.701712294525 -0.000000000116 -498.701712294564 -0.000000000039 -498.701712294569 -0.000000000005 -498.701712295 16 4.970592103529e+02 -2.325421959485e+03 7.489174181340e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 939524096 MDV= 903196375 LenX= 903196375 LenY= 903179034 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.57619107e-01 -6.46527303e-02 4.41715838e-02 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 6 6 1 1 1 1 1 1 1 1 1 1 -0.034958487 0.010434913 -0.002033458 -0.034017383 -0.005183539 -0.001330109 0.015950628 0.002137313 0.001052140 0.011201334 -0.021691193 0.000404544 0.009530003 0.001689182 0.003806381 0.008054717 0.011330860 -0.000291813 0.001273875 0.017023455 -0.001607197 0.010831389 -0.001615744 -0.000205062 0.002928404 -0.007876470 0.000013802 -0.013582155 -0.014720657 -0.000505797 0.007606578 -0.000809787 0.000851321 -0.003096581 -0.004171623 -0.000151131 0.006279093 -0.000519554 0.001277826 -0.002886551 0.007624730 0.000129125 -0.000309791 -0.008814441 0.002564974 0.007820112 -0.003432860 0.004465831 0.008234336 -0.003513864 -0.003561685 -0.006283141 0.002231376 -0.000344378 -0.002305167 0.015051994 -0.000267651 0.007132601 -0.001773945 0.000102034 0.000596186 0.006599854 -0.004369696 0.034958487 0.009277411 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -498.714856989017 -498.715883386957 -0.001026397940 -498.715852246748 0.000031140210 -498.715891618782 -0.000039372034 -498.715892101230 -0.000000482448 -498.715870288055 0.000021813175 -498.715870426838 -0.000000138783 -498.715870391020 0.000000035818 -498.715870442048 -0.000000051028 -498.715870442992 -0.000000000944 -498.715870443050 -0.000000000058 -498.715870443062 -0.000000000012 -498.715870443066 -0.000000000004 -498.715870443 13 4.962716556568e+02 -2.302492483317e+03 7.379906669218e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 939524096 MDV= 903196375 LenX= 903196375 LenY= 903179034 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= 8515 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 O O O O O O O O O O O O O O O O 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 -18.793005 -18.790520 -9.968381 -9.964764 -9.949410 -9.914071 -9.911670 -9.906995 -9.906847 -9.904006 -9.891380 -0.977935 -0.960773 -0.779636 -0.713801 -0.685139 -0.661388 -0.629314 -0.572349 -0.555552 -0.502981 -0.495788 -0.456033 -0.444159 -0.418535 -0.412246 -0.398343 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15.958269 15.954993 15.954693 15.955519 15.953803 15.954643 15.956327 2.507949 2.619413 1.565956 1.631675 1.674475 1.643026 1.695794 1.628476 1.482199 1.468300 1.681887 1.498649 1.436240 1.247395 1.160747 1.299170 1.367646 1.367352 1.215844 1.429120 1.543364 1.644068 1.365056 1.706729 1.660104 2.227876 1.339871 1.474421 1.719586 1.441326 1.526602 1.657992 1.673050 1.750516 1.136904 1.558872 1.238831 1.266959 1.773233 1.363935 1.382201 1.683597 1.201081 1.482727 1.904243 1.400310 1.470710 1.106015 1.548963 1.171271 1.374285 1.292247 1.641131 1.290088 1.335831 1.715203 1.256721 1.516445 1.875981 2.037316 1.427479 2.055093 1.970017 1.469261 1.884282 2.376488 2.272073 1.536847 1.805528 2.080020 1.524728 1.915010 1.529548 1.918468 2.243436 2.651851 2.465471 3.014103 