Gaussian 09 GINC-KIMIK2065 CBGUSER 000005320 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 204.16219999999993 0 1 AuxInfo=1/0/N:14,11,12,8,9,13,10,7,6,5,4,2,3,1/E:(2,3)(4,5)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1/rA:24SO1O1O1NNC3C3C3C3C3C3C3CHHHHHHHHHH/rB:s1;s1;;s1;;s1;s7;s7;s6;s8s10;s9s10;s4s5;s13;s8;s9;s5;s11;s12;s14;s14;s14;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20180.inp" -scrdir="/scratch/" chk=000005320.chk nprocshared=4 mem=3GB #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 000005320 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 13 14 14 14 2 3 5 7 13 13 17 10 23 24 8 9 11 15 12 16 11 12 18 19 14 20 21 22 1.457 1.4565 1.7143 1.746 1.2259 1.4309 1.0284 1.4106 1.0114 1.0113 1.3949 1.395 1.3949 1.0863 1.3949 1.0862 1.3948 1.3949 1.087 1.0871 1.502 1.0932 1.0935 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 5 1 1 13 10 10 23 1 1 8 7 7 11 7 7 12 6 6 11 8 8 10 9 9 10 4 4 5 13 13 13 20 20 21 1 1 1 1 1 1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 3 5 7 5 7 7 13 17 17 23 24 24 8 9 9 11 15 15 12 16 16 11 12 12 10 18 18 10 19 19 5 14 14 20 21 22 21 22 22 119.5732 108.797 108.9269 108.7096 107.6441 101.719 124.8592 116.6966 118.3136 120.0327 120.0323 119.9346 119.9951 120.0052 119.9997 120.0031 121.1976 118.7981 119.9928 121.358 118.6486 120.0098 119.9824 120.0077 119.9972 119.3123 120.6905 119.9994 119.3063 120.6942 124.0461 122.5738 113.38 109.7304 109.7215 109.7191 108.9478 109.7789 108.9245 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 7 7 2 2 3 3 5 5 1 1 17 17 23 23 24 24 1 1 9 9 1 1 8 8 7 7 15 15 7 7 16 16 6 6 12 12 6 6 11 11 4 4 4 5 5 5 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 13 13 5 5 5 5 5 5 7 7 7 7 7 7 13 13 13 13 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 14 14 14 14 14 14 13 17 13 17 13 17 8 9 8 9 8 9 4 14 4 14 11 12 11 12 11 15 11 15 12 16 12 16 10 18 10 18 10 19 10 19 8 18 8 18 9 19 9 19 20 21 22 20 21 22 162.1335 -13.6286 30.3975 -145.3646 -82.9982 101.2397 24.7743 -155.2232 155.8127 -24.1848 -89.9981 90.0044 2.681 -177.2657 178.3803 -1.5665 -0.1505 179.8973 -179.9017 0.1461 -179.9906 0.4036 0.0069 -179.5989 179.9996 -0.2574 0.0021 179.7451 -0.0107 -179.9069 179.6045 -0.2917 -0.0073 179.9212 -179.7572 0.1713 -179.9466 -0.0519 0.0055 179.9003 179.9556 0.0282 0.0035 -179.924 -119.3422 0.3289 119.9645 60.6054 -179.7235 -60.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 123 144 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 24 24 24 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= 5886 NPrTT= 29726 LenC2= 5389 LenP2D= 17837. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 5.50D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00032 0.00393 0.00466 0.00744 0.01552 0.01558 0.01699 0.01943 0.02111 0.02144 0.02154 0.02155 0.02159 0.02165 0.02495 0.02938 0.03961 0.06408 0.07660 0.09051 0.10453 0.11753 0.13910 0.14282 0.15471 0.15867 0.15975 0.15987 0.16001 0.16021 0.16132 0.16290 0.16829 0.18753 0.19186 0.21926 0.22153 0.23274 0.24491 0.24965 0.25098 0.26000 0.28846 0.29202 0.33188 0.34368 0.34384 0.34776 0.35158 0.35168 0.35270 0.35458 0.41257 0.41999 0.42345 0.42922 0.43137 0.44898 0.45733 0.45757 0.46307 0.46598 0.47913 0.48434 0.79531 0.92604 RFO step: Lambda=-8.96219913D-09. 1 2 3 0.00101615 0.00000155 0.00000000 0.00000150 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 3.07703 3.05365 3.55499 3.51244 2.38791 2.62597 1.94038 2.62333 1.92025 1.92026 2.65964 2.65977 2.65402 2.06869 2.65238 2.06579 2.70154 2.70264 2.07091 2.07061 2.89054 2.08793 2.08227 2.08399 2.11736 1.74123 1.90473 1.90034 1.93117 1.84204 2.15621 1.94338 2.16555 2.11182 2.11030 2.06105 2.04903 2.08095 2.15243 2.06354 2.09926 2.12020 2.05974 2.10234 2.12095 2.10158 2.10047 2.08113 2.10264 2.08939 2.09114 2.10688 2.08548 2.09079 2.13839 2.14708 1.99772 1.89649 1.89513 1.98129 1.88311 1.89671 1.90874 -3.08531 0.25224 0.96311 -1.98252 -1.11055 2.22700 0.15451 -2.94607 2.52715 -0.57343 -1.70302 1.47959 0.15110 -2.99002 3.07196 -0.06916 -0.00181 3.13714 -3.13666 0.00229 -3.10007 0.02087 -0.00132 3.11963 3.09791 -0.06214 -0.00010 3.12304 -0.00025 3.13565 -3.12093 0.01497 0.00308 3.13674 -3.11985 0.01382 -3.14107 0.00622 0.00313 -3.13277 3.13961 0.00597 -0.00459 -3.13823 -1.32962 0.71433 2.84113 1.81150 -2.42774 -0.30094 0.00002 -0.00005 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 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -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 0.00001 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 0.00000 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 -0.00001 0.00001 -0.00001 -0.00001 0.00007 0.00002 0.00001 -0.00002 -0.00001 