Gaussian 09 GINC-KIMIK2025 CBGUSER 000013546 EM64L-G09RevD.01 20-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 104.063 0 1 AuxInfo=1/0/N:4,5,8,6,3,7,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.1/rA:18OO1C3CCC3C3CHHHHHHHHHH/rB:;;s3;s3;s3;s1s2s6;s1;s4;s4;s4;s5;s5;s5;s6;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10766.inp" -scrdir="/scratch/" chk=000013546.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 000013546 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 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 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 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 (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 3 3 4 4 4 5 5 5 6 6 8 8 8 7 8 7 4 5 6 9 10 11 12 13 14 7 15 16 17 18 1.3617 1.4316 1.2195 1.5073 1.5031 1.3453 1.095 1.0952 1.095 1.0917 1.0947 1.0957 1.4823 1.0879 1.0933 1.0942 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 4 4 5 3 3 3 9 9 10 3 3 3 12 12 13 3 3 7 1 1 2 1 1 1 16 16 17 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 8 5 6 6 9 10 11 10 11 11 12 13 14 13 14 14 7 15 15 2 6 6 16 17 18 17 18 18 115.4729 113.9597 119.7068 126.3297 110.1712 112.4737 110.3004 107.5826 108.5541 107.6265 113.5818 110.1134 110.0909 108.3132 106.3187 108.2257 125.4066 119.3844 115.1961 126.671 107.278 126.0454 108.1131 110.2456 110.2421 108.7321 108.7311 110.7096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 7 7 7 5 5 5 6 6 6 4 4 4 6 6 6 4 4 5 5 3 3 15 15 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 7 7 8 8 8 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 2 6 16 17 18 9 10 11 9 10 11 12 13 14 12 13 14 7 15 7 15 1 2 1 2 0.0127 -179.1633 -179.9662 61.2972 -61.2329 -59.1073 -179.1228 60.7165 121.5649 1.5494 -118.6113 -166.6423 71.6917 -47.5571 12.6329 -109.033 131.7181 -179.9962 1.3748 0.7664 -177.8627 -151.8974 28.92 26.7824 -152.4002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 80 108 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 18 18 18 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= 2346 NPrTT= 11826 LenC2= 2263 LenP2D= 8171. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 2.05D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00061 0.00212 0.00548 0.01256 0.01467 0.02046 0.02208 0.02773 0.05995 0.06693 0.06886 0.07309 0.07507 0.10262 0.10719 0.15819 0.15904 0.15992 0.15999 0.16006 0.16045 0.16172 0.16195 0.16265 0.16668 0.23283 0.24141 0.25011 0.25052 0.27662 0.31338 0.32252 0.32827 0.34146 0.34199 0.34242 0.34300 0.34331 0.34348 0.34409 0.34580 0.34990 0.37505 0.42311 0.43681 0.51617 0.62391 0.91565 RFO step: Lambda=-4.84941020D-08. 1 2 3 0.00144675 0.00000158 0.00000000 0.00000152 0.00000019 0.00000019 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 A27 A28 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 2.66731 2.79459 2.38134 2.86636 2.86046 2.59225 2.09333 2.08380 2.09351 2.07663 2.09407 2.09413 2.78856 2.07032 2.07729 2.08529 2.08528 2.01122 2.01635 2.08886 2.17798 1.92931 1.96187 1.92839 1.89242 1.85642 1.89183 1.95820 1.91836 1.91807 1.90525 1.90570 1.85534 2.20681 2.08579 1.99058 2.12038 1.90021 2.26259 1.82999 1.92799 1.92762 1.93923 1.93943 1.89930 -0.00089 3.14031 -3.14044 1.05221 -1.04986 -1.01689 -3.13411 1.03327 2.12596 0.00874 -2.10707 -3.13991 1.01989 -1.01615 0.00035 -2.12303 2.12410 3.13962 -0.00087 -0.00058 -3.14107 -3.13902 0.00214 0.00152 -3.14051 -0.00004 -0.00007 -0.00012 0.00001 0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00007 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00003 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00026 0.00002 -0.00013 