2.391468 2.447853 2.617719 2.279902 2.564787 2.379107 2.449805 2.772915 2.697254 3.019867 3.005413 2.944325 2.810233 2.937280 2.891347 2.509000 2.723672 2.878315 2.683175 2.830018 2.707108 2.805416 2.808860 2.615778 2.936211 2.884456 2.762195 2.887043 5.083845 5.396252 57.409715 57.399383 57.391173 57.405428 57.408892 57.398499 57.395701 57.396617 57.382463 105.845588 105.841399 4.962716556568D+02 PT623.100S 2017-04-15T01:23:10.000+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 C C H H H H H H H H H H -0.223626 -0.394602 0.495300 0.244746 -0.551041 0.204523 -0.433608 -0.411492 -0.218560 -0.563548 -0.590297 0.263434 0.245863 0.221985 0.214193 0.222015 0.223784 0.253122 0.355634 0.215449 0.226725 0.00000 -9.91407 -9.91167 -9.90699 -9.90685 -9.90401 -9.89138 -0.97793 -0.96077 -0.77964 -0.71380 -0.68514 -0.66139 -0.62931 -0.57235 -0.55555 -0.50298 -0.49579 -0.45603 -0.44416 -0.41853 -0.41225 -0.39834 -0.38118 -0.37631 -0.36169 -0.34850 -0.33398 -0.30834 -0.30673 -0.30025 -0.28482 -0.27732 -0.24139 -0.20735 -0.17477 -0.05928 -0.03142 0.02393 0.02426 0.05032 0.09052 0.09126 0.10681 0.11684 0.11692 0.14565 0.15141 0.16623 0.16984 0.17231 0.19316 0.19984 0.21978 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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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79301 -18.79052 -9.96838 -9.96476 -9.94941 -9.91407 -9.91167 -9.90699 -9.90685 -9.90401 -9.89138 -0.97793 -0.96077 -0.77964 -0.71380 -0.68514 -0.66139 -0.62931 -0.57235 -0.55555 -0.50298 -0.49579 -0.45603 -0.44416 -0.41853 -0.41225 -0.39834 -0.38118 -0.37631 -0.36169 -0.34850 -0.33398 -0.30834 -0.30673 -0.30025 -0.28482 -0.27732 -0.24139 -0.20735 -0.17477 -0.05928 -0.03142 0.02393 0.02426 0.05032 0.09052 0.09126 0.10681 0.11684 0.11692 0.14565 0.15141 0.16623 0.16984 0.17231 0.19316 0.19984 0.21978 0.23318 0.24359 0.24673 0.25748 0.27083 0.28116 0.29887 0.30037 0.30622 0.30853 0.33569 0.34890 0.36392 0.36434 0.37793 0.38468 0.38769 0.39701 0.40196 0.42440 0.42937 0.43775 0.46544 0.46666 0.49655 0.50651 0.51549 0.52759 0.56716 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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 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 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 1.13234 0.85933 0.94782 0.90280 1.11580 0.99795 1.31144 0.33070 0.16988 0.47494 1.13233 0.85940 0.95209 0.89820 1.09779 1.03692 1.31388 0.35789 0.22806 0.52488 1.17436 0.81395 0.75535 0.43039 0.90468 0.91294 0.78698 -0.15094 -0.36524 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-0.354792 -0.211027 -0.537146 -0.583231 0.242047 0.225544 0.216914 0.211805 0.220335 0.220270 0.247985 0.353827 0.213478 0.210119 0.00000 2.64124336e-01 -5.84373227e-02 -2.02535270e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6713 -0.1485 -0.0051 0.6876 -68.1278 -44.9737 -70.2070 1.1920 -0.0538 -0.6500 -7.0249 16.1291 -9.1042 1.1920 -0.0538 -0.6500 16.8514 22.8682 3.9009 -30.3276 -0.2474 0.6357 -12.0112 1.0127 0.5828 0.5402 -1767.7534 -671.7022 -82.5031 -6.4800 9.1393 -52.7737 4.9744 13.2559 9.8495 -332.3187 -347.9612 -159.1485 -0.5672 3.9315 -4.9251 0 -498.7158704 5.055E-9 2.631E-4 -5.2228556,11.991597,-6.7687414,0.886242,-0.040012,-0.4832432 