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 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 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 0.00000 0.00000 0.00000 0.00002 -0.00009 0.00007 -0.00020 0.00001 0.00023 -0.00011 0.00005 0.00000 -0.00005 -0.00018 -0.00004 -0.00017 -0.00005 -0.00018 -0.00010 -0.00008 -0.00009 -0.00007 -0.00009 -0.00007 -0.00003 0.00009 0.00012 0.00024 -0.00002 0.00002 -0.00002 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00003 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00347 0.00324 0.00340 0.00335 0.00312 0.00328 0.00003 -0.00008 0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00003 -0.00002 0.00000 0.00000 0.00001 -0.00002 -0.00003 0.00002 0.00003 -0.00002 0.00001 0.00004 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00005 -0.00004 -0.00002 -0.00008 0.00010 0.00033 0.00015 0.00034 0.00016 0.00031 0.00014 0.00006 0.00006 0.00006 0.00006 0.00005 0.00005 -0.00001 0.00004 0.00018 0.00023 0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00004 -0.00001 -0.00004 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00004 0.00003 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00035 -0.00035 -0.00021 -0.00040 -0.00040 -0.00026 0.00002 -0.00009 0.00009 0.00004 0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00003 0.00000 -0.00003 0.00000 -0.00001 -0.00002 -0.00004 0.00003 0.00003 -0.00002 0.00001 0.00007 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00009 0.00009 -0.00021 0.00006 0.00019 -0.00012 -0.00003 0.00010 0.00028 -0.00003 0.00030 -0.00001 0.00026 -0.00005 -0.00005 -0.00003 -0.00003 -0.00001 -0.00004 -0.00002 -0.00004 0.00013 0.00030 0.00048 -0.00001 0.00004 -0.00003 0.00001 0.00001 0.00003 -0.00001 0.00001 -0.00004 -0.00003 -0.00002 -0.00001 0.00004 0.00002 0.00002 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00004 -0.00002 -0.00003 -0.00003 0.00001 0.00002 0.00312 0.00289 0.00319 0.00295 0.00272 0.00302 3.07705 3.05356 3.55508 3.51248 2.38793 2.62594 1.94037 2.62333 1.92025 1.92026 2.65964 2.65976 2.65402 2.06869 2.65238 2.06578 2.70155 2.70264 2.07091 2.07061 2.89055 2.08795 2.08227 2.08396 2.11736 1.74122 1.90471 1.90030 1.93120 1.84208 2.15619 1.94339 2.16562 2.11182 2.11030 2.06104 2.04901 2.08096 2.15244 2.06353 2.09926 2.12021 2.05974 2.10235 2.12095 2.10158 2.10047 2.08113 2.10264 2.08939 2.09114 2.10689 2.08548 2.09079 2.13840 2.14699 1.99780 1.89628 1.89519 1.98147 1.88298 1.89668 1.90884 -3.08503 0.25221 0.96341 -1.98254 -1.11029 2.22695 0.15446 -2.94610 2.52712 -0.57344 -1.70306 1.47957 0.15106 -2.98989 3.07226 -0.06869 -0.00182 3.13718 -3.13670 0.00231 -3.10006 0.02090 -0.00133 3.11964 3.09788 -0.06217 -0.00012 3.12303 -0.00021 3.13567 -3.12091 0.01497 0.00309 3.13675 -3.11984 0.01382 -3.14107 0.00624 0.00308 -3.13279 3.13958 0.00594 -0.00457 -3.13821 -1.32649 0.71722 2.84432 1.81445 -2.42502 -0.29792 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000007 0.005086 0.001016 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.437809e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 1 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 13 14 14 14 2 3 5 7 13 13 17 10 23 24 8 9 11 15 12 16 11 12 18 19 14 20 21 22 1.6283 1.6159 1.8812 1.8587 1.2636 1.3896 1.0268 1.3882 1.0162 1.0162 1.4074 1.4075 1.4044 1.0947 1.4036 1.0932 1.4296 1.4302 1.0959 1.0957 1.5296 1.1049 1.1019 1.1028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 5 1 1 13 10 10 23 1 1 8 7 7 11 7 7 12 6 6 11 8 8 10 9 9 10 4 4 5 13 13 13 20 20 21 1 1 1 1 1 1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 3 5 7 5 7 7 13 17 17 23 24 24 8 9 9 11 15 15 12 16 16 11 12 12 10 18 18 10 19 19 5 14 14 20 21 22 21 22 22 121.3158 99.7649 109.133 108.8815 110.648 105.5412 123.5419 111.3472 124.0768 120.9983 120.9111 118.0895 117.4009 119.2294 123.325 118.232 120.2788 121.4783 118.0147 120.4552 121.5214 120.4116 120.3483 119.24 120.4723 119.7132 119.8137 120.7155 119.4894 119.7935 122.5209 123.0184 114.4607 108.661 108.5829 113.5195 107.8941 108.6737 109.3626 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 7 7 2 2 3 3 5 5 1 1 17 17 23 23 24 24 1 1 9 9 1 1 8 8 7 7 15 15 7 7 16 16 6 6 12 12 6 6 11 11 4 4 4 5 5 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 13 5 5 5 5 5 5 7 7 7 7 7 7 13 13 13 13 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 14 14 14 14 14 13 17 13 17 13 17 8 9 8 9 8 9 4 14 4 14 11 12 11 12 11 15 11 15 12 16 12 16 10 18 10 18 10 19 10 19 8 18 8 18 9 19 9 19 20 21 22 20 21 -176.7753 14.4525 55.1819 -113.5903 -63.6301 127.5977 8.8527 -168.7974 144.7952 -32.8549 -97.5756 84.7743 8.6575 -171.3156 176.0102 -3.9628 -0.1039 179.745 -179.7176 0.1314 -177.621 1.1957 -0.0754 178.7414 177.4974 -3.5601 -0.0056 178.9368 -0.0142 179.6596 -178.816 0.8578 0.1762 179.7221 -178.7544 0.7916 -179.9703 0.3562 0.1791 -179.4944 179.8864 0.3419 -0.2629 -179.8074 -76.1814 40.9279 162.7846 103.7915 -139.0991 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 204.16219999999993 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-0.00039 0.00040 0.00138 0.01180 -0.01113 0.01017 0.00538 0.00795 -0.01992 0.02604 -0.00985 -0.02138 0.00599 -0.09853 -0.05194 -0.01624 -0.01720 0.10104 0.03566 0.00497 0.02275 -0.04004 -0.01706 0.05159 0.00409 -0.00022 -0.00611 0.06199 0.00485 0.00404 -0.02164 0.00696 0.00375 0.01114 -0.00333 0.00165 0.00050 -0.00830 -0.00579 0.00745 0.06620 -0.24670 -0.88279 -0.27600 0.37375 -0.14837 -1.51415 0.58872 -0.02815 0.32971 0.17986 -0.35393 0.42272 -0.33825 -0.03656 -0.05432 -0.43555 -0.09543 -0.39696 0.51958 -0.23495 0.04306 0.13713 0.90643 -0.05310 0.12507 0.20817 -0.07488 0.14013 -0.12843 -0.30579 -0.03594 0.01647 -0.00701 0.10072 0.13611 -0.06351 -0.09156 0.14831 -0.12767 0.65627 -0.44239 0.36076 0.18372 -0.01206 -0.01812 -0.09696 -0.18073 0.02447 -0.13360 0.06453 -0.16603 0.08140 0.05506 -0.42566 -0.16122 -0.15334 -0.23237 -0.08924 -0.26176 0.43390 -1.53608 -1.53043 0.95768 0.87463 -0.09039 -0.16613 -0.59705 -0.17705 -1.24469 0.19566 -0.26546 -0.40924 0.15779 -0.37152 0.81741 -0.00013 -0.29588 -0.42440 -0.03935 -0.34713 -0.05931 -0.18519 0.20474 0.03768 -0.07528 0.53862 0.21849 0.21850 -0.10368 0.00774 0.00905 0.00107 0.00563 -0.06130 -0.01513 -0.00072 0.04607 0.01572 0.00303 0.01565 -0.00235 0.00799 -0.00095 -0.02511 0.00750 0.01351 -0.00835 -0.01264 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 N 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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74091 1.22757 0.97503 1.00627 1.15290 0.40215 1.79992 1.79905 1.79972 0.20832 0.20804 0.20755 0.75156 0.73840 0.74858 0.45676 0.35127 0.27154 1.13256 0.85902 0.95938 1.01688 1.24418 0.97709 1.18102 0.46509 0.28745 0.43041 1.13257 0.85900 0.96269 1.02121 1.22349 1.22731 0.94737 0.43290 0.44413 0.26268 1.13249 0.85918 0.97696 0.84446 1.10232 1.21266 1.07895 0.37992 0.38777 0.22314 1.15926 0.83100 0.81306 0.81713 1.11866 0.99313 0.98699 0.43636 0.24578 0.30055 1.15903 0.83141 0.81094 0.76018 0.98124 1.10462 1.06611 0.24515 0.40121 0.33707 1.17418 0.81396 0.74197 0.51795 0.84838 0.90824 0.93097 -0.04336 0.15196 0.11463 1.17437 0.81403 0.75465 0.52245 0.89924 0.85056 0.87524 -0.00602 0.19490 0.14965 1.17437 0.81401 0.75739 0.52667 0.91861 0.81985 0.88396 0.01909 0.08409 0.18162 1.17444 0.81405 0.77493 0.28781 0.82870 0.84152 0.89840 -0.04627 -0.00286 -0.11035 1.17427 0.81413 0.74595 0.52332 0.91325 0.85839 0.88808 0.16428 0.15623 0.15879 1.17427 0.81412 0.74607 0.52893 0.90436 0.87193 0.88289 0.11508 0.22412 0.14349 1.17460 0.81419 0.80211 0.19536 0.77985 0.81046 0.87944 0.10819 0.05234 0.04883 1.17415 0.81429 0.72908 0.70329 0.91539 0.93279 0.91421 0.17864 0.22069 0.18789 0.51488 0.21373 0.51037 0.19523 0.48161 0.15831 0.51778 0.24725 0.51731 0.24428 0.50832 0.24686 0.50667 0.22274 0.50888 0.25215 0.49681 0.19393 0.49647 0.19201 -4.6864 3.9511 5.3101 8.1100 -64.3965 -98.6552 -87.7420 -1.5157 10.6419 -2.4278 19.2014 -15.0573 -4.1441 -1.5157 10.6419 -2.4278 -109.1672 55.4501 12.9602 -32.5395 50.1180 47.9270 -23.2845 10.4020 -1.1763 19.0157 -2273.4061 -996.5220 -490.4219 -108.5305 -15.0381 53.7053 7.5263 7.2374 -32.8571 -597.9212 -532.9643 -232.7958 -18.3118 28.6014 7.0298 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.16219999999993 AuxInfo=1/0/N:14,11,12,8,9,13,10,7,6,5,4,2,3,1/E:(2,3)(4,5)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1/rA:24SO1O1O1NNC3C3C3C3C3C3C3CHHHHHHHHHH/rB:s1;s1;;s1;;s1;s7;s7;s6;s8s10;s9s10;s4s5;s13;s8;s9;s5;s11;s12;s14;s14;s14;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.628295 0.000000 1.615922 2.828022 0.000000 3.154795 4.599056 3.344313 0.000000 1.881219 2.688755 2.849156 2.327184 0.000000 6.041078 6.730714 6.774920 6.384774 6.833814 0.000000 1.858703 2.844306 2.860807 3.370715 2.977829 4.183412 0.000000 2.800610 3.061289 4.049530 4.556805 3.808698 3.726695 1.407419 0.000000 2.826786 4.131180 3.222261 3.118895 3.700098 3.727770 1.407487 2.477587 0.000000 4.652995 5.391521 5.432060 5.209261 5.501615 1.388207 2.795206 2.460202 2.462939 0.000000 4.111301 4.454329 5.198017 5.346990 5.017446 2.445418 2.413167 1.404447 2.845700 1.429594 0.000000 4.126648 5.242278 4.583105 4.193822 4.934341 2.445152 2.409741 2.840665 1.403580 1.430177 2.467095 0.000000 2.891172 4.023019 3.423213 1.263629 1.389606 6.957428 3.551009 4.553301 3.781472 5.714264 5.541707 4.928773 0.000000 4.253434 5.102649 4.784909 2.458236 2.455801 8.173242 4.987809 5.835178 