Gaussian 09 GINC-KIMIK2022 CBGUSER 000078468 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 160.08319999999998 0 1 AuxInfo=1/0/N:11,12,7,8,5,6,9,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1,10.1/rA:16OOO1O1C3C3C3C3C3C3C3C3HHHH/rB:s1;;;;s5;s5;s6;s1s3s5;s2s4s6;s7;s8s11;s7;s8;s11;s12;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21191.inp" -scrdir="/scratch/" chk=000078468.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 000078468 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 4 5 5 5 6 6 7 7 8 8 11 11 12 2 9 10 9 10 6 7 9 8 10 11 13 12 14 12 15 16 1.4631 1.358 1.358 1.2198 1.2199 1.3926 1.3961 1.4708 1.3963 1.4706 1.3957 1.0863 1.3955 1.0863 1.3963 1.0863 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 6 6 7 5 5 8 5 5 11 6 6 12 1 1 3 2 2 4 7 7 12 8 8 11 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 9 10 7 9 9 8 10 10 11 13 13 12 14 14 3 5 5 4 6 6 12 15 15 11 16 16 108.5549 108.5215 120.2916 119.2281 120.4004 120.2947 119.2219 120.4044 119.4834 121.3142 119.1965 119.4866 121.3062 119.2012 124.4718 110.8901 123.9889 124.4824 110.8562 124.0115 120.2232 119.8997 119.8758 120.217 119.9108 119.871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 2 2 1 1 7 7 9 9 6 6 9 9 6 6 7 7 5 5 10 10 5 5 8 8 5 5 13 13 6 6 14 14 7 7 15 15 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 2 9 9 10 10 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 10 3 5 4 6 8 10 8 10 11 13 11 13 1 3 1 3 12 14 12 14 2 4 2 4 12 15 12 15 11 16 11 16 8 16 8 16 -77.7765 -135.8846 53.0561 -135.6888 53.2552 -0.6342 176.1467 176.1293 -7.0898 0.3535 179.4575 -176.3718 2.7322 -13.9662 174.9229 162.7937 -8.3172 0.3631 179.4639 -176.3795 2.7213 -14.1663 174.7273 162.611 -8.4954 0.1929 179.7878 -178.9302 0.6647 0.1833 179.781 -178.9366 0.6611 -0.4621 179.9401 179.9429 0.345 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 90 100 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 16 16 16 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= 3240 NPrTT= 17284 LenC2= 3081 LenP2D= 11329. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 7.11D-04 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00623 0.01326 0.01456 0.01899 0.01920 0.02130 0.02140 0.02142 0.02143 0.02144 0.02148 0.04540 0.05057 0.11526 0.16000 0.16000 0.16015 0.16055 0.22000 0.22502 0.23139 0.24499 0.25000 0.25000 0.25000 0.25696 0.34799 0.35219 0.35243 0.35243 0.35251 0.36375 0.41345 0.42191 0.44916 0.46268 0.46307 0.48044 0.51202 0.51337 0.92210 0.95462 RFO step: Lambda=-8.78218968D-07. 1 2 3 0.00167174 0.00000169 0.00000000 0.00002199 0.00002190 0.00002190 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 3.00916 2.67472 2.67473 2.36347 2.36347 2.68912 2.67596 2.79595 2.67596 2.79596 2.66328 2.06837 2.66328 2.06837 2.67896 2.06856 2.06856 2.08328 2.08327 2.09323 2.12505 2.06490 2.09323 2.12505 2.06490 2.09177 2.07171 2.11970 2.09177 2.07171 2.11970 1.99204 2.07484 2.21630 1.99205 2.07484 2.21630 2.09818 2.09168 2.09333 2.09818 2.09167 2.09333 0.00774 3.13862 -0.00435 3.13861 -0.00438 0.00125 -3.13813 -3.13812 0.00568 -0.00060 3.14149 3.13885 -0.00225 -0.00213 3.13788 -3.14154 -0.00153 -0.00060 3.14148 3.13885 -0.00225 -0.00210 3.13789 -3.14151 -0.00152 -0.00069 3.14105 3.14039 -0.00106 -0.00069 3.14104 3.14040 -0.00106 0.00134 -3.14039 -3.14039 0.00106 0.00035 -0.00031 -0.00031 -0.00003 -0.00003 -0.00007 0.00004 -0.00010 0.00004 -0.00010 -0.00007 -0.00001 -0.00007 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00003 -0.00002 -0.00002 0.00003 -0.00002 0.00003 0.00000 -0.00003 0.00003 0.00000 -0.00003 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00003 -0.00003 -0.00004 0.00001 0.00000 0.00002 0.00002 0.00003 0.00002 0.00001 0.00001 0.00001 0.00000 0.00002 0.00002 0.00003 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00335 -0.00093 -0.00092 0.00003 0.00002 -0.00007 0.00015 -0.00058 0.00015 -0.00059 -0.00015 -0.00005 -0.00015 -0.00006 -0.00004 -0.00003 -0.00003 -0.00032 -0.00033 -0.00012 0.00028 -0.00013 -0.00012 0.00029 -0.00013 0.00018 0.00015 -0.00033 0.00019 0.00015 -0.00033 -0.00063 0.00027 0.00041 -0.00064 0.00027 0.00040 -0.00006 -0.00010 0.00016 -0.00006 -0.00009 0.00015 -0.00246 0.00044 0.00137 0.00073 0.00120 -0.00105 -0.00165 -0.00165 -0.00225 0.00081 0.00015 0.00139 0.00073 0.00091 0.00194 0.00033 0.00135 0.00082 0.00015 0.00141 0.00074 0.00108 0.00160 0.00049 0.00101 -0.00033 -0.00016 0.00034 0.00051 -0.00035 -0.00017 0.00034 0.00052 0.00010 -0.00007 -0.00007 -0.00024 0.00052 -0.00034 -0.00034 0.00014 0.00015 -0.00010 -0.00004 0.00018 -0.00004 0.00018 -0.00001 0.00004 -0.00001 0.00004 0.00004 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00004 -0.00011 0.00006 0.00004 -0.00010 0.00006 0.00036 0.00001 -0.00038 0.00037 0.00001 -0.00038 -0.00004 0.00006 -0.00003 -0.00004 0.00006 -0.00002 -0.00192 0.00097 0.00103 0.00095 0.00106 0.00038 -0.00060 -0.00061 -0.00159 -0.00059 -0.00012 0.00037 0.00083 0.00067 0.00074 -0.00031 -0.00024 -0.00059 -0.00012 0.00035 0.00082 0.00064 0.00077 -0.00032 -0.00020 0.00101 0.00056 0.00054 0.00008 0.00102 0.00056 0.00053 0.00007 -0.00123 -0.00077 -0.00078 -0.00032 0.00386 -0.00127 -0.00127 0.00017 0.00017 -0.00016 0.00011 -0.00040 0.00011 -0.00041 -0.00016 -0.00002 -0.00016 -0.00002 0.00001 -0.00003 -0.00004 -0.00044 -0.00044 -0.00012 0.00024 -0.00012 -0.00012 0.00024 -0.00012 0.00022 0.00005 -0.00027 0.00022 0.00005 -0.00027 -0.00025 0.00021 0.00004 -0.00025 0.00021 0.00004 -0.00010 -0.00003 0.00013 -0.00010 -0.00003 0.00013 -0.00438 0.00143 0.00240 0.00169 0.00225 -0.00067 -0.00225 -0.00226 -0.00384 0.00022 0.00003 0.00175 0.00156 0.00158 0.00269 0.00002 0.00113 0.00023 0.00003 0.00175 0.00156 0.00173 0.00237 0.00017 0.00082 0.00068 0.00039 0.00088 0.00059 0.00067 0.00039 0.00087 0.00059 -0.00113 -0.00085 -0.00084 -0.00056 3.01302 2.67346 2.67346 2.36364 2.36364 2.68896 2.67607 2.79555 2.67607 2.79555 2.66313 2.06836 2.66313 2.06836 2.67897 2.06853 2.06853 2.08283 2.08283 2.09311 2.12529 2.06478 2.09311 2.12529 2.06478 2.09200 2.07176 2.11943 2.09200 2.07176 2.11943 1.99179 2.07506 2.21634 1.99179 2.07506 2.21634 2.09808 2.09164 2.09346 2.09808 2.09164 2.09346 0.00336 3.14005 -0.00195 3.14030 -0.00213 0.00058 -3.14038 -3.14038 0.00185 -0.00038 3.14151 3.14060 -0.00069 -0.00055 3.14057 -3.14152 -0.00040 -0.00037 3.14152 3.14060 -0.00069 -0.00037 3.14026 -3.14134 -0.00070 -0.00001 3.14144 3.14127 -0.00047 -0.00002 3.14143 3.14127 -0.00047 