Gaussian 09 GINC-KIMIK2019 CBGUSER 000262351 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 214.1106999999999 0 1 AuxInfo=1/0/N:16,15,14,12,11,13,8,7,10,9,6,4,5,3,2,1/E:(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1/rA:27OOOO1O1NC3C3CCC3C3C3C3CCHHHHHHHHHHH/rB:;;;;s4s5;;s7;s1s2s7;s1s3s8;s7;s8;s6s11;s12s13;s2;s3;s9;s10;s11;s12;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10752.inp" -scrdir="/scratch/" chk=000262351.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000262351 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 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 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 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 3 3 4 5 6 7 7 7 8 8 9 10 11 11 12 12 13 14 15 15 15 16 16 16 9 10 9 15 10 16 6 6 13 8 9 11 10 12 17 18 13 19 14 20 14 21 22 23 24 25 26 27 1.4574 1.4522 1.4157 1.4456 1.4172 1.4457 1.2201 1.2194 1.4822 1.4179 1.5133 1.3813 1.5175 1.3844 1.1037 1.1042 1.4129 1.0951 1.4055 1.0904 1.4 1.0969 1.0972 1.095 1.0929 1.0954 1.0971 1.0927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 9 9 10 4 4 5 8 8 9 7 7 10 1 1 1 2 2 7 1 1 1 3 3 8 7 7 13 8 8 14 6 6 11 12 12 13 2 2 2 22 22 23 3 3 3 25 25 26 1 2 3 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 10 15 16 5 13 13 9 11 11 10 12 12 2 7 17 7 17 17 3 8 18 8 18 18 13 19 19 14 20 20 11 14 14 13 21 21 22 23 24 23 24 24 25 26 27 26 27 27 111.2532 114.4317 114.3422 124.9605 117.4811 117.5576 109.0937 121.122 129.7716 108.7769 121.4898 129.7319 109.5621 104.5962 104.7038 106.4186 112.7355 118.3241 110.0155 104.7655 104.9233 106.1616 112.3909 118.1975 117.0665 122.3972 120.5344 118.1452 121.3135 120.5335 118.6612 119.1209 122.2169 119.9515 120.3312 119.7168 102.2032 110.0535 110.1701 110.9777 111.2833 111.7581 110.0152 102.1726 110.1243 110.9754 111.7294 111.4272 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 10 10 10 9 9 9 15 15 15 9 9 9 16 16 16 10 10 10 4 4 5 5 9 9 11 11 8 8 8 11 11 11 8 8 9 9 7 7 7 12 12 12 7 7 10 10 7 7 19 19 8 8 20 20 6 6 11 11 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 9 9 9 10 10 10 9 9 9 15 15 15 10 10 10 16 16 16 13 13 13 13 8 8 8 8 9 9 9 9 9 9 11 11 11 11 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 2 7 17 3 8 18 1 7 17 22 23 24 1 8 18 25 26 27 11 14 11 14 10 12 10 12 1 2 17 1 2 17 13 19 13 19 1 3 18 1 3 18 14 20 14 20 6 14 6 14 13 21 13 21 12 21 12 21 -101.3309 12.404 137.5188 101.6117 -12.1146 -137.2808 -63.9558 -176.5075 52.2096 174.3758 56.4153 -67.2599 60.0029 172.8314 -56.5167 -55.834 -173.7589 67.7473 178.3142 -1.3174 -1.9968 178.3715 0.518 -179.0767 179.3418 -0.2529 -7.6807 108.2598 -123.6772 173.6293 -70.4302 57.6328 0.912 -178.5911 179.4659 -0.0372 6.8831 -109.5344 123.2098 -173.5664 70.0161 -57.2396 -0.3183 178.6725 -179.8193 -0.8284 179.3287 -1.0516 -1.1584 178.4613 0.1879 179.9409 -178.8111 0.9419 -179.8704 0.375 0.5116 -179.243 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 162 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 27 27 27 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= 7021 NPrTT= 36415 LenC2= 6367 LenP2D= 21456. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 4.63D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00371 0.00603 0.00844 0.01061 0.01127 0.01325 0.01416 0.01484 0.01539 0.01636 0.02019 0.02052 0.02144 0.02170 0.02183 0.05752 0.06461 0.07265 0.08720 0.09212 0.09232 0.09907 0.10048 0.10157 0.10582 0.10592 0.15187 0.15382 0.15604 0.15987 0.15998 0.15999 0.16000 0.16001 0.16010 0.16108 0.16577 0.21896 0.22344 0.22855 0.23471 0.24378 0.24802 0.25001 0.25003 0.25193 0.26440 0.29010 0.30608 0.31686 0.33180 0.33259 0.33998 0.34021 0.34053 0.34218 0.34256 0.34318 0.34441 0.34495 0.34781 0.35231 0.36446 0.38822 0.39755 0.40189 0.41530 0.42708 0.43195 0.44801 0.45614 0.47381 0.48024 0.72343 0.95507 RFO step: Lambda=-1.59775723D-07. 1 2 3 0.00093716 0.00000132 0.00000000 0.00000127 0.00000023 0.00000023 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 2.81784 2.81341 2.72217 2.78411 2.72465 2.78419 2.43965 2.43950 2.80787 2.66699 2.85993 2.64799 2.86078 2.65878 2.09816 2.09894 2.67111 2.06462 2.66592 2.06689 2.67358 2.06522 2.07861 2.08810 2.09723 2.08791 2.07876 2.09743 1.91714 1.97260 1.97211 2.16459 2.06007 2.05852 1.91831 2.11644 2.24763 1.91577 2.11623 2.25049 1.98649 1.81568 1.82605 1.89284 1.92542 2.01712 1.98933 1.81836 1.82700 1.89142 1.92400 2.01393 2.03963 2.14561 2.09789 2.07059 2.10913 2.10341 2.06863 2.06988 2.14466 2.07854 2.12759 2.07704 1.84370 1.93026 1.93775 1.92342 1.91676 1.91117 1.93066 1.84353 1.93752 1.92286 1.91118 1.91730 -1.79661 0.25999 2.38355 1.80109 -0.25696 -2.37858 -1.16366 3.10793 0.88261 -3.06909 1.13316 -0.99212 1.15207 -3.11549 -0.89626 -1.13346 3.06934 0.99196 3.13009 -0.00544 -0.01358 3.13408 0.00593 -3.09919 3.10790 0.00278 -0.16130 1.95891 -2.15248 3.02374 -1.13924 1.03256 0.01595 -3.11432 