5.242318 7.001178 6.788596 6.287837 1.529609 0.000000 2.901792 2.553667 4.316139 5.112962 3.855450 4.626619 2.175516 1.094703 3.459357 3.462022 2.185517 3.934850 4.849559 6.008709 0.000000 2.949603 4.479869 2.857656 2.575047 3.650073 4.625119 2.176184 3.459196 1.093167 3.462866 3.938439 2.183899 3.472804 4.930882 4.347101 0.000000 2.449412 2.631402 3.484194 3.264766 1.026804 7.559680 3.713507 4.298472 4.618642 6.235371 5.568224 5.816590 2.141091 2.655251 4.087586 4.646654 0.000000 4.967891 5.026158 6.144838 6.341315 5.828242 2.688486 3.410820 2.167752 3.941556 2.191463 1.095876 3.461167 6.434575 7.592438 2.519359 5.034309 6.254088 0.000000 4.990764 6.229160 5.208981 4.547948 5.697994 2.687402 3.406607 3.936375 2.164434 2.191641 3.460803 1.095721 5.475849 6.779745 5.030559 2.514619 6.639147 4.368570 0.000000 4.733343 5.618454 4.938566 2.881360 3.061270 9.023508 5.686716 6.661375 5.862117 7.827141 7.668731 6.987989 2.154528 1.104883 6.837326 5.378762 3.214085 8.521853 7.407566 0.000000 4.987860 5.928498 5.549837 2.672581 3.274223 8.072549 5.383935 6.181947 5.449721 7.020585 6.951383 6.311588 2.151302 1.101891 6.466870 5.152202 3.581446 7.738947 6.690439 1.784119 0.000000 4.460068 4.963477 5.223404 3.355331 2.580075 8.552285 5.299624 5.942353 5.799810 7.369796 6.957379 6.835959 2.214087 1.102799 5.925095 5.646251 2.356117 7.648511 7.445935 1.793651 1.798915 0.000000 6.618825 7.105391 7.480717 7.180661 7.413570 1.016154 4.787553 4.055967 4.557731 2.100637 2.659942 3.372043 7.641152 8.809278 4.789399 5.521754 8.050616 2.469119 3.701153 9.712425 8.714126 9.089414 0.000000 6.623739 7.473789 7.189225 6.615811 7.372358 1.016160 4.784615 4.554588 4.053419 2.099765 3.371531 2.657641 7.336896 8.541204 5.521393 4.783857 8.172044 3.702088 2.465765 9.340972 8.361793 9.022619 1.742849 0.000000 0.9578792 0.3804995 0.3266201 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= 165 165 165 165 165 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 5886 NPrTT= 29726 LenC2= 5339 LenP2D= 17546. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 6.33D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 165 165 165 165 165 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1042.37509567312 -1042.04241065000 0.332685023116 -1042.72063320635 -0.678222556347 -1042.78441164406 -0.063778437712 -1042.95713767598 -0.172726031920 -1042.98748840769 -0.030350731706 -1042.99048796026 -0.002999552575 -1042.99095792194 -0.000469961672 -1042.99099387779 -0.000035955856 -1042.99099618528 -0.000002307483 -1042.99095761956 0.000038565713 -1042.99095752726 0.000000092303 -1042.99095780531 -0.000000278055 -1042.99095790803 -0.000000102719 -1042.99095792853 -0.000000020493 -1042.99095792943 -0.000000000906 -1042.99095792953 -0.000000000098 -1042.99095792952 0.000000000012 -1042.99095792950 0.000000000020 -1042.99095793 19 1.040641624909e+03 -4.532088957536e+03 1.409037961619e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288912. IVT= 105286 IEndB= 105286 NGot= 402653184 MDV= 301777593 LenX= 301777593 LenY= 301748928 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.84377931e+00 1.55449736e+00 2.08916456e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.046924343 0.083393071 0.030004865 0.007379845 -0.146402378 0.083997981 0.053049493 0.011480486 -0.154292687 -0.012592170 0.013082166 -0.037301364 0.039041678 0.036326016 0.033217400 0.017467201 -0.007588592 -0.001042314 -0.036250531 0.015005866 0.004743782 -0.003332458 -0.004424611 0.010389582 0.000862163 0.009082413 -0.010459298 -0.041560111 0.018298347 0.002988775 0.006007320 -0.013213045 0.012808770 0.011598305 0.004402534 -0.012908304 0.001722416 -0.018907070 0.025026897 0.002580709 0.000237182 0.005829302 0.003386805 -0.005807906 0.002088423 0.006380457 -0.001011794 -0.003448996 -0.001030952 -0.000644145 -0.003513929 -0.004168386 -0.001342252 0.003853670 -0.002168972 0.003725868 -0.003494207 0.006246479 -0.002758630 0.005292997 0.000597170 0.002738134 -0.002560899 -0.001305606 0.001472163 0.008469367 -0.003895417 0.000301462 0.001754709 -0.003091096 0.002554715 -0.001444521 0.154292687 0.032798747 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1043.06072017477 -1043.06075960797 -0.000039433197 -1043.06079437835 -0.000034770378 -1043.06078620771 0.000008170637 -1043.06079473692 -0.000008529211 -1043.06079489511 -0.000000158192 -1043.06079507312 -0.000000178005 -1043.06079508089 -0.000000007778 -1043.06079508119 -0.000000000297 -1043.06079508123 -0.000000000042 -1043.06079508125 -0.000000000017 -1043.06079508 11 1.039004236785e+03 -4.460323408255e+03 1.374593419711e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288912. IVT= 105286 IEndB= 105286 NGot= 