0.00021 -3.14124 -3.14124 0.00050 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000352 0.000069 0.005963 0.001672 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.096194e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 2 3 4 5 5 5 6 6 7 7 8 8 11 11 12 2 9 10 9 10 6 7 9 8 10 11 13 12 14 12 15 16 1.5924 1.4154 1.4154 1.2507 1.2507 1.423 1.4161 1.4796 1.4161 1.4796 1.4093 1.0945 1.4093 1.0945 1.4176 1.0946 1.0946 -DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 1 6 6 7 5 5 8 5 5 11 6 6 12 1 1 3 2 2 4 7 7 12 8 8 11 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 9 10 7 9 9 8 10 10 11 13 13 12 14 14 3 5 5 4 6 6 12 15 15 11 16 16 119.3629 119.3626 119.9334 121.7567 118.3098 119.9333 121.7566 118.3099 119.8498 118.7002 121.45 119.8498 118.7003 121.45 114.1355 118.8797 126.9847 114.1358 118.8798 126.9844 120.2168 119.8442 119.939 120.2169 119.844 119.9391 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 2 2 1 1 7 7 9 9 6 6 9 9 6 6 7 7 5 5 10 10 5 5 8 8 5 5 13 13 6 6 14 14 7 7 15 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 2 9 9 10 10 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 10 3 5 4 6 8 10 8 10 11 13 11 13 1 3 1 3 12 14 12 14 2 4 2 4 12 15 12 15 11 16 11 16 8 16 8 0.4436 179.8299 -0.2494 179.8293 -0.2511 0.0717 -179.8015 -179.8013 0.3256 -0.0346 179.9939 179.8427 -0.1289 -0.122 179.7875 -179.9969 -0.0874 -0.0345 179.9938 179.8429 -0.1287 -0.1202 179.7879 -179.9953 -0.0872 -0.0394 179.9686 179.9314 -0.0606 -0.0394 179.9686 179.9314 -0.0606 0.0768 -179.9312 -179.9312 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 160.08319999999998 AuxInfo=1/0/N:11,12,7,8,5,6,9,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1,10.1/rA:16OOO1O1C3C3C3C3C3C3C3C3HHHH/rB:s1;;;;s5;s5;s6;s1s3s5;s2s4s6;s7;s8s11;s7;s8;s11;s12;/rC:;;;;;;;;;;;;;;;; 0.000000 1.463080 0.000000 2.281925 3.355275 0.000000 3.354018 2.282141 5.252693 0.000000 2.330664 2.652232 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.13268 0.85882 0.99085 0.90180 1.26698 0.93689 1.13055 0.34872 0.18743 0.35557 1.13268 0.85882 0.99083 0.90183 1.26754 0.93687 1.13007 0.34884 0.18745 0.35532 1.13254 0.85910 0.98246 0.85198 1.31842 1.07680 0.98055 0.43457 0.19065 0.33715 1.13254 0.85910 0.98249 0.85201 1.31842 1.07687 0.98037 0.43452 0.19076 0.33700 1.17426 0.81382 0.75553 0.44535 0.92087 0.93144 0.79975 0.00063 -0.17005 0.21919 1.17426 0.81382 0.75555 0.44515 0.92091 0.93145 0.79973 0.00064 -0.17013 0.21905 1.17437 0.81399 0.75787 0.54418 0.91948 0.97212 0.73342 0.03612 0.18768 0.20457 1.17437 0.81398 0.75788 0.54408 0.91947 0.97211 0.73346 0.03615 0.18771 0.20460 1.17445 0.81380 0.80838 0.19408 0.87807 0.87908 0.75743 0.11544 0.04554 0.15260 1.17445 0.81380 0.80836 0.19437 0.87809 0.87904 0.75743 0.11541 0.04572 0.15256 1.17440 0.81410 0.76126 0.51314 0.95048 0.93158 0.73564 0.10656 -0.00710 0.22675 1.17440 0.81410 0.76127 0.51300 0.95057 0.93160 0.73569 0.10658 -0.00712 0.22674 0.51309 0.20450 0.51310 0.20451 0.51756 0.23018 0.51761 0.23005 -5.7087 -0.0004 -0.0027 5.7087 -64.0664 -75.7585 -67.5558 0.0012 0.0015 0.3709 5.0605 -6.6316 1.5711 0.0012 0.0015 0.3709 -40.3991 -0.0171 0.0106 -30.4233 0.0029 0.0041 10.6115 0.0064 -0.0556 0.1067 -1080.0993 -1015.9954 -77.9624 0.0098 0.0315 -0.0181 6.7418 0.0042 1.3099 -344.5452 -221.4682 -161.4290 -4.2987 -0.0559 0.0137 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.08319999999998 AuxInfo=1/0/N:11,12,7,8,5,6,9,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1,10.1/rA:16OOO1O1C3C3C3C3C3C3C3C3HHHH/rB:s1;;;;s5;s5;s6;s1s3s5;s2s4s6;s7;s8s11;s7;s8;s11;s12;/rC:;;;;;;;;;;;;;;;; 0.000000 1.592380 0.000000 2.239484 3.705112 0.000000 3.705112 2.239487 5.471429 0.000000 2.493050 2.912261 2.445364 3.710219 0.000000 2.912258 2.493053 3.710219 2.445363 1.423020 0.000000 3.770423 4.328091 2.914065 4.899988 1.416057 2.457889 0.000000 4.328087 3.770425 4.899986 2.914064 2.457887 1.416055 2.836222 0.000000 1.415403 2.597951 1.250694 4.227473 1.479554 2.535803 2.486259 3.825525 0.000000 2.597948 1.415404 4.227473 1.250693 2.535806 1.479557 3.825530 2.486262 2.980445 0.000000 4.937402 5.160945 4.321800 5.141444 2.445021 2.827626 1.409348 2.450923 3.784612 4.306799 0.000000 5.160941 4.937405 5.141442 4.321800 2.827623 2.445020 2.450921 1.409349 4.306793 3.784616 1.417645 0.000000 4.074315 4.959970 2.585285 5.846053 2.166070 3.441254 1.094536 3.930576 2.665447 4.699008 2.189513 3.452148 0.000000 4.959968 4.074319 5.846052 2.585285 3.441253 2.166069 3.930576 1.094536 4.699005 2.665450 3.452150 2.189514 5.024788 0.000000 5.903063 6.232446 4.990288 6.215913 3.436850 3.922255 2.172542 3.440872 4.657569 5.401355 1.094635 2.181029 2.525214 4.357778 0.000000 6.232441 5.903065 6.215912 4.990286 3.922253 3.436848 3.440871 2.172541 5.401350 4.657572 2.181030 1.094636 4.357778 2.525211 2.510263 0.000000 1.2591508 1.0459848 0.5713571 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= 126 126 126 126 126 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 3240 NPrTT= 17284 LenC2= 3071 LenP2D= 11207. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 7.44D-04 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 126 126 126 126 126 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -607.062457727921 -606.407968124136 0.654489603785 -606.964067504970 -0.556099380834 -607.303731171276 -0.339663666306 -607.308782557043 -0.005051385767 -607.314139599168 -0.005357042125 -607.314383270759 -0.000243671591 -607.314499720307 -0.000116449547 -607.314515517667 -0.000015797360 -607.314520017877 -0.000004500210 -607.314461938811 0.000058079066 -607.314461908934 0.000000029877 -607.314462085935 -0.000000177002 -607.314462126206 -0.000000040270 -607.314462160169 -0.000000033964 -607.314462162125 -0.000000001956 -607.314462162129 -0.000000000004 -607.314462162150 -0.000000000021 -607.314462162150 0.000000000000 -607.314462162 19 6.057146031312e+02 -2.753843944908e+03 8.746714950663e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227446. IVT= 69270 IEndB= 69270 NGot= 939524096 MDV= 905369931 LenX= 905369931 LenY= 905353106 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.24596035e+00 -1.49493900e-04 -1.07713994e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 0.056900201 0.017652800 0.026446336 0.056911915 -0.017614108 -0.026602910 0.016656421 0.037087836 0.001704404 0.016611834 -0.036924172 -0.001642480 -0.006474765 0.012581016 -0.007619492 -0.006683487 -0.012618205 