0.00001 0.00004 0.00000 0.00007 0.00005 -0.00004 0.00003 0.00000 0.00003 0.00023 0.00002 0.00005 0.00001 0.00000 0.00008 -0.00014 0.00001 0.00013 -0.00017 0.00002 0.00016 -0.00015 0.00004 0.00012 0.00006 -0.00014 0.00015 -0.00024 0.00011 0.00005 0.00009 -0.00008 -0.00002 0.00008 -0.00002 -0.00006 0.00001 -0.00004 -0.00001 -0.00007 -0.00003 0.00013 -0.00004 -0.00010 0.00054 0.00064 0.00051 -0.00247 -0.00217 -0.00244 -0.00274 -0.00243 -0.00270 0.00196 0.00232 0.00225 0.00224 0.00260 0.00253 -0.00016 0.00029 -0.00045 0.00000 0.00055 0.00049 0.00011 0.00005 0.00004 -0.00016 -0.00004 0.00002 0.00005 -0.00004 0.00000 -0.00001 -0.00001 -0.00002 0.00003 -0.00003 0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00005 0.00000 0.00004 -0.00004 0.00002 -0.00001 -0.00006 0.00000 0.00003 0.00002 0.00001 -0.00004 0.00001 0.00006 -0.00001 -0.00004 -0.00012 0.00017 -0.00005 0.00003 -0.00002 0.00000 0.00004 0.00007 0.00008 -0.00006 -0.00004 -0.00008 0.00004 -0.00001 0.00046 0.00047 0.00048 -0.00052 -0.00053 -0.00051 -0.00053 -0.00054 -0.00052 -0.00006 -0.00011 -0.00005 -0.00005 -0.00011 -0.00004 0.00018 0.00000 0.00018 -0.00001 0.00002 -0.00003 0.00020 0.00014 -0.00022 -0.00014 -0.00017 0.00003 0.00009 -0.00004 0.00007 0.00004 -0.00005 0.00001 0.00004 0.00000 0.00024 0.00001 0.00004 0.00003 0.00002 0.00013 -0.00014 0.00005 0.00009 -0.00014 0.00001 0.00010 -0.00016 0.00006 0.00014 0.00007 -0.00018 0.00016 -0.00018 0.00010 0.00001 -0.00003 0.00009 -0.00006 0.00010 -0.00004 -0.00006 0.00006 0.00003 0.00007 -0.00013 -0.00007 0.00005 0.00000 -0.00011 0.00100 0.00111 0.00098 -0.00300 -0.00270 -0.00295 -0.00327 -0.00296 -0.00322 0.00190 0.00221 0.00220 0.00219 0.00249 0.00248 0.00002 0.00029 -0.00027 -0.00001 0.00057 0.00045 0.00031 0.00020 2.66709 2.79445 2.38117 2.86639 2.86055 2.59221 2.09340 2.08384 2.09346 2.07663 2.09410 2.09414 2.78880 2.07034 2.07732 2.08532 2.08530 2.01134 2.01621 2.08891 2.17807 1.92917 1.96187 1.92849 1.89226 1.85648 1.89197 1.95827 1.91819 1.91823 1.90508 1.90581 1.85535 2.20678 2.08589 1.99052 2.12049 1.90017 2.26253 1.83004 1.92801 1.92769 1.93909 1.93936 1.89934 -0.00089 3.14021 -3.13945 1.05331 -1.04888 -1.01989 -3.13681 1.03032 2.12270 0.00578 -2.11028 -3.13800 1.02210 -1.01396 0.00254 -2.12054 2.12659 3.13964 -0.00058 -0.00086 -3.14108 -3.13845 0.00259 0.00184 -3.14031 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000124 0.000022 0.005414 0.001447 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.041318e-07 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 3 3 4 4 4 5 5 5 6 6 8 8 8 7 8 7 4 5 6 9 10 11 12 13 14 7 15 16 17 18 1.4115 1.4788 1.2601 1.5168 1.5137 1.3718 1.1077 1.1027 1.1078 1.0989 1.1081 1.1082 1.4756 1.0956 1.0993 1.1035 1.1035 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A27 A28 7 4 4 5 3 3 3 9 9 10 3 3 3 12 12 13 3 3 7 1 1 2 1 1 1 16 16 17 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 8 5 6 6 9 10 11 10 11 11 12 13 14 13 14 14 7 15 15 2 6 6 16 17 18 17 18 18 115.2342 115.5281 119.6828 124.7891 110.5414 112.4067 110.4887 108.4278 106.3648 108.3938 112.1967 109.9142 109.8971 109.1629 109.1887 106.3031 126.4409 119.5071 114.0519 121.4891 108.874 129.6369 104.8506 110.4655 110.4444 111.1094 111.1211 108.8216 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 7 7 7 5 5 5 6 6 6 4 4 4 6 6 6 4 4 5 5 3 3 15 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 7 7 8 8 8 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 2 6 16 17 18 9 10 11 9 10 11 12 13 14 12 13 14 7 15 7 15 1 2 1 -0.0507 179.9267 -179.9342 60.2869 -60.1525 -58.2637 -179.5715 59.2018 121.8086 0.5008 -120.726 -179.9033 58.4356 -58.2214 