C01 [X(C9H10O2)] 0.2641243 -0.0584373 -0.0020254 @ 0.000493401 -0.000922647 -0.000012315 0.000093745 -0.000067157 -0.000019255 -0.000411593 -0.000372939 -0.000085521 -0.000453947 0.000100397 -0.000019387 0.000357528 0.000122237 0.000021327 -0.000271482 0.000017100 0.000038807 -0.000058985 0.000453478 0.000055883 0.000295982 -0.000030877 -0.000054472 0.000030973 -0.000240883 0.000120152 -0.000227296 0.001366130 -0.000005083 0.000266088 0.000126598 0.000035608 -0.000088378 -0.000080752 0.000004387 -0.000041440 -0.000028069 -0.000042926 -0.000051842 0.000047903 -0.000001280 0.000016669 0.000018992 -0.000039077 0.000060141 -0.000155335 0.000038961 0.000075057 -0.000139809 -0.000041493 -0.000042633 -0.000167338 0.000012903 0.000014487 -0.000012013 0.000037279 -0.000003353 -0.000011215 -0.000022218 -0.000053121 -0.000023800 -0.000022279 140.0951 AuxInfo=1/0/N:11,10,9,7,8,5,3,6,4,2,1/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:21OOC3C3C3C3C3C3C3CC3HHHHHHHHHH/rB:;;s1;s3s4;s2s4;s3;s6s7;s3;s1;s9;s5;s7;s8;s9;s10;s10;s10;s2;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2100 CBGUSER 000000332 EM64L-G09RevD.01 15-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C9H10O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 140.0951 0 1 AuxInfo=1/0/N:11,10,9,7,8,5,3,6,4,2,1/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:21OOC3C3C3C3C3C3C3CC3HHHHHHHHHH/rB:;;s1;s3s4;s2s4;s3;s6s7;s3;s1;s9;s5;s7;s8;s9;s10;s10;s10;s2;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14793.inp" -scrdir="/scratch/" chk=000000332-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000000332 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 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 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 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| 0.001328 0.000260 0.010713 0.003085 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.141709e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 569.5142778802 130 304 130 40 40 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 0 140.0951 AuxInfo=1/0/N:11,10,9,7,8,5,3,6,4,2,1/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:21OOC3C3C3C3C3C3C3CC3HHHHHHHHHH/rB:;;s1;s3s4;s2s4;s3;s6s7;s3;s1;s9;s5;s7;s8;s9;s10;s10;s10;s2;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.677795 0.000000 3.790086 4.256815 0.000000 1.399571 2.416844 2.478473 0.000000 2.495493 3.706983 1.426037 1.410662 0.000000 2.393520 1.402412 2.855271 1.427413 2.446073 0.000000 4.237236 3.757598 1.417606 2.840509 2.440665 2.455956 0.000000 3.694473 2.476302 2.453486 2.452235 2.806724 1.412114 1.409274 0.000000 4.988768 5.731880 1.477138 3.806036 2.493317 4.331317 2.548811 3.829394 0.000000 1.466313 4.143941 4.311571 2.445042 2.885560 3.732719 5.131568 4.896576 5.184206 0.000000 6.273389 6.693617 2.548773 5.015982 3.790147 5.302170 3.091306 4.497032 1.362270 6.541571 0.000000 2.769711 4.588085 2.172292 2.174014 1.095314 3.441845 3.427471 3.901980 2.669808 2.561333 4.031496 0.000000 5.330796 4.638775 2.184596 3.934775 3.440787 3.439056 1.094398 2.166116 2.797498 6.206869 2.821737 4.341000 0.000000 4.562867 2.724136 3.446676 3.444667 3.905035 2.170456 2.175371 1.098318 4.720315 