0.007656721 -0.004776510 0.010033205 -0.002072355 -0.004527202 -0.010074560 0.002077188 -0.053173666 0.004855759 -0.005569938 -0.053079372 -0.005094948 0.005624599 -0.008770207 0.006535680 0.000451286 -0.008830680 -0.006374894 -0.000460305 0.004535596 0.005402675 -0.000338560 0.004533064 -0.005402479 0.000345664 -0.004884220 0.003141716 0.000110504 -0.004948922 -0.003187322 -0.000110663 0.056911915 0.019760127 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -607.352995557916 -607.353025813415 -0.000030255498 -607.353024735191 0.000001078224 -607.353025992747 -0.000001257556 -607.353026272839 -0.000000280092 -607.353026372073 -0.000000099234 -607.353026374255 -0.000000002182 -607.353026374343 -0.000000000088 -607.353026374360 -0.000000000017 -607.353026374365 -0.000000000005 -607.353026374 10 6.046590889613e+02 -2.712108277914e+03 8.545169569294e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227446. IVT= 69270 IEndB= 69270 NGot= 939524096 MDV= 905369931 LenX= 905369931 LenY= 905353106 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.877386 -18.877383 -18.805047 -18.805044 -10.068897 -10.068870 -9.982647 -9.982374 -9.963055 -9.962839 -9.962556 -9.962506 -1.068532 -1.025678 -0.983649 -0.902898 -0.842124 -0.755032 -0.742644 -0.642078 -0.631063 -0.580526 -0.557874 -0.521768 -0.472971 -0.460761 -0.452578 -0.433805 -0.427491 -0.416946 -0.412387 -0.398628 -0.378626 -0.375633 -0.366249 -0.356481 -0.328831 -0.285860 -0.282756 -0.273149 -0.272431 -0.268129 -0.156755 -0.142272 -0.115487 -0.043406 -0.032935 0.055728 0.078388 0.083239 0.094045 0.101770 0.118271 0.127081 0.147970 0.156964 0.179318 0.190735 0.213400 0.228199 0.235683 0.237240 0.258644 0.260618 0.273469 0.289995 0.310411 0.317658 0.329659 0.330067 0.334184 0.343646 0.367503 0.377666 0.378743 0.403231 0.406201 0.409658 0.421504 0.421524 0.472764 0.493730 0.524390 0.558944 0.568321 0.587493 0.602959 0.607589 0.639139 0.665205 0.667466 0.681724 0.707318 0.740257 0.741399 0.805784 0.816201 0.838436 0.859111 0.866988 0.911819 0.938686 0.955074 0.988864 1.006616 1.033251 1.040570 1.095064 1.139308 1.186186 1.251654 1.428194 1.439271 1.641379 1.663017 1.750498 22.187625 22.425397 22.477016 22.524587 22.531236 22.624014 22.642328 22.725093 41.392751 41.445847 41.494456 41.523203 29.115729 29.116338 29.116490 29.117151 15.953425 15.956299 15.953249 15.952463 15.955985 15.954081 15.955459 15.954525 2.510495 2.595251 2.797121 3.044156 1.547715 1.667713 1.667406 1.715945 1.765240 1.978019 1.382131 1.803822 1.513532 1.414493 1.446128 1.404391 2.322633 2.254249 1.652386 2.278615 1.266175 2.162452 1.841684 1.697421 2.131722 1.438224 1.280507 2.506036 2.463308 2.679382 3.522795 1.907819 1.667503 2.087217 1.912815 2.210965 2.083421 1.824440 1.310191 1.503366 1.956963 2.255983 1.544983 1.447134 1.401727 1.610962 1.212185 1.292792 1.983846 1.359199 1.277404 1.247221 2.235952 1.826813 1.868023 2.106854 1.699602 1.369718 1.937156 1.485836 2.542677 1.426391 1.929656 2.197117 1.490187 2.271072 1.794541 2.484341 3.427744 1.553146 2.610777 1.998855 2.792046 2.558684 2.407351 2.695962 2.664714 2.535526 2.677039 2.484879 2.675711 2.293602 2.645494 2.611561 2.632352 2.452573 2.546520 2.782834 2.817498 2.818087 