3.10975 -0.02052 0.15231 -1.97195 2.14477 -3.02938 1.12954 -1.03692 -0.01837 3.11185 -3.11582 0.01440 3.12805 -0.01988 -0.02453 3.11072 0.01450 -3.13312 -3.11576 0.01981 3.14001 0.00426 0.00476 -3.13099 -0.00004 0.00001 -0.00003 -0.00007 -0.00008 -0.00009 -0.00001 -0.00002 0.00013 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00005 0.00000 0.00003 0.00000 -0.00007 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00005 -0.00003 0.00005 -0.00003 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00005 0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00005 -0.00004 0.00009 -0.00004 0.00001 0.00004 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 -0.00004 -0.00004 -0.00009 -0.00011 -0.00012 -0.00009 -0.00009 0.00063 0.00005 0.00005 -0.00002 0.00007 -0.00001 0.00005 0.00006 -0.00009 0.00003 0.00007 0.00000 -0.00013 0.00000 0.00002 0.00003 0.00006 0.00003 0.00003 0.00005 0.00009 0.00006 0.00017 0.00014 -0.00009 -0.00005 -0.00002 0.00003 -0.00001 0.00000 -0.00004 0.00004 0.00010 -0.00004 -0.00002 0.00012 0.00004 -0.00021 0.00016 -0.00007 -0.00008 0.00009 0.00007 -0.00018 -0.00006 0.00003 0.00004 0.00000 0.00011 -0.00011 -0.00010 -0.00002 0.00012 -0.00005 -0.00014 0.00019 0.00016 0.00008 0.00000 -0.00002 -0.00005 -0.00017 0.00002 0.00016 0.00004 -0.00004 -0.00016 -0.00002 -0.00007 0.00010 -0.00016 0.00004 -0.00010 0.00016 0.00033 0.00024 0.00039 -0.00014 -0.00026 -0.00010 -0.00098 -0.00091 -0.00103 -0.00073 -0.00079 -0.00089 -0.00014 -0.00014 -0.00037 -0.00037 -0.00001 -0.00008 0.00009 0.00002 -0.00004 0.00012 0.00011 -0.00016 0.00000 0.00000 -0.00003 -0.00003 0.00009 0.00009 0.00006 -0.00014 -0.00017 0.00013 -0.00006 -0.00009 0.00001 0.00000 -0.00007 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00003 -0.00002 -0.00001 0.00003 0.00002 0.00003 0.00002 -0.00005 0.00010 -0.00008 -0.00014 -0.00019 -0.00018 0.00002 0.00001 0.00004 -0.00003 -0.00002 0.00007 -0.00004 0.00001 0.00001 0.00000 -0.00004 -0.00003 0.00005 0.00000 -0.00009 -0.00001 -0.00004 0.00001 0.00002 -0.00001 -0.00004 0.00003 -0.00005 -0.00018 -0.00015 0.00017 -0.00007 -0.00010 0.00004 -0.00001 -0.00003 -0.00003 0.00006 -0.00003 -0.00001 0.00004 0.00014 -0.00003 -0.00009 -0.00005 0.00002 0.00005 0.00008 -0.00004 -0.00007 -0.00004 -0.00015 0.00007 0.00008 0.00002 -0.00001 -0.00001 -0.00011 -0.00016 0.00027 -0.00018 0.00009 0.00009 -0.00016 0.00003 0.00010 0.00002 0.00001 0.00000 -0.00004 -0.00011 0.00014 0.00009 -0.00008 0.00000 -0.00022 -0.00023 -0.00020 0.00016 0.00016 0.00014 -0.00041 -0.00045 -0.00030 0.00007 0.00013 0.00004 -0.00007 -0.00002 -0.00014 -0.00131 -0.00134 -0.00135 -0.00005 -0.00007 0.00025 0.00023 -0.00011 -0.00004 -0.00007 0.00000 0.00020 0.00020 0.00002 0.00015 0.00016 -0.00003 -0.00004 0.00000 0.00001 0.00004 -0.00003 -0.00006 0.00008 -0.00011 -0.00014 0.00000 -0.00001 0.00001 0.00008 0.00010 0.00005 0.00007 0.00002 0.00004 0.00004 -0.00001 0.00003 -0.00003 -0.00006 -0.00001 -0.00008 -0.00003 -0.00014 0.00006 -0.00012 -0.00023 -0.00031 -0.00030 -0.00007 -0.00008 0.00067 0.00002 0.00003 0.00005 0.00003 0.00000 0.00006 0.00006 -0.00013 -0.00001 0.00012 0.00000 -0.00022 -0.00001 -0.00002 0.00004 0.00008 0.00002 -0.00001 0.00008 0.00005 -0.00013 0.00002 0.00030 -0.00016 -0.00014 0.00002 0.00002 -0.00004 -0.00003 0.00002 0.00001 0.00010 0.00001 0.00012 0.00009 -0.00005 -0.00026 0.00018 -0.00002 0.00000 0.00005 0.00000 -0.00022 -0.00022 0.00010 0.00012 0.00002 0.00010 -0.00012 -0.00021 -0.00018 0.00039 -0.00023 -0.00005 0.00028 0.00001 0.00011 0.00009 0.00000 -0.00004 -0.00017 -0.00001 0.00005 0.00018 0.00005 -0.00024 -0.00002 -0.00030 -0.00013 -0.00037 0.00020 0.00006 0.00031 -0.00008 -0.00021 0.00010 -0.00006 -0.00012 -0.00005 -0.00105 -0.00093 -0.00117 -0.00205 -0.00213 -0.00224 -0.00018 -0.00021 -0.00012 -0.00015 -0.00012 -0.00012 0.00002 0.00002 0.00015 0.00032 0.00013 0.00000 0.00016 -0.00003 -0.00006 -0.00004 0.00011 0.00014 0.00003 -0.00020 -0.00009 0.00002 -0.00020 -0.00009 0.00000 0.00001 0.00001 0.00001 0.00005 0.00008 0.00003 0.00005 0.00001 -0.00004 0.00000 -0.00004 -0.00003 0.00002 -0.00005 0.00000 2.81769 2.81347 2.72205 2.78388 2.72434 2.78389 2.43957 2.43941 2.80854 2.66701 2.85996 2.64804 2.86081 2.65878 2.09822 2.09900 2.67098 2.06461 2.66604 2.06689 2.67336 2.06521 2.07859 2.08815 2.09731 2.08794 2.07875 2.09751 1.91719 1.97247 1.97213 2.16490 2.05990 2.05838 1.91833 2.11645 2.24759 1.91574 2.11626 2.25050 1.98659 1.81568 1.82618 1.89293 1.92536 2.01686 1.98951 1.81834 1.82700 1.89147 1.92400 2.01371 2.03941 2.14571 2.09801 2.07061 2.10923 2.10329 2.06842 2.06970 2.14505 2.07832 2.12754 2.07731 1.84371 1.93037 1.93785 1.92342 1.91672 1.91100 1.93064 1.84358 1.93770 1.92291 1.91095 1.91728 -1.79690 0.25986 2.38318 1.80130 -0.25690 -2.37827 -1.16375 3.10772 0.88270 -3.06915 1.13303 -0.99218 1.15102 -3.11643 -0.89742 -1.13551 3.06721 0.98972 3.12990 -0.00565 -0.01370 3.13393 