0.0202 -121.6408 121.7022 179.8871 -0.0496 -0.0335 -179.9702 -179.8524 0.1226 0.0873 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 104.063 AuxInfo=1/0/N:4,5,8,6,3,7,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.1/rA:18OO1C3CCC3C3CHHHHHHHHHH/rB:;;s3;s3;s3;s1s2s6;s1;s4;s4;s4;s5;s5;s5;s6;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.307524 0.000000 3.537923 3.026311 0.000000 4.702705 4.505344 1.507343 0.000000 4.318466 3.048505 1.503089 2.524185 0.000000 2.291372 2.410785 1.345342 2.468181 2.542678 0.000000 1.361652 1.219496 2.513582 3.879013 3.094689 1.482334 0.000000 1.431567 2.723844 4.802753 6.071125 5.329247 3.629998 2.362246 0.000000 5.481575 4.958794 2.146943 1.094985 2.778492 3.192189 4.518522 6.806913 0.000000 4.646813 4.912001 2.175710 1.095222 3.481973 2.597585 4.079146 6.069597 1.767213 0.000000 5.259117 5.124176 2.148603 1.095031 2.792794 3.176833 4.506972 6.605943 1.777964 1.767747 0.000000 3.961098 2.396495 2.182643 3.477438 1.091674 2.747683 2.741276 4.736849 3.827600 4.330519 3.730083 0.000000 5.028801 3.471092 2.142273 2.876255 1.094710 3.181510 3.714368 5.992512 2.700177 3.851983 3.296059 1.772329 0.000000 5.046306 3.980287 2.142729 2.692802 1.095691 3.298721 3.949230 6.069683 2.985760 3.727037 2.514756 1.750564 1.774604 0.000000 2.428248 3.279276 2.104718 2.651001 3.511411 1.087926 2.180362 3.841850 3.427570 2.308350 3.388317 3.820736 4.096371 4.162326 0.000000 2.053711 3.793904 5.578529 6.722580 6.242490 4.342384 3.271282 1.093255 7.527785 6.582751 7.216074 5.707286 6.959190 6.921357 4.327034 0.000000 2.081035 2.727214 5.161555 6.458814 5.633807 3.996444 2.663241 1.094182 7.060653 6.466401 7.121767 5.033215 6.124598 6.499374 4.231441 1.777852 0.000000 2.081023 2.726181 4.987606 6.346886 5.239885 4.005449 2.662741 1.094223 7.096687 6.502151 6.758620 4.481150 5.958666 5.881194 4.428667 1.777874 1.800375 0.000000 4.7643003 1.0742912 0.9160942 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84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 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 H 1S|2S|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 1.13233 0.85932 0.95048 0.87142 0.99850 1.20037 1.25397 0.13512 0.37973 0.45600 1.13246 0.85922 0.97340 0.83827 1.30299 1.06886 1.03454 0.43714 0.20792 0.37430 1.17451 0.81406 0.76735 0.34448 0.92431 0.89315 0.71900 -0.07117 -0.17772 0.16052 1.17419 0.81429 0.72807 0.71543 0.90207 0.91411 0.92821 0.18188 0.20054 0.22357 1.17415 0.81429 0.72541 0.71986 0.94971 0.88363 0.92120 0.25248 0.14324 0.20545 1.17433 0.81403 0.75011 0.53358 0.89903 0.92567 0.81933 0.07306 0.21169 0.26865 1.17453 0.81394 0.80581 0.21081 0.88401 0.85806 0.74884 0.07494 0.06769 0.15804 1.17427 0.81435 0.75060 0.65501 0.73568 0.95076 0.98294 0.07992 0.17981 0.20077 0.51094 0.26064 0.51475 0.24895 0.51132 0.26023 0.51054 0.21466 0.50954 0.25652 0.51225 0.27453 0.51558 0.23377 0.51640 0.24809 0.51428 0.24712 0.51457 0.24849 -0.5512 1.2069 0.6338 1.4705 -36.2494 -51.8590 -48.6167 1.3810 0.7879 -2.2053 9.3256 -6.2840 -3.0416 1.3810 0.7879 -2.2053 32.9522 6.1689 -2.0449 -4.7651 2.3249 2.1022 3.6174 -1.5959 -0.1973 -1.6993 -1161.9188 -301.6351 -87.4241 16.7809 9.5195 4.1785 0.8797 -4.3413 5.8525 -269.1829 -218.0829 -64.9237 4.9977 5.3701 0.4102 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104.063 AuxInfo=1/0/N:4,5,8,6,3,7,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.1/rA:18OO1C3CCC3C3CHHHHHHHHHH/rB:;;s3;s3;s3;s1s2s6;s1;s4;s4;s4;s5;s5;s5;s6;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.332036 0.000000 3.673644 3.097196 0.000000 4.816768 4.600832 1.516813 0.000000 4.483569 3.041566 