2.945284 2.961061 2.986817 2.645324 3.222913 2.598004 2.898005 2.772935 2.693536 2.875878 5.057410 5.327258 5.065080 5.338724 57.413472 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6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.13293 0.85857 1.00943 0.91291 1.14166 0.79901 1.29985 0.30623 0.20984 0.45785 1.13293 0.85857 1.00943 0.91291 1.14164 0.79902 1.29985 0.30620 0.20987 0.45785 1.13260 0.85905 0.98530 0.86440 1.26483 1.04203 1.04429 0.43655 0.20017 0.36864 1.13260 0.85905 0.98530 0.86440 1.26483 1.04203 1.04429 0.43656 0.20016 0.36864 1.17432 0.81388 0.75331 0.46605 0.90805 0.91609 0.79630 -0.03003 -0.17252 0.22882 1.17432 0.81388 0.75331 0.46605 0.90806 0.91608 0.79630 -0.03004 -0.17250 0.22882 1.17440 0.81401 0.75779 0.56647 0.90916 0.96734 0.72845 0.03101 0.17733 0.20662 1.17440 0.81401 0.75779 0.56647 0.90916 0.96735 0.72846 0.03101 0.17733 0.20662 1.17457 0.81383 0.80652 0.24677 0.85727 0.86378 0.74493 0.10446 0.03790 0.16837 1.17457 0.81383 0.80652 0.24677 0.85724 0.86380 0.74493 0.10444 0.03792 0.16837 1.17444 0.81414 0.76126 0.53124 0.94536 0.92265 0.72850 0.10457 -0.00711 0.22731 1.17444 0.81414 0.76126 0.53124 0.94537 0.92265 0.72849 0.10460 -0.00714 0.22731 0.50820 0.20926 0.50820 0.20926 0.51297 0.23582 0.51297 0.23582 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O O C C C C C C C C H H H H -0.128275 -0.128274 -0.197854 -0.197854 0.145732 0.145731 -0.332600 -0.332601 0.181603 0.181602 -0.202356 -0.202356 0.282539 0.282539 0.251213 0.251213 0.00000 -2.67039623e+00 2.55752156e-04 -1.12124120e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.7875 0.0007 0.0000 6.7875 -65.2125 -77.7925 -67.6827 -0.0012 0.0004 0.1081 5.0167 -7.5633 2.5466 -0.0012 0.0004 0.1081 -52.7070 0.0127 0.0114 -35.7784 -0.0012 0.0037 10.7139 -0.0004 0.0046 0.2516 -1149.2191 -1119.9339 -65.8662 0.0033 0.0028 0.0017 3.7772 -0.0018 2.6192 -374.1692 -231.0263 -175.2114 1.0453 0.0023 0.0053 0 -607.3530264 9.755E-9 1.34E-4 3.7298141,-5.623128,1.8933139,-0.0008562,0.0002644,0.0803887 C01 [X(C8H4O4)] -2.6703962 0.0002558 -0.0000011 @ -0.000272991 0.000507873 0.000025052 -0.000273888 -0.000508068 -0.000025695 0.000011003 -0.000034726 0.000007652 0.000011608 0.000034334 -0.000008229 0.000143155 -0.000060773 -0.000086482 0.000145307 0.000060778 0.000085720 -0.000070364 -0.000045955 -0.000014265 -0.000071610 0.000046190 0.000014146 0.000160270 -0.000144286 0.000038404 0.000158471 0.000145256 -0.000036413 0.000035222 0.000081502 0.000002441 0.000035664 -0.000082324 -0.000002341 -0.000017058 -0.000005630 0.000000522 -0.000017140 0.000005568 -0.000000516 0.000011158 -0.000001616 -0.000025392 0.000011192 0.000001878 0.000025396 160.08319999999998 AuxInfo=1/0/N:11,12,7,8,5,6,9,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1,10.1/rA:16OOO1O1C3C3C3C3C3C3C3C3HHHH/rB:s1;;;;s5;s5;s6;s1s3s5;s2s4s6;s7;s8s11;s7;s8;s11;s12;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000078468 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C8H4O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 160.08319999999998 0 1 