0.00580 -3.09930 3.10792 0.00281 -0.16115 1.95922 -2.15235 3.02374 -1.13908 1.03253 0.01589 -3.11435 3.10986 -0.02038 0.15234 -1.97215 2.14469 -3.02936 1.12934 -1.03701 -0.01837 3.11185 -3.11581 0.01441 3.12811 -0.01980 -0.02451 3.11076 0.01451 -3.13316 -3.11575 0.01977 3.13998 0.00428 0.00471 -3.13099 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000134 0.000025 0.006004 0.000937 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.022836e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 3 3 4 5 6 7 7 7 8 8 9 10 11 11 12 12 13 14 15 15 15 16 16 16 9 10 9 15 10 16 6 6 13 8 9 11 10 12 17 18 13 19 14 20 14 21 22 23 24 25 26 27 1.4911 1.4888 1.4405 1.4733 1.4418 1.4733 1.291 1.2909 1.4859 1.4113 1.5134 1.4013 1.5139 1.407 1.1103 1.1107 1.4135 1.0925 1.4107 1.0938 1.4148 1.0929 1.1 1.105 1.1098 1.1049 1.1 1.1099 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 9 9 10 4 4 5 8 8 9 7 7 10 1 1 1 2 2 7 1 1 1 3 3 8 7 7 13 8 8 14 6 6 11 12 12 13 2 2 2 22 22 23 3 3 3 25 25 26 1 2 3 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 10 15 16 5 13 13 9 11 11 10 12 12 2 7 17 7 17 17 3 8 18 8 18 18 13 19 19 14 20 20 11 14 14 13 21 21 22 23 24 23 24 24 25 26 27 26 27 27 109.8438 113.0215 112.9936 124.0221 118.0331 117.9447 109.9111 121.2629 128.7796 109.7655 121.2512 128.9438 113.8178 104.0306 104.6252 108.4517 110.3182 115.5727 113.9802 104.1842 104.6793 108.3702 110.2371 115.3896 116.8624 122.9342 120.2002 118.6361 120.8442 120.5165 118.5237 118.5952 122.8801 119.0918 121.9018 119.0054 105.6364 110.5957 111.0251 110.2039 109.8221 109.5017 110.6184 105.6263 111.0119 110.1719 109.5028 109.8531 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 10 10 10 9 9 9 15 15 15 9 9 9 16 16 16 10 10 10 4 4 5 5 9 9 11 11 8 8 8 11 11 11 8 8 9 9 7 7 7 12 12 12 7 7 10 10 7 7 19 19 8 8 20 20 6 6 11 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 9 9 9 10 10 10 9 9 9 15 15 15 10 10 10 16 16 16 13 13 13 13 8 8 8 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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 0 0 0 0 0 0 214.1106999999999 AuxInfo=1/0/N:16,15,14,12,11,13,8,7,10,9,6,4,5,3,2,1/E:(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1/rA:27OOOO1O1NC3C3CCC3C3C3C3CCHHHHHHHHHHH/rB:;;;;s4s5;;s7;s1s2s7;s1s3s8;s7;s8;s6s11;s12s13;s2;s3;s9;s10;s11;s12;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.347300 0.000000 2.350768 3.492373 0.000000 6.974374 6.554863 6.946996 0.000000 6.428399 5.525442 6.996782 2.163450 0.000000 6.076056 5.495706 6.334053 1.220057 1.219415 0.000000 2.350639 2.346382 3.238277 4.696261 4.106570 3.738868 0.000000 2.352658 3.229752 2.347039 4.916045 4.930936 4.239644 1.417925 0.000000 1.457351 1.415732 3.228754 6.143202 5.257377 5.106868 1.513302 2.388389 0.000000 1.452179 3.218921 1.417203 6.433107 6.348997 5.735873 2.387176 1.517525 2.401457 0.000000 3.705845 3.135195 4.451169 3.578437 2.728926 2.490383 1.381322 2.437873 2.621576 3.704934 0.000000 3.709945 4.447085 3.133460 4.135093 4.741673 3.779243 2.444969 1.384422 3.709952 2.627789 2.855030 0.000000 4.671410 4.373657 4.891485 2.313962 2.314359 1.482200 2.383356 2.757516 3.849208 4.255590 1.412883 2.429010 0.000000 4.688956 4.911960 4.375786 2.730247 3.570388 2.485239 2.788231 2.393281 4.280769 3.859442 2.462747 1.405509 1.399954 0.000000 2.879064 1.445620 4.178509 7.983190 6.835722 6.899780 3.689691 4.453213 2.405640 4.039699 4.525503 5.746736 5.805956 6.325245 0.000000 2.846119 4.114019 1.445680 8.386057 8.339309 7.738830 4.432493 3.687903 4.003198 2.405711 5.722874 4.539033 6.293157 5.813439 4.324591 0.000000 2.039274 2.104831 4.190940 6.603549 5.491491 5.507718 2.256823 3.230655 1.103727 3.198108 3.081705 4.501504 4.384816 4.964994 2.661055 4.815376 0.000000 2.038160 4.184570 2.102394 7.016064 7.063872 6.397717 3.226294 2.259608 3.200342 1.104244 4.492431 3.083876 4.932331 4.386438 4.856155 2.686355 3.754502 0.000000 4.267844 3.227927 5.296196 3.913739 2.427565 2.703979 2.174469 3.444944 2.945842 4.559606 1.095120 3.949822 2.183514 3.449743 4.486455 6.470545 3.140945 5.363861 0.000000 4.250521 5.272576 3.198222 4.801808 5.704469 4.656485 3.439102 2.162091 4.547789 2.930626 3.945224 1.090380 3.420310 2.172918 6.482469 4.491239 5.357074 3.124102 5.039887 0.000000 5.729436 5.974937 5.194504 2.413825 3.896071 2.686918 3.884851 3.394576 5.376783 4.786936 3.447797 2.176194 2.164618 1.096918 7.392874 6.621892 6.049974 5.212211 4.341830 2.513469 0.000000 3.774476 1.991049 4.608597 8.280047 7.122319 7.223794 4.328821 5.070541 3.268716 4.745740 5.014363 6.262496 6.223261 6.765147 1.097221 4.712460 3.653192 5.647159 4.915231 6.982161 7.787189 0.000000 2.526267 2.091476 3.746204 8.538842 7.579412 7.510845 4.010221 4.470758 2.654147 3.694241 5.078334 5.803049 6.284934 6.597964 1.094952 3.579623 2.947492 4.365277 5.221575 6.395222 7.658942 1.806386 0.000000 3.393358 2.091353 5.079974 8.299961 6.933286 7.150849 