1.513688 2.563376 0.000000 2.348905 2.477491 1.371759 2.498632 2.557812 0.000000 1.411481 1.260150 2.542441 3.907798 3.112431 1.475643 0.000000 1.478834 2.712949 4.955465 6.215414 5.495566 3.717748 2.441102 0.000000 5.524116 5.147610 2.169551 1.107743 2.827304 3.237382 4.565253 6.887680 0.000000 4.706049 5.021642 2.189012 1.102698 3.520681 2.622116 4.096472 6.172805 1.793124 0.000000 5.513668 5.144298 2.168957 1.107840 2.833532 3.230702 4.558683 6.877202 1.773678 1.792819 0.000000 4.106156 2.223608 2.180747 3.516152 1.098903 2.713700 2.696594 4.874062 3.835571 4.356568 3.838871 0.000000 5.220829 3.770076 2.159137 2.818160 1.108133 3.276479 3.879460 6.220906 2.629480 3.827457 3.180481 1.798609 0.000000 5.220014 3.771157 2.158946 2.816297 1.108168 3.276635 3.879680 6.219686 3.166882 3.829585 2.634260 1.798926 1.773538 0.000000 2.402249 3.363876 2.135978 2.687293 3.539165 1.095568 2.166929 3.880699 3.471351 2.337458 3.461204 3.802431 4.175256 4.175065 0.000000 2.056354 3.781967 5.726570 6.853402 6.434006 4.403930 3.324597 1.099252 7.550500 6.650497 7.537884 5.893932 7.154651 7.152762 4.313042 0.000000 2.132084 2.694397 5.202641 6.530097 5.563200 4.079058 2.733793 1.103488 7.057262 6.584113 7.270193 4.845091 6.140735 6.393720 4.382063 1.816528 0.000000 2.131817 2.692952 5.199644 6.526629 5.559266 4.077344 2.732484 1.103482 7.274285 6.583511 7.042720 4.841082 6.390648 6.135585 4.381190 1.816650 1.794732 0.000000 4.8030200 1.0352366 0.8656552 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= 100 100 100 100 100 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 2346 NPrTT= 11826 LenC2= 2252 LenP2D= 8120. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 2.13D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 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= 100 100 100 100 100 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -384.357173322128 -384.345256670508 0.011916651620 -384.483890908292 -0.138634237784 -384.495447229032 -0.011556320740 -384.572014342873 -0.076567113842 -384.575084146132 -0.003069803258 -384.575342902537 -0.000258756405 -384.575353412876 -0.000010510340 -384.575313184210 0.000040228666 -384.575312174691 0.000001009519 -384.575313458220 -0.000001283528 -384.575313437886 0.000000020333 -384.575313471781 -0.000000033895 -384.575313472079 -0.000000000298 -384.575313472096 -0.000000000016 -384.575313472110 -0.000000000014 -384.575313472 16 3.832444459979e+02 -1.636371399274e+03 4.997143776011e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13738528. IVT= 49786 IEndB= 49786 NGot= 939524096 MDV= 926720536 LenX= 926720536 LenY= 926710095 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.16868115e-01 4.74849056e-01 2.49352710e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.009632063 0.022082905 0.004496729 0.018061020 -0.053967640 -0.006318272 -0.017777531 -0.004405696 0.001236518 0.003586630 0.004314417 -0.001222262 0.006377169 -0.001493418 0.005895081 0.014508118 0.003705530 -0.002610513 -0.046284319 0.040799051 0.000310130 0.022849801 -0.003323948 0.002600732 -0.007117149 -0.003418046 -0.003194525 0.002012416 0.005012773 -0.001631449 -0.005928374 -0.000845045 0.005535770 0.006524662 -0.002746429 -0.003238361 -0.003859721 -0.004574046 -0.004872993 -0.008257021 0.000904332 0.003407772 0.001465325 0.005433288 0.000640590 -0.000190181 0.006194070 0.001301890 0.002635863 -0.006253658 -0.004194643 0.001761229 -0.007418440 0.001857805 0.053967640 0.013245412 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -384.586176507736 -384.586191433696 -0.000014925959 -384.586191414133 0.000000019563 -384.586191440313 -0.000000026179 -384.586191444281 -0.000000003969 -384.586191444771 -0.000000000490 -384.586191444785 -0.000000000014 -384.586191444789 -0.000000000003 -384.586191445 8 3.827082952210e+02 -1.624001864940e+03 4.939289616992e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13737267. IVT= 49786 IEndB= 49786 NGot= 939524096 MDV= 926720536 LenX= 926720536 LenY= 926710095 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= 5050 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 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 -18.796843 -18.749136 -10.019597 -9.942693 -9.938276 -9.907847 -9.901046 -9.887749 -0.994429 -0.916669 -0.749409 -0.676181 -0.631879 -0.623611 -0.530563 -0.470075 -0.442783 -0.413957 -0.411186 -0.393584 -0.389647 -0.377024 -0.348987 -0.344580 -0.342398 -0.325535 -0.317508 -0.297219 -0.247275 -0.228478 -0.217167 -0.076720 0.036232 0.053986 0.090588 0.100415 0.103539 0.125133 0.140304 0.159392 0.160658 0.165649 0.177668 0.182338 0.188203 0.206018 0.211664 0.225136 0.228563 0.241091 0.260926 0.269124 0.280715 0.282018 0.315734 0.330756 0.346837 0.348123 0.362564 0.372270 0.416671 0.430301 0.449868 0.461121 0.489041 0.512425 0.574744 0.642045 0.688872 0.703860 0.705908 0.781167 0.807015 0.834579 0.857925 0.863890 0.907082 0.953080 0.986312 1.019717 1.043852 1.048802 1.061041 1.094729 1.103640 1.117054 1.184873 1.238420 1.317442 1.351036 1.656679 1.733694 22.323334 22.505888 22.515671 22.598335 22.647584 22.719914 41.511129 41.555441 29.116234 29.117248 15.957640 15.958588 15.958269 15.954152 15.955977 15.955397 2.481539 2.817401 1.506751 1.593779 1.379036 1.565718 1.691629 1.660264 1.301795 1.259699 1.367322 0.906961 1.844577 1.389123 1.213125 1.185298 1.348999 1.320468 1.307713 2.159623 2.306078 1.345211 2.428533 1.843783 1.933108 2.004936 1.059620 1.049649 1.296365 1.068585 1.111528 1.226584 0.869444 2.045215 1.040526 1.094879 1.527077 1.145210 1.054120 1.906316 1.299849 1.212172 1.540721 1.447555 1.635602 1.455519 1.670556 1.172551 1.204719 1.874313 2.447946 2.082272 1.391946 1.536445 2.771111 2.277123 2.420238 1.687894 3.298045 2.352127 2.166480 2.200870 2.723942 2.757511 2.704423 2.771972 3.074185 2.958463 2.855877 3.164365 2.908774 2.534845 2.743035 2.510575 2.574002 2.517843 2.660532 2.697187 2.762494 2.739841 2.630743 2.817359 5.068304 5.379554 57.411131 57.396628 57.395974 57.382690 57.399176 57.392450 105.849870 105.841485 3.827082952210D+02 PT653.300S 2017-04-20T20:22:00.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O C C C C C C H H H H H H H H H H -0.237236 -0.229092 0.451516 -0.782356 -0.789420 -0.469474 0.203332 -0.524111 0.228420 0.236301 0.228448 0.274801 0.233945 0.213225 0.250647 0.235509 0.238599 0.236946 0.00000 -9.90785 -9.90105 -9.88775 -0.99443 -0.91667 -0.74941 -0.67618 -0.63188 -0.62361 -0.53056 -0.47008 -0.44278 -0.41396 -0.41119 -0.39358 -0.38965 -0.37702 -0.34899 -0.34458 -0.34240 -0.32554 -0.31751 -0.29722 -0.24727 -0.22848 -0.21717 -0.07672 0.03623 0.05399 0.09059 0.10041 0.10354 0.12513 0.14030 0.15939 0.16066 0.16565 0.17767 0.18234 0.18820 0.20602 0.21166 0.22514 0.22856 0.24109 0.26093 0.26912 0.28071 0.28202 0.31573 0.33076 0.34684 0.34812 0.36256 0.37227 0.41667 0.43030 0.44987 0.46112 0.48904 0.51242 0.57474 0.64205 0.68887 0.70386 0.70591 0.78117 0.80701 0.83458 0.85792 0.86389 0.90708 0.95308 0.98631 1.01972 1.04385 1.04880 1.06104 1.09473 1.10364 1.11705 1.18487 1.23842 1.31744 1.35104 1.65668 1.73369 22.32333 22.50589 22.51567 22.59834 22.64758 22.71991 41.51113 41.55544 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 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 -18.79684 -18.74914 -10.01960 -9.94269 -9.93828 -9.90785 -9.90105 -9.88775 -0.99443 -0.91667 -0.74941 -0.67618 -0.63188 -0.62361 -0.53056 -0.47008 -0.44278 -0.41396 -0.41119 -0.39358 -0.38965 -0.37702 -0.34899 -0.34458 -0.34240 -0.32554 -0.31751 -0.29722 -0.24727 -0.22848 -0.21717 -0.07672 0.03623 0.05399 0.09059 0.10041 0.10354 0.12513 0.14030 0.15939 0.16066 0.16565 0.17767 0.18234 0.18820 0.20602 0.21166 0.22514 0.22856 0.24109 0.26093 0.26912 0.28071 0.28202 0.31573 0.33076 0.34684 0.34812 0.36256 0.37227 0.41667 0.43030 0.44987 0.46112 0.48904 0.51242 0.57474 0.64205 0.68887 0.70386 0.70591 0.78117 0.80701 0.83458 0.85792 0.86389 0.90708 0.95308 0.98631 1.01972 1.04385 1.04880 1.06104 1.09473 1.10364 1.11705 1.18487 1.23842 1.31744 1.35104 1.65668 1.73369 22.32333 22.50589 22.51567 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-0.23468 -0.47286 0.49527 0.56961 -1.05987 -0.80940 -0.14183 0.11532 -0.10115 0.27836 -0.26617 1.77227 -0.96359 0.38525 -0.75861 0.19340 -0.36304 0.24011 0.11256 0.21353 0.46875 0.34779 0.00080 -0.08708 -0.15824 0.01127 -0.01419 -0.01212 0.06096 -0.00882 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 H 1S 2S 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 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 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 H 1S|2S|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 1.13243 0.85926 0.95310 0.89711 0.96790 1.18121 1.25746 0.16102 0.39242 0.48056 1.13252 0.85918 0.97459 0.85610 1.29814 1.04815 1.03223 0.44881 0.22671 0.39143 1.17457 0.81405 0.76905 0.37032 0.91981 0.90043 0.68672 -0.07189 -0.19383 0.17974 1.17421 0.81432 0.72617 0.72911 0.89664 0.91016 0.92104 0.18532 0.20068 0.21795 1.17418 0.81431 0.72242 0.74288 0.95533 0.87278 0.91240 0.26274 0.14508 0.19736 1.17435 0.81407 0.74966 0.54272 0.89025 0.92603 0.81358 0.05378 0.21083 0.27422 1.17466 0.81395 0.80648 0.24373 0.86668 0.83680 0.73422 0.06319 0.05497 0.16996 1.17436 0.81434 0.75124 0.66762 0.71286 0.94266 0.97467 0.08540 0.17595 0.20524 0.50560 0.26647 0.51105 0.25156 0.50551 0.26623 0.50308 0.19522 0.50530 0.27456 0.50529 0.27481 0.51115 0.23938 0.51343 0.25637 0.50990 0.25116 0.50990 0.25117 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O C C C C C C H H H H H H H H H H -0.282479 -0.267861 0.451024 -0.775598 -0.799474 -0.449505 0.235372 -0.504334 0.227931 0.237389 0.228261 0.301706 0.220131 0.219899 0.249468 0.230201 0.238940 0.238929 0.00000 -4.51539353e-01 4.67802034e-01 -7.07797072e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1477 1.1890 -0.1799 1.6623 -35.4504 -51.9365 -49.0026 1.0163 -0.0590 0.5673 10.0128 -6.4734 -3.5394 1.0163 -0.0590 0.5673 29.7799 5.6826 -13.0985 -5.5840 1.5124 -3.3219 2.5877 -2.6176 -6.9305 1.3571 -1203.7745 -314.0199 -75.2898 10.2377 -6.1405 -1.4631 17.6805 -7.7895 17.4750 -282.1569 -228.5967 -66.5007 8.3981 -3.9416 -1.1580 0 -384.5861914 6.699E-9 3.687E-5 7.4442515,-4.8127905,-2.6314609,0.7555934,-0.0438309,0.4218078 C01 [X(C6H10O2)] -0.4515394 0.467802 -0.0707797 @ 0.000033336 -0.000061793 0.000004027 -0.000017705 0.000120352 -0.000015087 0.000034515 0.000021951 -0.000019692 -0.000017376 -0.000008407 0.000032878 -0.000001869 -0.000016723 0.000013101 -0.000076744 0.000036289 -0.000023985 0.000101603 -0.000130930 0.000021425 -0.000099772 0.000034994 0.000004324 0.000005337 0.000005929 -0.000018255 0.000006092 0.000015052 0.000000026 -0.000000015 -0.000004614 -0.000004049 -0.000005759 -0.000000557 0.000005467 -0.000003361 0.000010768 -0.000011708 -0.000014434 -0.000010260 0.000003750 0.000015660 0.000002583 0.000002102 0.000018277 -0.000000217 0.000005368 0.000012757 -0.000004556 -0.000010348 