AuxInfo=1/0/N:11,12,7,8,5,6,9,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1,10.1/rA:16OOO1O1C3C3C3C3C3C3C3C3HHHH/rB:s1;;;;s5;s5;s6;s1s3s5;s2s4s6;s7;s8s11;s7;s8;s11;s12;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8791.inp" -scrdir="/scratch/" chk=000078468-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000078468 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000508 0.000134 0.008734 0.003309 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.220424e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 645.5792132784 128 304 128 42 42 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.08319999999998 AuxInfo=1/0/N:11,12,7,8,5,6,9,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1,10.1/rA:16OOO1O1C3C3C3C3C3C3C3C3HHHH/rB:s1;;;;s5;s5;s6;s1s3s5;s2s4s6;s7;s8s11;s7;s8;s11;s12;/rC:;;;;;;;;;;;;;;;; 0.000000 1.592380 0.000000 2.239485 3.705112 0.000000 3.705111 2.239487 5.471428 0.000000 2.493050 2.912262 2.445363 3.710219 0.000000 2.912259 2.493053 3.710219 2.445363 1.423020 0.000000 3.770423 4.328092 2.914064 4.899988 1.416057 2.457890 0.000000 4.328087 3.770425 4.899986 2.914063 2.457888 1.416055 2.836223 0.000000 1.415403 2.597951 1.250694 4.227472 1.479554 2.535804 2.486260 3.825526 0.000000 2.597948 1.415403 4.227473 1.250693 2.535807 1.479558 3.825531 2.486263 2.980446 0.000000 4.937402 5.160945 4.321799 5.141444 2.445020 2.827625 1.409348 2.450923 3.784612 4.306799 0.000000 5.160940 4.937405 5.141441 4.321800 2.827623 2.445020 2.450921 1.409350 4.306793 3.784616 1.417644 0.000000 4.074316 4.959970 2.585285 5.846053 2.166069 3.441254 1.094535 3.930576 2.665447 4.699009 2.189513 3.452147 0.000000 4.959967 4.074319 5.846052 2.585285 3.441254 2.166069 3.930576 1.094536 4.699005 2.665450 3.452150 2.189514 5.024787 0.000000 5.903063 6.232446 4.990288 6.215912 3.436849 3.922255 2.172542 3.440873 4.657569 5.401356 1.094635 2.181028 2.525213 4.357778 0.000000 6.232441 5.903065 6.215911 4.990286 3.922254 3.436848 3.440871 2.172542 5.401350 4.657573 2.181030 1.094636 4.357777 2.525212 2.510263 0.000000 C8H4O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.08319999999998 AuxInfo=1/0/N:11,12,7,8,5,6,9,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1,10.1/rA:16OOO1O1C3C3C3C3C3C3C3C3HHHH/rB:s1;;;;s5;s5;s6;s1s3s5;s2s4s6;s7;s8s11;s7;s8;s11;s12;/rC:;;;;;;;;;;;;;;;; 1.2591509 1.0459848 0.5713571 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= 3240 NPrTT= 17284 LenC2= 3071 LenP2D= 11207. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 7.44D-04 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 126 126 126 126 126 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -607.084565203973 -606.194300722254 0.890264481719 -606.844618856369 -0.650318134115 -607.347229762762 -0.502610906393 -607.346783736989 0.000446025773 -607.346179822577 0.000603914412 -607.350765680098 -0.004585857522 -607.353021603894 -0.002255923795 -607.353039896395 -0.000018292502 -607.353045139223 -0.000005242827 -607.353026016554 0.000019122669 -607.353026016860 -0.000000000306 -607.353026053366 -0.000000036506 -607.353026192806 -0.000000139440 -607.353026215314 -0.000000022508 -607.353026221784 -0.000000006470 -607.353026221816 -0.000000000031 -607.353026221839 -0.000000000023 -607.353026221849 -0.000000000010 -607.353026222 19 6.046590926347e+02 -2.712108296539e+03 8.545169644042e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227654. IVT= 69478 IEndB= 69478 NGot= 939524096 MDV= 905369723 LenX= 905369723 LenY= 905352898 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= 8256 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 939523804 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35163188. 