4.096109 5.046674 2.736803 4.710873 4.787849 6.359359 6.161096 6.834361 1.092891 5.237311 2.540525 5.429229 4.549853 7.167008 7.919019 1.807992 1.811217 0.000000 2.481128 3.634344 2.091391 8.735293 8.417762 7.960399 4.414375 3.985329 3.623685 2.648909 5.737973 5.068510 6.529994 6.265674 3.533781 1.095397 4.294741 2.988295 6.339911 5.209439 7.176374 3.986193 2.648406 4.386205 0.000000 3.754042 4.557196 1.990581 8.712775 8.741075 8.122545 5.055586 4.323616 4.720219 3.268506 6.243162 5.019050 6.733640 6.222486 4.733121 1.097075 5.617790 3.669556 6.976806 4.907569 6.956314 4.879350 4.059293 5.741382 1.806606 0.000000 3.343348 5.012424 2.090724 8.877337 8.973480 8.299447 5.038386 4.116900 4.670196 2.739421 6.354151 4.838028 6.829336 6.203341 5.215385 1.092741 5.376955 2.565625 7.167980 4.600309 6.940983 5.702666 4.393637 6.040289 1.811154 1.809298 0.000000 1.0196139 0.3168181 0.2570391 -14.22483 -10.01591 -10.01583 -9.97530 -9.94526 -9.94347 -9.94236 -9.94186 -9.94004 -9.93973 -9.93852 -1.17626 -1.01343 -1.00611 -0.96951 -0.92654 -0.83079 -0.75985 -0.72993 -0.69406 -0.66712 -0.63782 -0.60695 -0.59222 -0.55212 -0.53982 -0.50651 -0.50558 -0.48584 -0.47613 -0.46808 -0.45479 -0.44297 -0.43828 -0.43077 -0.41940 -0.40520 -0.39662 -0.38299 -0.37735 -0.35904 -0.35095 -0.33511 -0.32656 -0.28907 -0.28387 -0.28026 -0.26483 -0.26292 -0.26025 -0.24654 -0.24549 -0.23129 -0.22303 -0.12639 -0.06977 -0.05019 0.04609 0.04874 0.06571 0.07753 0.08825 0.08926 0.09990 0.10744 0.11118 0.11739 0.13035 0.13354 0.15026 0.15517 0.15750 0.17188 0.17858 0.18398 0.18796 0.19531 0.20352 0.20664 0.22683 0.23234 0.24282 0.24885 0.25487 0.26672 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4.313974 6.642872 5.478139 5.478072 2.230209 3.215822 1.110299 3.237963 3.051790 4.501701 4.356548 4.962991 2.626772 5.043612 0.000000 2.070813 4.309955 2.102480 7.044345 7.109096 6.383592 3.210305 2.228760 3.237636 1.110710 4.489726 3.057666 4.914985 4.367815 5.047576 2.632010 3.793088 0.000000 4.306808 3.207297 5.402070 3.978975 2.430660 2.697044 2.195872 3.456589 2.954926 4.587708 1.092549 3.960383 2.178364 3.464860 4.443880 6.667925 3.115887 5.369924 0.000000 4.283560 5.377801 3.170046 4.845401 5.787971 4.671988 3.448489 2.180324 4.572956 2.929040 3.961930 1.093750 3.433536 2.180256 6.645601 4.411713 5.362631 3.090037 5.053721 0.000000 5.781078 6.048380 5.230078 2.412927 3.960839 2.678695 3.907546 3.430202 5.403981 4.812541 3.456454 2.194102 2.166904 1.092866 7.499780 6.646668 6.042025 5.201681 4.340496 2.543785 0.000000 3.995770 2.062535 5.142929 8.437429 7.078260 7.269881 4.457621 5.313080 3.335327 5.058915 5.065546 6.533087 6.327216 6.979911 1.099954 5.495968 3.608324 5.962592 4.864218 7.300149 8.008187 0.000000 2.741025 2.129994 4.111235 8.701305 7.619775 7.583532 4.126631 4.657045 2.747272 3.950162 5.155128 6.007675 6.388131 6.769972 1.104977 4.165430 3.025719 4.660127 5.247524 6.624188 7.834447 1.808424 0.000000 3.397234 2.139037 5.317744 8.355582 6.884271 7.123299 4.077195 5.056871 2.693856 4.765905 4.756006 6.391738 6.143736 6.859136 1.109804 5.674569 2.407591 5.464327 4.501875 7.212395 7.941222 1.808168 1.808703 0.000000 2.737103 4.098741 2.130241 8.973212 8.713210 8.177118 4.653799 4.124970 3.945663 2.748098 6.000129 5.158833 6.732046 6.404840 4.160827 1.104877 4.652997 3.035347 6.645204 5.214937 7.293229 4.773061 3.295328 4.913129 0.000000 3.993809 5.139872 2.062497 8.943232 9.076752 8.355860 5.316957 4.458053 5.060982 3.336305 6.536000 5.068403 6.946931 6.336658 5.500366 1.100034 5.961575 3.611552 7.326884 4.829193 7.035437 5.935757 4.783066 6.394467 1.808055 0.000000 3.387808 5.307528 2.138996 8.900837 9.046503 8.298028 5.055584 4.079674 4.761125 2.693963 6.387678 4.767638 6.820866 6.158144 5.669731 1.109915 5.455840 2.411913 7.229908 4.478473 6.890560 6.386244 4.910688 6.328815 1.808724 1.808666 0.000000 0.9217010 0.3144836 0.2479035 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= 176 176 176 176 177 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 7021 NPrTT= 36415 LenC2= 6340 LenP2D= 21240. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 4.90D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 176 176 176 176 176 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -817.065401208074 -817.081650324179 -0.016249116104 -816.949947731723 0.131702592456 -817.246767416802 -0.296819685080 -817.323910660516 -0.077143243713 -817.332128742280 -0.008218081764 -817.359617995468 -0.027489253187 -817.396707988450 -0.037089992983 -817.401305362496 -0.004597374046 -817.401662098922 -0.000356736426 -817.401674955765 -0.000012856843 -817.401677493015 -0.000002537249 -817.401654516916 0.000022976099 -817.401654788266 -0.000000271350 -817.401654819319 -0.000000031053 -817.401654883441 -0.000000064122 -817.401654889494 -0.000000006053 -817.401654889697 -0.000000000203 -817.401654889728 -0.000000000031 -817.401654889774 -0.000000000047 -817.401654889789 -0.000000000015 -817.401654890 21 8.148392290411e+02 -4.154666309663e+03 1.401993312080e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 939524096 MDV= 800734406 LenX= 800734406 LenY= 800700841 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.09799015e+00 4.33374979e-01 7.22233336e-01 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 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.010375641 -0.002387831 0.023042498 0.015214143 -0.005774575 -0.011801629 0.011058626 0.010809050 -0.012499520 0.063833815 0.069261037 -0.019479859 0.017517721 -0.094996610 0.007447651 -0.066405794 0.021729044 0.009951762 -0.011492257 0.009451660 0.008862324 -0.011161271 -0.011915201 0.012447354 0.003531051 0.003815553 -0.004687732 0.006602467 -0.000799486 -0.004511987 0.011851665 -0.009388670 -0.001682295 0.003948742 0.008595702 -0.002963979 -0.011437062 -0.002764848 0.001185032 0.008721181 0.011738026 -0.002907529 0.000503066 -0.000138176 -0.011060512 0.000776550 -0.000326841 -0.011033805 0.004018395 -0.004220565 0.001867283 0.001820884 0.005356544 0.001788109 0.000797591 0.001795981 0.000070574 -0.000353813 0.002105806 0.000175205 -0.000366430 -0.003013145 0.000598632 -0.006618514 -0.005092060 0.000014397 -0.007091676 0.000682911 0.002020678 -0.003326683 -0.008650664 0.006121674 -0.005594955 -0.003506894 0.001789627 -0.008322431 0.001302939 -0.000405514 -0.007649371 0.006331314 0.005651561 0.094996610 0.018399454 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -817.423220639354 -817.423250636150 -0.000029996795 -817.423248869632 0.000001766518 -817.423182482914 0.000066386718 -817.423182435764 0.000000047149 -817.423181889408 0.000000546356 -817.423182684594 -0.000000795186 -817.423183007317 -0.000000322723 -817.423183010714 -0.000000003397 -817.423183010801 -0.000000000087 -817.423183010868 -0.000000000067 -817.423183010855 0.000000000012 -817.423183011 12 8.138260505497e+02 -4.112376247714e+03 1.381567081740e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 939524096 MDV= 800734406 LenX= 800734406 LenY= 800700841 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= 16653 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.804388 -18.804366 -18.786349 -18.785382 -18.784232 -14.215266 -10.019527 -10.018669 -9.984285 -9.950660 -9.948624 -9.947773 -9.947371 -9.946740 -9.946054 -9.944386 -1.113879 -0.993828 -0.959054 -0.958446 -0.920518 -0.828584 -0.758502 -0.728511 -0.690374 -0.663471 -0.637801 -0.609357 -0.592665 -0.554348 -0.541636 -0.503642 -0.481397 -0.473323 -0.470734 -0.466129 -0.452409 -0.440373 -0.434594 -0.427592 -0.419838 -0.399819 -0.396037 -0.382403 -0.375357 -0.357342 -0.352532 -0.337413 -0.327840 -0.292013 -0.290247 -0.273890 -0.265571 -0.261611 -0.260414 -0.248406 -0.242135 -0.235412 -0.228729 -0.142913 -0.075610 -0.059279 0.037186 0.039286 0.051236 0.057222 0.078397 0.085473 0.092063 0.101407 0.107271 0.113300 0.124445 0.129631 0.139723 0.148489 0.153229 0.160517 0.169671 0.173305 0.175526 0.180437 0.186784 0.193533 0.211108 0.223801 0.228036 0.245420 0.247584 0.258075 0.260574 0.271239 0.275994 0.279634 0.293155 0.298821 0.299887 0.307077 0.314353 0.324650 0.330608 0.345665 0.358824 0.367660 0.377496 0.387586 0.395469 0.397097 0.402532 0.415978 0.430005 0.450938 0.468534 0.503846 0.527752 0.533026 0.540817 0.546231 0.557971 0.569765 0.597649 0.634377 0.656165 0.672050 0.687754 0.691275 0.703983 0.728510 0.730980 0.744333 0.782194 0.792881 0.820194 0.831941 0.841769 0.866590 0.872042 0.895190 0.912395 0.923269 0.928885 0.932005 0.978151 1.000235 1.011903 1.023566 1.047536 1.056394 1.065174 1.086862 1.096679 1.123640 1.165875 1.182640 1.191178 1.215472 1.268481 1.306781 1.354856 1.373569 1.433493 1.547853 1.636026 1.745295 1.754676 1.810213 22.265028 22.475463 22.510427 22.516146 22.540620 22.561031 22.580316 22.646327 22.687670 22.770159 31.341012 41.444904 41.489498 41.532227 41.542106 41.556555 29.116392 29.117127 29.117037 29.117352 29.117303 22.046780 15.959891 15.959943 15.954733 15.951748 15.951337 15.953415 15.958492 15.954450 15.958470 15.954548 2.498038 2.288249 2.501785 2.818574 2.678821 1.616614 1.891555 1.678217 1.790988 1.846143 1.773786 1.704731 1.697539 1.474322 2.013003 1.639212 1.858836 1.668170 1.648213 1.717265 1.859306 1.743043 1.346171 1.846651 1.256164 1.252161 1.308879 1.313628 1.336401 1.161077 1.545571 1.591547 1.994028 2.206307 2.182886 2.241625 1.435641 1.499025 2.312745 2.212517 2.589883 2.396375 2.288312 2.448707 1.495717 1.907763 1.912419 2.178793 2.293059 2.567972 1.822062 1.459318 1.575011 1.554933 1.684186 1.588883 1.702526 2.017656 1.898961 1.547227 1.796758 1.646987 1.639900 1.257060 1.733305 1.767514 1.983417 2.050115 1.830349 1.907314 1.379666 1.839303 1.368320 1.458447 2.018464 1.464130 1.616700 1.415382 1.968738 1.521883 1.764147 1.858886 1.635583 2.090283 1.813697 1.622321 2.111344 