402653184 MDV= 301777593 LenX= 301777593 LenY= 301748928 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= 14196 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 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 -88.310693 -18.768912 -18.765967 -18.745805 -14.044705 -14.033952 -10.020588 -9.979398 -9.952749 -9.935265 -9.931256 -9.925436 -9.923379 -9.913355 -7.900824 -5.920430 -5.919489 -5.917977 -0.983960 -0.955447 -0.885098 -0.867782 -0.833660 -0.794550 -0.710112 -0.702030 -0.681618 -0.634001 -0.584016 -0.569277 -0.543973 -0.503048 -0.498351 -0.486454 -0.454729 -0.431396 -0.420943 -0.413901 -0.408878 -0.399581 -0.390829 -0.378620 -0.370484 -0.365365 -0.354560 -0.331965 -0.327400 -0.303485 -0.264721 -0.254831 -0.249349 -0.245607 -0.241623 -0.236244 -0.214037 -0.200694 -0.094159 -0.069194 -0.056399 -0.037913 -0.018209 0.006759 0.026103 0.042157 0.061988 0.085432 0.087535 0.097762 0.108006 0.136569 0.142004 0.144465 0.150386 0.156841 0.164067 0.169154 0.202270 0.207286 0.222393 0.244527 0.255333 0.260637 0.264336 0.289394 0.290544 0.302175 0.318479 0.324540 0.327923 0.336254 0.349821 0.357896 0.371584 0.376661 0.378973 0.390255 0.397423 0.402224 0.420578 0.433158 0.441448 0.453815 0.464528 0.474608 0.487869 0.509200 0.520267 0.548005 0.571354 0.593845 0.599367 0.607868 0.611738 0.634988 0.642823 0.659517 0.673033 0.703870 0.742102 0.745038 0.769682 0.775322 0.782265 0.813320 0.830659 0.837521 0.873867 0.880939 0.891418 0.911250 0.936984 0.944224 0.972366 0.990976 1.015572 1.030587 1.051011 1.063017 1.092871 1.108490 1.153039 1.190907 1.207721 1.272776 1.320901 1.377212 1.426441 1.455870 1.562510 1.669779 5.054970 5.083659 5.132465 7.370683 22.257187 22.366537 22.515518 22.553361 22.593857 22.607996 22.685946 22.755285 31.438583 31.467952 41.429803 41.451339 41.540174 191.610912 121.098482 29.118352 29.118731 29.117469 22.045267 22.046786 15.959594 15.958066 15.953288 15.954908 15.954734 15.955124 15.954968 15.955477 18.408645 17.471147 17.477257 17.477396 2.532839 2.580817 2.849641 1.852527 2.214729 1.620208 1.981978 1.620159 1.550924 2.321191 1.420082 1.758814 1.756615 1.245008 1.390870 1.708785 2.105137 1.791714 1.643901 1.307230 1.164227 1.348288 2.194340 1.360502 1.710421 1.084774 2.043602 1.460775 1.401796 1.311122 2.190874 1.910103 1.829511 1.771349 2.243474 2.271412 2.340987 1.585700 3.174836 2.406610 1.413708 2.228853 2.410578 2.726960 2.672062 1.506761 1.391875 1.212230 1.809059 1.346766 1.292499 1.288396 1.275834 1.331831 1.266008 1.399831 1.450301 1.488456 1.173518 1.134347 1.394568 1.318873 1.242959 1.197448 1.305580 1.317396 1.467457 1.471984 1.481394 1.849824 1.755174 1.984397 1.872785 1.770025 1.808751 2.437858 2.382284 2.142646 1.820311 1.858180 2.419935 2.056547 2.256229 2.286129 2.679430 1.782636 2.262879 2.462965 2.492218 2.141450 2.478634 2.182513 2.751518 2.589201 2.888287 2.067666 2.631433 2.351806 2.524237 2.452805 2.560541 2.532036 2.719640 2.650089 2.756878 2.729145 2.826364 2.653408 2.815133 2.963231 3.020099 2.946499 2.949621 2.866071 2.969884 3.152483 2.967543 3.055409 2.809134 2.620705 2.830634 2.596609 2.688872 2.563784 2.776147 3.713411 2.916646 3.380766 4.675848 3.225121 4.663498 5.129065 13.849094 13.835238 13.872295 29.746577 57.409566 57.408037 57.409483 57.406426 57.385230 57.392687 57.397689 57.383277 80.074319 80.071034 105.855648 105.852985 105.846173 495.390037 1.039004236785D+03 PT4319.900S 2017-04-14T05:28:43.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 S O O O N N C C C C C C C C H H H H H H H H H H 1.154468 -0.553069 -0.513347 -0.197853 -0.701926 -0.696973 -0.158872 -0.229067 -0.179665 0.539630 -0.396694 -0.405251 0.334624 -0.770427 0.271398 0.294397 0.360085 0.234970 0.238410 0.244819 0.270594 0.238970 0.309260 0.311519 0.00000 -14.03395 -10.02059 -9.97940 -9.95275 -9.93527 -9.93126 -9.92544 -9.92338 -9.91335 -7.90082 -5.92043 -5.91949 -5.91798 -0.98396 -0.95545 -0.88510 -0.86778 -0.83366 -0.79455 -0.71011 -0.70203 -0.68162 -0.63400 -0.58402 -0.56928 -0.54397 -0.50305 -0.49835 -0.48645 -0.45473 -0.43140 -0.42094 -0.41390 -0.40888 -0.39958 -0.39083 -0.37862 -0.37048 -0.36537 -0.35456 -0.33196 -0.32740 -0.30348 -0.26472 -0.25483 -0.24935 -0.24561 -0.24162 -0.23624 -0.21404 -0.20069 -0.09416 -0.06919 -0.05640 -0.03791 -0.01821 0.00676 0.02610 0.04216 0.06199 0.08543 0.08754 0.09776 0.10801 0.13657 0.14200 0.14446 0.15039 0.15684 0.16407 0.16915 0.20227 0.20729 0.22239 0.24453 0.25533 0.26064 0.26434 0.28939 0.29054 0.30217 0.31848 0.32454 0.32792 0.33625 0.34982 0.35790 0.37158 0.37666 0.37897 0.39026 0.39742 0.40222 0.42058 0.43316 0.44145 0.45381 0.46453 0.47461 0.48787 0.50920 0.52027 0.54800 0.57135 0.59385 0.59937 0.60787 0.61174 0.63499 