5.862303 5.180603 5.000298 2.490748 0.000000 5.002970 6.232480 2.181949 4.039831 2.629824 4.869227 3.487374 4.635417 1.100758 4.879427 2.109851 2.332731 3.873205 5.612404 0.000000 2.134650 4.666647 4.227227 2.767761 2.871419 4.098049 5.177061 5.119691 4.928781 1.107505 6.272721 2.358644 6.208696 6.124644 4.524033 0.000000 2.135122 4.668465 4.231149 2.770295 2.874189 4.101042 5.181835 5.124143 4.931724 1.107494 6.275790 2.359206 6.214233 6.129451 4.526218 1.811074 0.000000 2.045384 4.539247 5.379282 3.319493 3.956662 4.438762 6.111907 5.721052 6.283577 1.099505 7.640434 3.655318 7.199948 6.608226 5.962139 1.805620 1.805385 0.000000 3.662525 0.990024 4.713564 3.252260 4.417585 1.974619 3.929160 2.528514 6.180468 5.128737 6.994188 5.382509 4.635657 2.350839 6.809335 5.621842 5.622913 5.523152 0.000000 7.127202 7.740969 3.527294 5.941361 4.632960 6.342406 4.183244 5.586464 2.142253 7.229645 1.094691 4.670451 3.885904 6.273142 2.433992 6.886782 6.889477 8.325539 8.073553 0.000000 6.650047 6.628770 2.867645 5.302434 4.264334 5.293139 2.874753 4.247858 2.161368 7.128177 1.096285 4.733545 2.236525 4.723837 3.109770 6.928940 6.932579 8.213510 6.774539 1.861252 0.000000 C9H10O2 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 0 140.0951 AuxInfo=1/0/N:11,10,9,7,8,5,3,6,4,2,1/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:21OOC3C3C3C3C3C3C3CC3HHHHHHHHHH/rB:;;s1;s3s4;s2s4;s3;s6s7;s3;s1;s9;s5;s7;s8;s9;s10;s10;s10;s2;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 1.7634802 0.7614097 0.5336545 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= 3741 NPrTT= 19176 LenC2= 3554 LenP2D= 12574. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 4.64D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -498.535949285813 -498.585222633102 -0.049273347289 -498.689643079134 -0.104420446033 -498.701988758537 -0.012345679403 -498.714404130437 -0.012415371900 -498.715869612304 -0.001465481867 -498.715901853339 -0.000032241035 -498.715913012792 -0.000011159453 -498.715857834136 0.000055178656 -498.715857852010 -0.000000017874 -498.715857998644 -0.000000146634 -498.715858077534 -0.000000078890 -498.715858085573 -0.000000008039 -498.715858085709 -0.000000000136 -498.715858085764 -0.000000000055 -498.715858085775 -0.000000000010 -498.715858086 16 4.962716705282e+02 -2.302492404157e+03 7.379905976631e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37452178. IVT= 71328 IEndB= 71328 NGot= 2818572288 MDV= 2782244091 LenX= 2782244091 LenY= 2782226750 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= 8515 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= 2818571944 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37387139. 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= 8515 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= 5.45D-15 1.52D-09 XBig12= 5.34D+02 1.48D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 5.45D-15 1.52D-09 XBig12= 1.41D+02 2.35D+00. 63 vectors produced by pass 2 Test12= 5.45D-15 1.52D-09 XBig12= 6.74D-01 9.29D-02. 63 vectors produced by pass 3 Test12= 5.45D-15 1.52D-09 XBig12= 3.03D-04 1.94D-03. 40 vectors produced by pass 4 Test12= 5.45D-15 1.52D-09 XBig12= 1.30D-08 1.85D-05. 