1.823704 1.826747 2.020201 2.055922 2.259575 1.865821 1.686954 2.111593 2.206115 2.037873 2.006934 2.258304 2.028724 2.281684 2.491918 2.030784 2.341896 3.305579 2.171457 2.202156 2.613967 2.514011 2.537882 2.518471 2.403498 2.490847 2.516318 2.454299 2.675767 2.257876 2.625872 2.932851 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13247 0.85925 0.95231 0.89963 1.15270 0.94835 1.29093 0.39817 0.15813 0.46920 1.13242 0.85931 0.95014 0.90476 1.12921 1.15402 1.12282 0.34864 0.31084 0.33296 1.13243 0.85931 0.95008 0.90433 1.00315 1.29667 1.10588 0.23156 0.44140 0.32204 1.13276 0.85882 0.99172 0.92976 1.13867 1.11301 1.03365 0.32781 0.31369 0.36454 1.13276 0.85882 0.99200 0.92896 1.34770 0.89043 1.04710 0.44027 0.19206 0.37155 1.15967 0.83046 0.89448 0.65056 1.00052 0.94684 0.95983 0.17143 0.06189 0.30573 1.17434 0.81377 0.75590 0.44953 0.91845 0.90777 0.78349 -0.13259 -0.20475 0.20988 1.17438 0.81375 0.76053 0.45579 0.90595 0.92495 0.76473 -0.09417 -0.16950 0.19693 1.17456 0.81390 0.75779 0.61136 0.80607 0.83462 0.84675 0.08326 0.09472 0.11474 1.17456 0.81391 0.75812 0.60658 0.87659 0.78209 0.82930 0.04719 0.14083 0.10605 1.17435 0.81395 0.75277 0.59117 0.91232 0.96458 0.74724 0.15843 0.21214 0.19694 1.17437 0.81403 0.75236 0.56437 0.90667 0.95252 0.75921 0.04107 0.17186 0.21591 1.17441 0.81399 0.76951 0.35404 0.78423 0.94264 0.84268 -0.07038 -0.24075 0.21553 1.17439 0.81405 0.75612 0.56824 0.94638 0.91868 0.74604 0.13575 0.09788 0.21423 1.17437 0.81431 0.75007 0.66888 0.80035 0.86210 0.96769 0.11282 0.15018 0.20263 1.17437 0.81431 0.75009 0.66872 0.70120 0.95935 0.96932 0.06543 0.19628 0.20396 0.51346 0.26233 0.51317 0.26319 0.50448 0.18971 0.51216 0.22438 0.50603 0.20429 0.51332 0.24729 0.51141 0.25433 0.51213 0.28315 0.51129 0.25296 0.51337 0.24809 0.51221 0.28419 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O O O N C C C C C C C C C C H H H H H H H H H H H -0.261127 -0.245115 -0.246850 -0.204436 -0.201657 0.018591 0.324218 0.266661 -0.137772 -0.135210 -0.523887 -0.352374 0.414106 -0.371752 -0.503399 -0.503030 0.224206 0.223634 0.305805 0.263458 0.289673 0.239393 0.234257 0.204716 0.235750 0.238537 0.203603 0.00000 -2.26560730e+00 5.03644817e-01 7.66861348e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.7586 1.2801 1.9492 6.2128 -103.6910 -80.7379 -94.3907 4.6140 2.2761 -0.1955 -10.7511 12.2020 -1.4508 4.6140 2.2761 -0.1955 -142.7359 2.2420 -3.4897 -27.1151 22.1060 -3.6800 14.1194 -2.2747 5.6060 -3.7888 -4107.3766 -1233.7614 -236.5091 6.7963 134.8481 94.4755 10.6236 17.9434 7.6972 -776.4475 -658.8578 -252.2177 9.0439 5.6427 -3.4764 0 -817.423183 4.671E-9 5.456E-5 -7.9931991,9.0718686,-1.0786695,3.4304051,1.6922245,-0.1453484 C01 [X(C10H11N1O5)] -2.2656073 0.5036448 0.7668613 @ 0.000027600 -0.000032233 -0.000005087 -0.000026549 -0.000035058 0.000004557 -0.000046154 -0.000007917 0.000057942 -0.000029164 0.000018756 -0.000002136 -0.000032636 0.000011853 -0.000003769 0.000190409 -0.000062683 0.000001647 -0.000020300 0.000033798 0.000006210 0.000010004 0.000000831 0.000011499 -0.000065651 0.000017119 -0.000032577 -0.000048153 0.000016302 -0.000090915 0.000101682 -0.000053619 -0.000011356 -0.000051371 -0.000013345 0.000010698 -0.000311613 0.000109588 0.000034775 0.000137667 -0.000046176 -0.000012264 0.000066016 0.000058831 -0.000017243 0.000103395 -0.000025062 -0.000026589 0.000015729 -0.000011557 0.000005735 0.000009579 0.000009580 0.000012066 0.000000157 0.000002324 -0.000002055 0.000008708 0.000004245 0.000004135 -0.000013282 0.000011425 0.000005961 0.000005135 0.000007851 -0.000003020 -0.000011057 -0.000002624 0.000005057 -0.000003333 -0.000013943 0.000007571 -0.000004050 -0.000002475 0.000008845 0.000006701 0.000006945 0.000008746 -0.000019467 -0.000002754 0.000021567 214.1106999999999 AuxInfo=1/0/N:16,15,14,12,11,13,8,7,10,9,6,4,5,3,2,1/E:(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1/rA:27OOOO1O1NC3C3CCC3C3C3C3CCHHHHHHHHHHH/rB:;;;;s4s5;;s7;s1s2s7;s1s3s8;s7;s8;s6s11;s12s13;s2;s3;s9;s10;s11;s12;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000262351 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H11NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 214.1106999999999 0 1 AuxInfo=1/0/N:16,15,14,12,11,13,8,7,10,9,6,4,5,3,2,1/E:(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1/rA:27OOOO1O1NC3C3CCC3C3C3C3CCHHHHHHHHHHH/rB:;;;;s4s5;;s7;s1s2s7;s1s3s8;s7;s8;s6s11;s12s13;s2;s3;s9;s10;s11;s12;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11318.inp" -scrdir="/scratch/" chk=000262351-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 000262351 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 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 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 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000313 0.000057 0.018064 0.003900 