0.64282 0.65952 0.67303 0.70387 0.74210 0.74504 0.76968 0.77532 0.78226 0.81332 0.83066 0.83752 0.87387 0.88094 0.89142 0.91125 0.93698 0.94422 0.97237 0.99098 1.01557 1.03059 1.05101 1.06302 1.09287 1.10849 1.15304 1.19091 1.20772 1.27278 1.32090 1.37721 1.42644 1.45587 1.56251 1.66978 5.05497 5.08366 5.13246 7.37068 22.25719 22.36654 22.51552 22.55336 22.59386 22.60800 22.68595 22.75528 31.43858 31.46795 41.42980 41.45134 41.54017 191.61091 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 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 -88.31069 -18.76891 -18.76597 -18.74580 -14.04471 -14.03395 -10.02059 -9.97940 -9.95275 -9.93527 -9.93126 -9.92544 -9.92338 -9.91335 -7.90082 -5.92043 -5.91949 -5.91798 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74105 1.22736 0.97796 1.00495 1.14689 0.57869 1.79738 1.79647 1.79634 0.20948 0.20923 0.20808 0.70102 0.69179 0.70284 0.49342 0.42954 0.28410 1.13286 0.85890 0.97914 1.01322 1.23760 0.97614 1.05166 0.51112 0.36962 0.42047 1.13288 0.85886 0.98376 1.01687 1.20482 1.20757 0.84468 0.46831 0.47921 0.29017 1.13252 0.85919 0.97354 0.86351 1.10991 1.22732 1.04040 0.35508 0.41616 0.28477 1.15945 0.83087 0.83273 0.79832 1.04528 0.95285 1.02602 0.41184 0.18819 0.37167 1.15903 0.83141 0.81198 0.75865 0.98078 1.10057 1.07478 0.22571 0.39214 0.35170 1.17438 0.81398 0.74519 0.57594 0.77566 0.89315 0.92737 -0.00338 0.13133 0.07819 1.17440 0.81406 0.75630 0.53973 0.89215 0.85597 0.86241 -0.02370 0.20286 0.15365 1.17441 0.81404 0.76142 0.52792 0.92554 0.81556 0.86486 0.02352 0.07711 0.16250 1.17447 0.81412 0.77384 0.30568 0.83258 0.83532 0.87944 -0.05152 0.00121 -0.08247 1.17431 0.81417 0.74523 0.53872 0.90830 0.85249 0.87385 0.16702 0.15387 0.16190 1.17431 0.81416 0.74570 0.54501 0.89327 0.86985 0.87177 0.10490 0.23040 0.15816 1.17462 0.81424 0.80192 0.21172 0.81810 0.82396 0.81551 0.08594 0.03826 0.07583 1.17420 0.81435 0.72911 0.70724 0.89572 0.92645 0.91136 0.18114 0.22011 0.18368 0.50679 0.20716 0.50425 0.19656 0.48125 0.17002 0.51340 0.25509 0.51319 0.25313 0.50229 0.23885 0.50357 0.23666 0.50878 0.27006 0.49391 0.19107 0.49362 0.18943 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 S O O O N N C C C C C C C C H H H H H H H H H H 1.003415 -0.550735 -0.487125 -0.262396 -0.617233 -0.686742 -0.111805 -0.227832 -0.146875 0.517325 -0.389873 -0.407531 0.339882 -0.743368 0.286055 0.299186 0.348726 0.231503 0.233680 0.258853 0.259763 0.221157 0.315021 0.316948 0.00000 -1.86520869e+00 1.55531036e+00 1.43815329e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.7409 3.9532 3.6554 7.1740 -54.9044 -100.2794 -89.1072 -0.9179 8.7809 -2.5333 26.5259 -18.8491 -7.6769 -0.9179 8.7809 -2.5333 -100.1381 57.3004 -11.7579 -31.9689 60.9244 36.8546 -15.3969 17.4063 -9.4090 18.8516 -2203.6009 -1091.6791 -490.4308 -96.5205 -71.1775 59.2872 40.8756 -55.9345 -12.6853 -626.8207 -545.9863 -254.2594 -32.9046 9.8312 18.4520 0 -1043.0607951 8.912E-9 1.35E-5 19.7213858,-14.0138274,-5.7075583,-0.6824595,6.5284127,-1.8834129 C01 [X(C8H10N2O3S1)] -1.8652087 1.5553104 1.4381533 @ 0.000018072 0.000007028 -0.000074417 -0.000000439 -0.000016784 0.000020244 -0.000013699 0.000001906 0.000049069 0.000002678 -0.000001497 -0.000006122 0.000018990 0.000001785 0.000003736 0.000001702 -0.000001838 0.000000977 -0.000010003 0.000004195 0.000001923 0.000001455 -0.000003103 0.000004990 0.000004872 -0.000001365 -0.000000069 -0.000001471 -0.000002750 -0.000003950 0.000002803 0.000000158 0.000004959 -0.000004079 -0.000001408 0.000002934 -0.000020979 0.000006750 0.000005447 -0.000024930 0.000015500 0.000026587 0.000002157 0.000001283 0.000002183 -0.000001320 -0.000002653 -0.000000809 -0.000004020 0.000002270 0.000000982 0.000000190 0.000001318 0.000002586 -0.000001909 -0.000002865 -0.000000932 0.000012243 0.000001789 -0.000011841 0.000006903 -0.000005421 -0.000017689 0.000013431 -0.000002293 -0.000013720 -0.000000603 -0.000000274 0.000002064 -0.000002045 -0.000001732 0.000000866 204.16219999999993 AuxInfo=1/0/N:14,11,12,8,9,13,10,7,6,5,4,2,3,1/E:(2,3)(4,5)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1/rA:24SO1O1O1NNC3C3C3C3C3C3C3CHHHHHHHHHH/rB:s1;s1;;s1;;s1;s7;s7;s6;s8s10;s9s10;s4s5;s13;s8;s9;s5;s11;s12;s14;s14;s14;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2156 CBGUSER 000005320 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C8H10N2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 204.16219999999993 0 1 AuxInfo=1/0/N:14,11,12,8,9,13,10,7,6,5,4,2,3,1/E:(2,3)(4,5)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1/rA:24SO1O1O1NNC3C3C3C3C3C3C3CHHHHHHHHHH/rB:s1;s1;;s1;;s1;s7;s7;s6;s8s10;s9s10;s4s5;s13;s8;s9;s5;s11;s12;s14;s14;s14;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23503.inp" -scrdir="/scratch/" chk=000005320-Freq.chk