6 vectors produced by pass 5 Test12= 5.45D-15 1.52D-09 XBig12= 1.29D-12 1.94D-07. 2 vectors produced by pass 6 Test12= 5.45D-15 1.52D-09 XBig12= 6.40D-16 3.83D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 300 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 112.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 172.491 -4.567 118.226 0.013 0.027 47.558 365.992 -17.760 224.007 0.073 0.076 68.941 (Enter /mnt/data/applications/G09/g09/l716.exe) PT462.500S 2017-04-15T01:24:16.000+02:00 -18.79301 -18.79053 -9.96838 -9.96477 -9.94941 -9.91407 -9.91167 -9.90699 -9.90685 -9.90401 -9.89138 -0.97794 -0.96078 -0.77963 -0.71380 -0.68514 -0.66139 -0.62932 -0.57235 -0.55555 -0.50298 -0.49579 -0.45603 -0.44416 -0.41854 -0.41225 -0.39834 -0.38118 -0.37631 -0.36169 -0.34850 -0.33398 -0.30834 -0.30673 -0.30025 -0.28482 -0.27732 -0.24139 -0.20735 -0.17477 -0.05928 -0.03142 0.02393 0.02426 0.05032 0.09051 0.09126 0.10681 0.11684 0.11692 0.14565 0.15141 0.16623 0.16983 0.17230 0.19315 0.19984 0.21978 0.23317 0.24359 0.24672 0.25748 0.27082 0.28117 0.29886 0.30036 0.30622 0.30854 0.33568 0.34890 0.36391 0.36435 0.37792 0.38466 0.38768 0.39700 0.40195 0.42440 0.42937 0.43774 0.46543 0.46665 0.49655 0.50651 0.51548 0.52759 0.56716 0.60950 0.61738 0.64448 0.68434 0.68776 0.70716 0.72954 0.76390 0.80849 0.82629 0.84390 0.87181 0.89541 0.92295 0.95995 0.96681 0.99568 1.04756 1.04837 1.05432 1.08616 1.11403 1.13204 1.15633 1.16269 1.25699 1.28582 1.32146 1.37876 1.43273 1.72635 1.79018 22.25748 22.49010 22.51667 22.56281 22.59173 22.65395 22.70939 22.71841 22.78554 41.51888 41.56103 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 C C H H H H H H H H H H -0.242980 -0.401439 0.533181 0.219729 -0.527809 0.152245 -0.409051 -0.354769 -0.211038 -0.537155 -0.583248 0.242029 0.225551 0.216912 0.211807 0.220344 0.220274 0.247991 0.353830 0.213476 0.210120 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O C C C C C C C C C -0.242980 -0.047609 0.533181 0.219729 -0.285780 0.152245 -0.183500 -0.137857 0.000769 0.151454 -0.159652 0.00000 2.60980997e-01 -7.10132200e-02 -1.74045427e-04 1.72491382e+02 -4.56707657e+00 1.18226282e+02 1.29713333e-02 2.66599022e-02 4.75578382e+01 -9.9008 -8.8039 -0.0004 0.0004 0.0005 5.8056 61.4711 94.2354 137.6165 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 61.4568 94.2296 137.6143 167.0715 198.2527 235.7334 266.4523 322.0431 334.6169 362.1017 395.4822 453.1796 470.8284 529.5854 545.6679 576.7069 697.8466 698.8114 743.4400 764.3626 801.2924 872.0406 898.0978 912.4087 922.4099 994.4870 1007.2174 1031.9198 1084.9349 1109.8552 1151.8211 1169.3644 1179.2923 1242.8389 1273.6789 1291.3263 1318.4294 1386.7900 1413.4020 1431.9271 1446.9237 1465.9673 1470.9385 1517.2772 1596.3657 1612.4566 1644.4838 2958.6960 3047.0686 3081.8949 3102.1079 3110.7402 3128.4881 3145.0518 3157.1591 3203.5883 3572.3354 2.7391 3.1518 3.5758 3.3606 1.7010 3.8027 1.4729 4.2526 2.8077 1.2333 5.4900 3.1432 4.1974 5.4940 2.4358 3.3565 2.1667 4.6151 2.3455 5.4858 1.5347 1.7173 5.2519 1.3957 1.3544 5.0579 1.1609 1.5072 2.2467 1.2601 1.3531 1.1808 1.7347 2.3972 3.0618 1.6124 1.3231 2.7951 4.7832 1.1943 1.4041 1.0507 1.0642 3.0445 6.1304 6.4913 4.4830 1.0329 1.1040 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