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 7.08D-15 1.96D-09 XBig12= 5.88D+02 1.50D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 7.08D-15 1.96D-09 XBig12= 3.20D+02 4.38D+00. 48 vectors produced by pass 2 Test12= 7.08D-15 1.96D-09 XBig12= 1.64D+00 3.88D-01. 48 vectors produced by pass 3 Test12= 7.08D-15 1.96D-09 XBig12= 1.54D-03 6.67D-03. 46 vectors produced by pass 4 Test12= 7.08D-15 1.96D-09 XBig12= 8.20D-07 1.38D-04. 14 vectors produced by pass 5 Test12= 7.08D-15 1.96D-09 XBig12= 3.39D-11 1.03D-06. 2 vectors produced by pass 6 Test12= 7.08D-15 1.96D-09 XBig12= 3.61D-15 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 254 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 124.383 0.000 135.884 0.000 0.046 37.543 268.237 0.000 412.027 0.000 0.061 54.215 (Enter /mnt/data/applications/G09/g09/l716.exe) PT467.700S 2017-06-13T10:21:45.000+02:00 -18.87739 -18.87738 -18.80505 -18.80504 -10.06890 -10.06887 -9.98265 -9.98237 -9.96305 -9.96284 -9.96256 -9.96251 -1.06853 -1.02568 -0.98365 -0.90290 -0.84212 -0.75503 -0.74264 -0.64208 -0.63106 -0.58053 -0.55787 -0.52177 -0.47297 -0.46076 -0.45258 -0.43380 -0.42749 -0.41695 -0.41239 -0.39863 -0.37863 -0.37563 -0.36625 -0.35648 -0.32883 -0.28586 -0.28276 -0.27315 -0.27243 -0.26813 -0.15676 -0.14227 -0.11549 -0.04341 -0.03293 0.05573 0.07839 0.08324 0.09405 0.10177 0.11827 0.12708 0.14797 0.15696 0.17932 0.19073 0.21340 0.22820 0.23568 0.23724 0.25864 0.26062 0.27347 0.28999 0.31041 0.31766 0.32966 0.33007 0.33418 0.34365 0.36750 0.37767 0.37874 0.40323 0.40620 0.40966 0.42150 0.42152 0.47276 0.49373 0.52439 0.55894 0.56832 0.58749 0.60296 0.60759 0.63914 0.66521 0.66747 0.68172 0.70732 0.74026 0.74140 0.80578 0.81620 0.83844 0.85911 0.86699 0.91182 0.93869 0.95507 0.98886 1.00662 1.03325 1.04057 1.09506 1.13931 1.18619 1.25165 1.42819 1.43927 1.64138 1.66302 1.75050 22.18762 22.42540 22.47702 22.52459 22.53124 22.62401 22.64233 22.72509 41.39275 41.44585 41.49446 41.52320 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O O C C C C C C C C H H H H -0.128275 -0.128274 -0.197854 -0.197853 0.145731 0.145730 -0.332601 -0.332601 0.181603 0.181603 -0.202356 -0.202355 0.282539 0.282539 0.251213 0.251212 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O O C C C C C C C C -0.128275 -0.128274 -0.197854 -0.197853 0.145731 0.145730 -0.050062 -0.050062 0.181603 0.181603 0.048857 0.048857 0.00000 -2.67039593e+00 -9.58996562e-06 6.17803132e-08 1.24383217e+02 -6.86157511e-06 1.35884159e+02 3.15966552e-07 4.59946635e-02 3.75427274e+01 -10.8654 -10.3149 -0.0011 -0.0010 -0.0007 7.5165 84.0380 105.0022 185.4092 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 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 84.0380 104.9906 185.4011 191.6410 243.2164 344.1968 411.0202 411.9418 424.4127 435.7069 497.1697 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