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.258060e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1099.5599077815 182 428 182 59 59 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 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.1106999999999 AuxInfo=1/0/N:16,15,14,12,11,13,8,7,10,9,6,4,5,3,2,1/E:(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1/rA:27OOOO1O1NC3C3CCC3C3C3C3CCHHHHHHHHHHH/rB:;;;;s4s5;;s7;s1s2s7;s1s3s8;s7;s8;s6s11;s12s13;s2;s3;s9;s10;s11;s12;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.456299 0.000000 2.457678 3.736682 0.000000 7.075129 6.647329 7.049545 0.000000 6.500922 5.519539 7.125405 2.279943 0.000000 6.114191 5.505048 6.400731 1.291005 1.290926 0.000000 2.368148 2.396979 3.322092 4.780565 4.166803 3.758606 0.000000 2.369141 3.317044 2.397167 4.991357 5.001442 4.258780 1.411312 0.000000 1.491134 1.440513 3.347777 6.222363 5.289296 5.116366 1.513411 2.395208 0.000000 1.488793 3.342375 1.441821 6.503252 6.419476 5.754758 2.393450 1.513860 2.438682 0.000000 3.741830 3.149136 4.544487 3.651121 2.767698 2.492304 1.401257 2.451112 2.628765 3.728310 0.000000 3.748914 4.541976 3.150917 4.182029 4.816267 3.787477 2.455942 1.406966 3.734874 2.636079 2.868446 0.000000 4.706335 4.402708 4.954928 2.382764 2.381601 1.485862 2.398208 2.772972 3.857843 4.270545 1.413491 2.435718 0.000000 4.737916 4.990284 4.415795 2.771668 3.652184 2.494340 2.815501 2.423267 4.311330 3.878533 2.484135 1.410744 1.414797 0.000000 3.015449 1.473286 4.524607 8.081627 6.800899 6.905849 3.744199 4.573573 2.430144 4.223146 4.535314 5.884720 5.842979 6.432017 0.000000 3.011090 4.517345 1.473331 8.516915 8.533990 7.851881 4.574147 3.744557 4.221986 2.430875 5.882624 4.540821 6.395370 5.856646 4.888991 0.000000 2.071789 2.102040 4.313974 6.642872 5.478140 5.478072 2.230209 3.215822 1.110300 3.237964 3.051791 4.501701 4.356548 4.962991 2.626772 5.043612 0.000000 2.070813 4.309955 2.102480 7.044345 7.109096 6.383591 3.210305 2.228760 3.237636 1.110710 4.489726 3.057666 4.914984 4.367814 5.047576 2.632011 3.793088 0.000000 4.306808 3.207297 5.402070 3.978975 2.430660 2.697043 2.195872 3.456588 2.954927 4.587708 1.092549 3.960383 2.178364 3.464860 4.443881 6.667925 3.115887 5.369924 0.000000 4.283560 5.377802 3.170046 4.845401 5.787971 4.671988 3.448489 2.180325 4.572956 2.929040 3.961931 1.093750 3.433536 2.180256 6.645601 4.411713 5.362631 3.090037 5.053722 0.000000 5.781078 6.048380 5.230078 2.412927 3.960839 2.678695 3.907546 3.430202 5.403980 4.812541 3.456454 2.194102 2.166904 1.092867 7.499780 6.646667 6.042024 5.201680 4.340496 2.543785 0.000000 3.995770 2.062535 5.142929 8.437429 7.078260 7.269880 4.457621 5.313079 3.335327 5.058915 5.065546 6.533088 6.327215 6.979910 1.099954 5.495968 3.608324 5.962593 4.864218 7.300149 8.008187 0.000000 2.741025 2.129993 4.111235 8.701305 7.619775 7.583531 4.126631 4.657045 2.747272 3.950163 5.155128 6.007675 6.388131 6.769972 1.104976 4.165430 3.025719 4.660127 5.247524 6.624188 7.834447 1.808424 0.000000 3.397233 2.139036 5.317744 8.355582 6.884271 7.123298 4.077194 5.056870 2.693856 4.765905 4.756006 6.391738 6.143735 6.859135 1.109803 5.674568 2.407591 5.464327 4.501875 7.212394 7.941222 1.808167 1.808703 0.000000 2.737103 4.098741 2.130242 8.973212 8.713211 8.177119 4.653800 4.124970 3.945663 2.748098 6.000130 5.158833 6.732046 6.404840 4.160827 1.104877 4.652997 3.035348 6.645205 5.214937 7.293229 4.773061 3.295328 4.913129 0.000000 3.993808 5.139872 2.062498 8.943231 9.076752 8.355860 5.316958 4.458052 5.060982 3.336304 6.536000 5.068402 6.946931 6.336658 5.500365 1.100034 5.961574 3.611553 7.326884 4.829193 7.035436 5.935757 4.783066 6.394467 1.808055 0.000000 3.387808 5.307528 2.138997 8.900837 9.046504 8.298027 5.055585 4.079674 4.761125 2.693963 6.387679 4.767638 6.820866 6.158144 5.669731 1.109915 5.455840 2.411914 7.229909 4.478473 6.890560 6.386244 4.910688 6.328815 1.808725 1.808667 0.000000 C10H11NO5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.1106999999999 AuxInfo=1/0/N:16,15,14,12,11,13,8,7,10,9,6,4,5,3,2,1/E:(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1/rA:27OOOO1O1NC3C3CCC3C3C3C3CCHHHHHHHHHHH/rB:;;;;s4s5;;s7;s1s2s7;s1s3s8;s7;s8;s6s11;s12s13;s2;s3;s9;s10;s11;s12;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9217010 0.3144836 0.2479035 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= 7021 NPrTT= 36415 LenC2= 6340 LenP2D= 21240. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 4.90D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 176 176 176 176 176 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -817.075319967570 -817.102233778814 -0.026913811244 -817.083801277325 0.018432501490 -815.266215913597 1.817585363727 -815.266100169961 0.000115743637 -812.589326484297 2.676773685663 -815.765854347281 -3.176527862984 -801.914025491721 13.851828855560 -817.139082626216 -15.225057134496 -817.302495833481 -0.163413207264 -817.389973057114 -0.087477223634 -817.411749867612 -0.021776810497 -817.411491295334 0.000258572278 -817.422466657188 -0.010975361854 -817.423144366625 -0.000677709437 -817.423190770325 -0.000046403700 -817.423192550739 -0.000001780414 -817.423193107513 -0.000000556774 -817.423193182574 -0.000000075062 -817.423193194096 -0.000000011521 -817.423193195688 -0.000000001592 -817.423193195873 -0.000000000185 -817.423193195901 -0.000000000028 -817.423193195881 0.000000000020 -817.423193196 24 8.138259801654e+02 -4.112376052981e+03 1.381566971838e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854143. IVT= 120460 IEndB= 120460 NGot= 939524096 MDV= 800734106 LenX= 800734106 LenY= 800700541 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= 16653 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141741794. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 8.64D-15 1.19D-09 XBig12= 3.83D+02 1.23D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 8.64D-15 1.19D-09 XBig12= 4.81D+02 5.31D+00. 81 vectors produced by pass 2 Test12= 8.64D-15 1.19D-09 XBig12= 1.40D+00 9.46D-02. 81 vectors produced by pass 3 Test12= 8.64D-15 1.19D-09 XBig12= 7.68D-04 2.91D-03. 62 vectors produced by pass 4 Test12= 8.64D-15 1.19D-09 XBig12= 1.03D-07 3.16D-05. 13 vectors produced by pass 5 Test12= 8.64D-15 1.19D-09 XBig12= 1.06D-11 4.45D-07. 2 vectors produced by pass 6 Test12= 8.64D-15 1.19D-09 XBig12= 2.63D-15 5.84D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 401 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 185.233 -2.428 147.788 5.099 2.458 75.668 319.996 1.558 337.506 26.831 15.562 126.871 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1474.900S Wed Mar 7 16:28:30 2018 -18.80439 -18.80437 -18.78635 -18.78539 -18.78423 -14.21527 -10.01953 -10.01867 -9.98429 -9.95066 -9.94863 -9.94777 -9.94737 -9.94674 -9.94605 -9.94439 -1.11388 -0.99383 -0.95905 -0.95845 -0.92052 -0.82859 -0.75850 -0.72851 -0.69038 -0.66347 -0.63780 -0.60936 -0.59267 -0.55435 -0.54164 -0.50364 -0.48140 -0.47332 -0.47073 -0.46613 -0.45241 -0.44037 -0.43459 -0.42759 -0.41984 -0.39982 -0.39604 -0.38240 -0.37536 -0.35734 -0.35253 -0.33741 -0.32784 -0.29201 -0.29025 -0.27389 -0.26557 -0.26161 -0.26041 -0.24841 -0.24213 -0.23541 -0.22873 -0.14291 -0.07561 -0.05928 0.03718 0.03928 0.05123 0.05722 0.07840 0.08547 0.09206 0.10140 0.10727 0.11330 0.12444 0.12963 0.13972 0.14849 0.15323 0.16051 0.16967 0.17330 0.17552 0.18044 0.18678 0.19353 0.21110 0.22380 0.22803 0.24541 0.24757 0.25807 0.26057 0.27124 0.27599 0.27963 0.29315 0.29882 0.29987 0.30707 0.31435 0.32465 0.33060 0.34566 0.35881 0.36765 0.37749 0.38758 0.39547 0.39709 0.40251 0.41597 0.43001 0.45093 0.46853 0.50385 0.52776 0.53302 0.54081 0.54623 0.55797 0.56977 0.59765 0.63437 0.65616 0.67205 0.68775 0.69128 0.70398 0.72851 0.73098 0.74433 0.78220 0.79288 0.82019 0.83194 0.84177 0.86659 0.87204 0.89519 0.91240 0.92327 0.92889 0.93201 0.97815 1.00024 1.01189 1.02357 1.04753 1.05640 1.06517 1.08686 1.09667 1.12365 1.16587 1.18264 1.19117 1.21548 1.26848 1.30677 1.35485 1.37357 1.43349 1.54785 1.63603 1.74528 1.75467 1.81021 22.26503 22.47546 22.51043 22.51614 22.54062 22.56103 22.58031 22.64633 22.68767 22.77016 31.34101 41.44490 41.48950 41.53222 41.54210 41.55655 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O O O N C C C C C C C C C C H H H H H H H H H H H -0.261083 -0.245130 -0.246804 -0.204435 -0.201656 0.018597 0.324197 0.266692 -0.137741 -0.135346 -0.523863 -0.352367 0.414090 -0.371755 -0.503399 -0.503028 0.224205 0.223632 0.305810 0.263458 0.289673 0.239396 0.234250 0.204714 0.235755 0.238539 0.203602 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O O O N C C C C C C C C C C -0.261083 -0.245130 -0.246804 -0.204435 -0.201656 0.018597 0.324197 0.266692 0.086464 0.088286 -0.218053 -0.088909 0.414090 -0.082082 0.174960 0.174868 0.00000 2.28065435e+00 -4.50247645e-01 7.55464798e-01 1.85233073e+02 -2.42817036e+00 1.47787905e+02 5.09918786e+00 2.45827756e+00 7.56683487e+01 -6.3159 -0.0008 -0.0005 -0.0004 5.8256 7.9686 49.2306 56.1525 59.3368 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 49.2289 56.1262 59.3335 90.4368 95.0438 115.1481 140.2915 166.2848 180.7585 188.2007 240.7513 276.3434 293.2738 318.7943 380.9372 405.3677 463.9182 489.8473 493.9780 535.1485 545.8111 578.6792 655.0654 701.9979 712.2480 732.0913 784.2529 838.5238 847.2324 851.3193 878.2052 898.7957 918.0315 921.8990 952.5140 991.5866 1035.0100 1047.3095 1068.8540 1109.7034 1112.3684 1121.5363 1145.8780 1147.5106 1173.4341 1202.9930 1219.2213 1235.6121 1275.0537 1295.8732 1330.0470 1338.9283 1368.6048 1422.3565 1427.3345 1430.0202 1438.3642 1454.1989 1456.2327 1471.8663 1475.4103 1478.9329 1607.0282 1628.6703 2954.0405 2955.0981 2966.3922 2973.9210 3055.6189 3056.1726 3124.8968 3125.8585 3162.0628 3184.7068 3188.6297 7.6934 3.7925 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