0.000009459 -0.000009860 0.000010657 104.063 AuxInfo=1/0/N:4,5,8,6,3,7,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.1/rA:18OO1C3CCC3C3CHHHHHHHHHH/rB:;;s3;s3;s3;s1s2s6;s1;s4;s4;s4;s5;s5;s5;s6;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000013546 EM64L-G09RevD.01 20-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C6H10O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 104.063 0 1 AuxInfo=1/0/N:4,5,8,6,3,7,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.1/rA:18OO1C3CCC3C3CHHHHHHHHHH/rB:;;s3;s3;s3;s1s2s6;s1;s4;s4;s4;s5;s5;s5;s6;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14268.inp" -scrdir="/scratch/" chk=000013546-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 000013546 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 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 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 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 (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| 0.000242 0.000058 0.015535 0.005316 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.300744e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 362.7784150344 100 232 100 31 31 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104.063 AuxInfo=1/0/N:4,5,8,6,3,7,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.1/rA:18OO1C3CCC3C3CHHHHHHHHHH/rB:;;s3;s3;s3;s1s2s6;s1;s4;s4;s4;s5;s5;s5;s6;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.332036 0.000000 3.673644 3.097195 0.000000 4.816768 4.600832 1.516813 0.000000 4.483570 3.041566 1.513688 2.563376 0.000000 2.348905 2.477491 1.371760 2.498633 2.557812 0.000000 1.411481 1.260149 2.542441 3.907798 3.112432 1.475643 0.000000 1.478833 2.712949 4.955465 6.215414 5.495566 3.717748 2.441102 0.000000 5.524117 5.147610 2.169551 1.107742 2.827304 3.237383 4.565254 6.887680 0.000000 4.706050 5.021641 2.189011 1.102697 3.520681 2.622115 4.096472 6.172805 1.793124 0.000000 5.513669 5.144298 2.168957 1.107840 2.833531 3.230702 4.558683 6.877202 1.773678 1.792820 0.000000 4.106156 2.223607 2.180747 3.516153 1.098903 2.713701 2.696594 4.874061 3.835572 4.356568 3.838871 0.000000 5.220830 3.770075 2.159137 2.818161 1.108132 3.276480 3.879460 6.220906 2.629480 3.827457 3.180481 1.798609 0.000000 5.220014 3.771157 2.158946 2.816297 1.108167 3.276635 3.879679 6.219685 3.166882 3.829585 2.634259 1.798927 1.773537 0.000000 2.402249 3.363876 2.135978 2.687294 3.539166 1.095568 2.166930 3.880698 3.471352 2.337458 3.461204 3.802431 4.175256 4.175064 0.000000 2.056353 3.781967 5.726570 6.853402 6.434006 4.403930 3.324597 1.099252 7.550500 6.650497 7.537884 5.893932 7.154651 7.152762 4.313042 0.000000 2.132085 2.694398 5.202641 6.530098 5.563200 4.079058 2.733793 1.103488 7.057263 6.584113 7.270193 4.845090 6.140735 6.393720 4.382063 1.816528 0.000000 2.131816 2.692952 5.199644 6.526629 5.559267 4.077344 2.732484 1.103483 7.274286 6.583511 7.042720 4.841082 6.390648 6.135585 4.381190 1.816650 1.794733 0.000000 C6H10O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104.063 AuxInfo=1/0/N:4,5,8,6,3,7,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.1/rA:18OO1C3CCC3C3CHHHHHHHHHH/rB:;;s3;s3;s3;s1s2s6;s1;s4;s4;s4;s5;s5;s5;s6;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;; 4.8030198 1.0352366 0.8656551 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= 2346 NPrTT= 11826 LenC2= 2252 LenP2D= 8120. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 2.13D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 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= 99 99 100 100 100 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -384.376167144529 -384.329992180644 0.046174963885 -384.479070555326 -0.149078374681 -384.498220879004 -0.019150323678 -384.576752008071 -0.078531129067 -384.585698619981 -0.008946611910 -384.586104246589 -0.000405626608 -384.586158827949 -0.000054581360 -384.586166750229 -0.000007922280 -384.586193361068 -0.000026610839 -384.586193430930 -0.000000069863 -384.586193449540 -0.000000018610 -384.586193456881 -0.000000007341 -384.586193460055 -0.000000003174 -384.586193460163 -0.000000000108 -384.586193460185 -0.000000000022 -384.586193460192 -0.000000000006 -384.586193460 17 3.827083331436e+02 -1.624001950228e+03 4.939290085894e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=13737435. IVT= 49954 IEndB= 49954 NGot= 402653184 MDV= 389849456 LenX= 389849456 LenY= 389839015 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= 5050 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 402652900 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=13732244. 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 3.75D-15 1.75D-09 XBig12= 2.11D+02 1.25D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 3.75D-15 1.75D-09 XBig12= 8.12D+01 2.63D+00. 54 vectors produced by pass 2 Test12= 3.75D-15 1.75D-09 XBig12= 1.82D-01 6.06D-02. 54 vectors produced by pass 3 Test12= 3.75D-15 1.75D-09 XBig12= 7.29D-05 1.20D-03. 24 vectors produced by pass 4 Test12= 3.75D-15 1.75D-09 XBig12= 6.36D-09 9.41D-06. 2 vectors produced by pass 5 Test12= 3.75D-15 1.75D-09 XBig12= 4.31D-13 9.49D-08. 1 vectors produced by pass 6 Test12= 3.75D-15 1.75D-09 XBig12= 1.86D-16 2.50D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 243 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 76.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 115.295 4.565 69.060 0.033 0.000 46.086 189.125 15.271 131.245 0.096 0.001 70.006 (Enter /mnt/data/applications/G09/g09/l716.exe) PT296.400S 2017-04-20T20:23:35.000+02:00 -18.79684 -18.74913 -10.01960 -9.94269 -9.93827 -9.90785 -9.90104 -9.88775 -0.99443 -0.91667 -0.74941 -0.67618 -0.63188 -0.62361 -0.53056 -0.47008 -0.44278 -0.41396 -0.41119 -0.39358 -0.38965 -0.37702 -0.34899 -0.34458 -0.34240 -0.32554 -0.31751 -0.29722 -0.24727 -0.22848 -0.21717 -0.07672 0.03623 0.05399 0.09059 0.10042 0.10354 0.12514 0.14030 0.15940 0.16067 0.16565 0.17768 0.18235 0.18821 0.20603 0.21166 0.22514 0.22858 0.24110 0.26092 0.26913 0.28071 0.28204 0.31572 0.33074 0.34681 0.34812 0.36256 0.37228 0.41669 0.43026 0.44989 0.46112 0.48905 0.51242 0.57474 0.64206 0.68886 0.70385 0.70591 0.78117 0.80701 0.83458 0.85792 0.86389 0.90707 0.95308 0.98633 1.01972 1.04385 1.04881 1.06105 1.09474 1.10364 1.11706 1.18485 1.23842 1.31745 1.35101 1.65668 1.73369 22.32333 22.50589 22.51568 22.59833 22.64757 22.71991 41.51113 41.55544 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O C C C C C C H H H H H H H H H H -0.282467 -0.267848 0.451041 -0.775567 -0.799407 -0.449564 0.235344 -0.504337 0.227915 0.237382 0.228251 0.301687 0.220122 0.219881 0.249495 0.230198 0.238945 0.238930 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O O C C C C C C -0.282467 -0.267848 0.451041 -0.082020 -0.057718 -0.200069 0.235344 0.203736 0.00000 4.48140119e-01 -4.76350437e-01 3.32784900e-03 1.15294776e+02 4.56542211e+00 6.90598548e+01 3.26756648e-02 2.46606649e-04 4.60857098e+01 -5.1686 -0.0012 -0.0008 -0.0008 5.9577 6.4243 62.5778 64.5829 100.2529 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 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 62.4041 64.4768 100.2336 122.1620 161.2778 164.9179 244.0974 300.5357 329.8368 369.3263 463.8919 464.4740 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