nprocshared=12 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000005320 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000121 0.000038 0.158984 0.035283 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.428825e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1003.6650063130 168 388 168 56 56 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 24 24 24 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 0 204.16219999999993 AuxInfo=1/0/N:14,11,12,8,9,13,10,7,6,5,4,2,3,1/E:(2,3)(4,5)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1/rA:24SO1O1O1NNC3C3C3C3C3C3C3CHHHHHHHHHH/rB:s1;s1;;s1;;s1;s7;s7;s6;s8s10;s9s10;s4s5;s13;s8;s9;s5;s11;s12;s14;s14;s14;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.628296 0.000000 1.615922 2.828022 0.000000 3.154796 4.599056 3.344313 0.000000 1.881219 2.688754 2.849156 2.327184 0.000000 6.041078 6.730714 6.774919 6.384775 6.833813 0.000000 1.858702 2.844306 2.860806 3.370715 2.977829 4.183412 0.000000 2.800610 3.061289 4.049529 4.556806 3.808697 3.726694 1.407418 0.000000 2.826785 4.131180 3.222260 3.118896 3.700098 3.727770 1.407487 2.477586 0.000000 4.652995 5.391522 5.432060 5.209262 5.501615 1.388206 2.795207 2.460202 2.462940 0.000000 4.111301 4.454329 5.198017 5.346990 5.017446 2.445417 2.413168 1.404447 2.845700 1.429594 0.000000 4.126647 5.242278 4.583105 4.193823 4.934341 2.445152 2.409741 2.840664 1.403581 1.430176 2.467094 0.000000 2.891172 4.023018 3.423212 1.263629 1.389606 6.957428 3.551008 4.553301 3.781471 5.714265 5.541707 4.928773 0.000000 4.253434 5.102649 4.784909 2.458236 2.455802 8.173242 4.987809 5.835178 5.242318 7.001179 6.788596 6.287838 1.529609 0.000000 2.901792 2.553667 4.316139 5.112963 3.855450 4.626618 2.175517 1.094703 3.459357 3.462022 2.185517 3.934849 4.849560 6.008709 0.000000 2.949603 4.479869 2.857656 2.575047 3.650072 4.625119 2.176184 3.459196 1.093167 3.462866 3.938439 2.183900 3.472804 4.930882 4.347102 0.000000 2.449412 2.631401 3.484193 3.264766 1.026803 7.559679 3.713506 4.298472 4.618641 6.235371 5.568224 5.816590 2.141091 2.655251 4.087586 4.646653 0.000000 4.967891 5.026158 6.144837 6.341315 5.828242 2.688485 3.410821 2.167752 3.941556 2.191463 1.095876 3.461166 6.434575 7.592438 2.519359 5.034309 6.254088 0.000000 4.990763 6.229160 5.208980 4.547949 5.697993 2.687402 3.406607 3.936374 2.164435 2.191640 3.460802 1.095721 5.475849 6.779745 5.030559 2.514618 6.639147 4.368570 0.000000 4.733343 5.618454 4.938567 2.881360 3.061270 9.023508 5.686716 6.661376 5.862117 7.827142 7.668731 6.987989 2.154528 1.104883 6.837327 5.378762 3.214085 8.521853 7.407567 0.000000 4.987860 5.928498 5.549837 2.672581 3.274223 8.072550 5.383935 6.181947 5.449721 7.020585 6.951384 6.311589 2.151303 1.101891 6.466871 5.152202 3.581446 7.738947 6.690440 1.784119 0.000000 4.460068 4.963476 5.223403 3.355331 2.580075 8.552284 5.299623 5.942353 5.799809 7.369796 6.957379 6.835959 2.214088 1.102799 5.925095 5.646250 2.356118 7.648511 7.445935 1.793651 1.798915 0.000000 6.618825 7.105392 7.480716 7.180661 7.413570 1.016153 4.787554 4.055967 4.557732 2.100636 2.659942 3.372043 7.641152 8.809278 4.789399 5.521754 8.050616 2.469119 3.701152 9.712425 8.714126 9.089413 0.000000 6.623739 7.473789 7.189225 6.615812 7.372357 1.016160 4.784615 4.554587 4.053420 2.099765 3.371530 2.657641 7.336895 8.541204 5.521393 4.783857 8.172044 3.702088 2.465765 9.340972 8.361793 9.022618 1.742849 0.000000 C8H10N2O3S 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 0 204.16219999999993 AuxInfo=1/0/N:14,11,12,8,9,13,10,7,6,5,4,2,3,1/E:(2,3)(4,5)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1/rA:24SO1O1O1NNC3C3C3C3C3C3C3CHHHHHHHHHH/rB:s1;s1;;s1;;s1;s7;s7;s6;s8s10;s9s10;s4s5;s13;s8;s9;s5;s11;s12;s14;s14;s14;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.9578794 0.3804995 0.3266202 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= 5886 NPrTT= 29726 LenC2= 5339 LenP2D= 17546. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 6.33D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 165 165 165 165 165 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1042.40263441486 -1041.60831721062 0.794317204238 -1042.41548482632 -0.807167615706 -1042.63479475600 -0.219309929679 -1042.95670017052 -0.321905414522 -1043.00443233482 -0.047732164300 -1043.05188457006 -0.047452235237 -1043.05905149547 -0.007166925412 -1043.06042988663 -0.001378391155 -1043.06073057937 -0.000300692745 -1043.06074923338 -0.000018654009 -1043.06075005350 -0.000000820115 -1043.06080196359 -0.000051910092 -1043.06080198167 -0.000000018082 -1043.06080197587 0.000000005801 -1043.06080210971 -0.000000133842 -1043.06080215268 -0.000000042968 -1043.06080215606 -0.000000003376 -1043.06080215619 -0.000000000129 -1043.06080215623 -0.000000000048 -1043.06080215624 -0.000000000006 -1043.06080216 21 1.039004191347e+03 -4.460323510974e+03 1.374593511157e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103290196. IVT= 106570 IEndB= 106570 NGot= 2818572288 MDV= 2717695413 LenX= 2717695413 LenY= 2717666748 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= 14196 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 2818571876 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103190892. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 8.36D-15 1.33D-09 XBig12= 4.39D+02 1.32D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 8.36D-15 1.33D-09 XBig12= 1.70D+02 3.18D+00. 72 vectors produced by pass 2 Test12= 8.36D-15 1.33D-09 XBig12= 6.60D-01 1.77D-01. 72 vectors produced by pass 3 Test12= 8.36D-15 1.33D-09 XBig12= 5.35D-04 3.32D-03. 59 vectors produced by pass 4 Test12= 8.36D-15 1.33D-09 XBig12= 9.13D-08 3.31D-05. 10 vectors produced by pass 5 Test12= 8.36D-15 1.33D-09 XBig12= 7.47D-12 2.77D-07. 3 vectors produced by pass 6 Test12= 8.36D-15 1.33D-09 XBig12= 2.20D-15 6.28D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 360 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 192.991 12.598 124.408 4.368 -16.784 108.036 340.530 51.843 265.006 20.989 -72.992 267.666 (Enter /mnt/data/applications/G09/g09/l716.exe) PT854.700S 2017-04-14T05:29:56.000+02:00 -88.31070 -18.76892 -18.76597 -18.74580 -14.04470 -14.03395 -10.02059 -9.97939 -9.95275 -9.93526 -9.93125 -9.92543 -9.92338 -9.91335 -7.90083 -5.92043 -5.91949 -5.91798 -0.98396 -0.95545 -0.88510 -0.86778 -0.83366 -0.79455 -0.71011 -0.70202 -0.68162 -0.63400 -0.58401 -0.56928 -0.54397 -0.50306 -0.49835 -0.48645 -0.45473 -0.43140 -0.42094 -0.41390 -0.40888 -0.39957 -0.39083 -0.37862 -0.37048 -0.36536 -0.35456 -0.33197 -0.32740 -0.30348 -0.26472 -0.25483 -0.24935 -0.24561 -0.24163 -0.23625 -0.21404 -0.20070 -0.09416 -0.06919 -0.05640 -0.03791 -0.01820 0.00676 0.02611 0.04216 0.06199 0.08543 0.08753 0.09777 0.10801 0.13657 0.14201 0.14447 0.15039 0.15684 0.16407 0.16916 0.20225 0.20729 0.22241 0.24454 0.25535 0.26065 0.26437 0.28940 0.29055 0.30214 0.31849 0.32453 0.32793 0.33626 0.34979 0.35789 0.37160 0.37666 0.37898 0.39026 0.39744 0.40224 0.42056 0.43316 0.44147 0.45382 0.46454 0.47461 0.48788 0.50924 0.52027 0.54801 0.57135 0.59384 0.59937 0.60788 0.61173 0.63501 0.64283 0.65950 0.67303 0.70386 0.74210 0.74501 0.76970 0.77533 0.78227 0.81332 0.83067 0.83751 0.87387 0.88093 0.89142 0.91126 0.93699 0.94422 0.97238 0.99098 1.01556 1.03063 1.05101 1.06301 1.09287 1.10849 1.15303 1.19093 1.20773 1.27276 1.32089 1.37723 1.42645 1.45588 1.56252 1.66976 5.05497 5.08366 5.13246 7.37068 22.25719 22.36654 22.51552 22.55336 22.59386 22.60800 22.68595 22.75529 31.43859 31.46796 41.42980 41.45134 41.54017 191.61091 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 S O O O N N C C C C C C C C H H H H H H H H H H 1.003589 -0.550730 -0.487156 -0.262346 -0.617215 -0.686803 -0.112072 -0.227679 -0.146796 0.517437 -0.390050 -0.407475 0.339784 -0.743328 0.286039 0.299168 0.348718 0.231549 0.233656 0.258841 0.259755 0.221146 0.315025 0.316946 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 S O O O N N C C C C C C C C 1.003589 -0.550730 -0.487156 -0.262346 -0.268498 -0.054832 -0.112072 0.058359 0.152372 0.517437 -0.158501 -0.173819 0.339784 -0.003586 0.00000 -1.84910996e+00 -1.39111973e+00 -1.61609948e+00 1.92990705e+02 1.25984109e+01 1.24407934e+02 4.36772066e+00 -1.67837746e+01 1.08036375e+02 -21.9180 -4.9876 -0.0005 0.0008 0.0012 7.3323 13.1175 35.1018 52.2533 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 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 -18.1366 35.0384 52.2468 83.0626 103.8687 121.0446 138.0514 186.1729 226.8135 238.0991 261.3203 303.5849 328.9269 404.0806 407.6213 412.5953 415.8583 430.1302 441.2369 483.1845 507.9364 533.6958 590.9177 604.3430 622.1546 683.7076 717.6136 801.6594 807.7259 816.6817 832.6038 912.8785 941.4169 955.5559 965.3742 976.5793 979.4304 1022.9115 1032.7937 1048.1409 1133.5709 1165.1647 1186.7439 1303.3361 1324.0030 1325.8251 1381.3097 1401.7422 1436.7671 1448.4808 1463.5149 1488.5408 1583.6131 1604.6828 1612.8785 1648.9959 2999.7597 3096.8442 3118.6993 3135.9183 3139.8176 3163.5568 3181.3361 3504.7527 3562.1124 3701.0113 1.1157 3.5371 3.9883 5.7093 5.4667 7.4381 7.7252 5.7377 9.4779 7.7611 7.2046 5.4885 5.8685 3.2857 4.3906 2.2986 1.1723 3.7794 1.4994 1.4689 2.6733 3.8044 2.7538 5.3265 6.8999 4.9533 2.9231 4.4634 1.3950 9.8334 1.7998 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