Gaussian 09 GINC-KIMIK2069 CBGUSER 000139145 EM64L-G09RevD.01 12-Jul-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 272.2559999999998 0 1 AuxInfo=1/0/N:17,18,13,15,14,16,9,11,10,12,7,8,3,4,5,6,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14,15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1,15.1,16.1/rA:28SSO1O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;s1;s2;s2;s1;s2;s7;s8;s7;s8;s9;s10;s11;s12;s13s15;s14s16;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3524.inp" -scrdir="/scratch/" chk=000139145.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 000139145 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 32 32 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R29 1 1 1 1 2 2 2 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 2 3 4 7 5 6 8 9 11 10 12 13 19 14 20 15 21 16 22 17 23 18 24 17 25 18 26 27 28 2.0588 1.4552 1.4554 1.746 1.4497 1.4496 1.764 1.3949 1.395 1.386 1.3861 1.3948 1.0863 1.3949 1.0856 1.3949 1.0864 1.3948 1.0858 1.3948 1.086 1.3947 1.0861 1.395 1.0861 1.3949 1.0861 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 5 5 6 1 1 9 2 2 10 7 7 13 8 8 14 7 7 15 8 8 16 9 9 17 10 10 18 11 11 17 12 12 18 13 13 15 14 14 16 1 1 1 1 1 1 2 2 2 2 2 2 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 3 4 7 4 7 7 5 6 8 6 8 8 9 11 11 10 12 12 13 19 19 14 20 20 15 21 21 16 22 22 17 23 23 18 24 24 17 25 25 18 26 26 15 27 27 16 28 28 105.7026 105.3508 107.5475 120.0905 108.4062 109.0626 105.6608 106.6491 106.7398 120.876 108.3825 107.7398 120.0038 119.9997 119.9965 119.3587 119.3537 121.2876 120.0081 121.204 118.7866 119.3558 121.7275 118.9151 119.9909 121.3007 118.7079 119.3457 121.7986 118.855 119.9997 120.0148 119.9854 120.0027 120.007 119.9901 120.0039 120.0009 119.995 120.0066 120.0015 119.9918 120.0009 120.0058 119.9933 120.0016 120.0039 119.9945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 3 3 3 4 4 4 7 7 7 2 2 3 3 4 4 1 1 5 5 6 6 1 1 11 11 1 1 9 9 2 2 12 12 2 2 10 10 7 7 19 19 8 8 20 20 7 7 21 21 8 8 22 22 9 9 23 23 10 10 24 24 11 11 25 25 12 12 26 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 2 2 2 2 2 2 2 2 2 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 5 6 8 5 6 8 5 6 8 9 11 9 11 9 11 10 12 10 12 10 12 13 19 13 19 15 21 15 21 14 20 14 20 16 22 16 22 17 23 17 23 18 24 18 24 17 25 17 25 18 26 18 26 15 27 15 27 16 28 16 28 13 27 13 27 14 28 14 28 59.5854 -170.6134 -55.6496 -68.5301 61.2711 176.2348 175.237 -54.9618 60.002 89.9944 -89.9836 -156.1531 23.8689 -23.7729 156.2491 90.0024 -89.9935 -23.3882 156.6159 -155.7712 24.2329 -179.9748 -0.3994 0.0032 179.5786 179.9809 0.2428 0.0029 -179.7352 -179.9739 -0.4431 0.022 179.5527 179.9854 0.3001 -0.0104 -179.6957 -0.0083 179.8864 -179.5939 0.3009 -0.0247 179.8659 -179.5687 0.3219 -0.0038 -179.893 179.741 -0.1482 0.0016 -179.8799 179.6962 -0.1853 0.0073 179.9406 -179.8875 0.0459 0.0162 179.9423 -179.8744 0.0517 -0.0012 -179.9346 179.8879 -0.0454 -0.0046 -179.9307 179.8769 -0.0492 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 168 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 28 28 28 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= 9316 NPrTT= 46766 LenC2= 8441 LenP2D= 26882. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 8.55D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 50 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 1 2 0.00010337 0.00000000 0.00000000 0.00000000 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 R29 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 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 5.30756 3.11002 3.10426 3.56681 3.10372 3.11033 3.56690 2.65548 2.65656 2.65558 2.65684 2.67153 2.06842 2.67148 2.06844 2.67220 2.06672 2.67215 2.06658 2.67462 2.06869 2.67452 2.06871 2.67382 2.06853 2.67391 2.06850 2.06967 2.06966 1.74975 2.01810 1.76212 2.12034 1.89002 1.88762 2.01481 1.75065 1.76454 2.12017 1.88736 1.89107 2.05397 2.05625 2.17277 2.05398 2.05634 2.17269 2.04601 2.10843 2.12856 2.04616 2.10824 2.12861 2.04429 2.11338 2.12547 2.04410 2.11421 2.12483 2.09781 2.08555 2.09983 2.09775 2.08556 2.09988 2.09923 2.08439 2.09953 2.09945 2.08413 2.09958 2.10612 2.08836 2.08870 2.10607 2.08829 2.08882 2.96192 -1.01061 0.93035 0.64952 2.96018 -1.38205 -1.38233 0.92833 2.86929 1.82125 -1.29980 -2.63331 0.52882 -0.30479 2.85734 1.83122 -1.29062 -0.29220 2.86914 -2.62110 0.54024 -3.13899 0.02322 -0.01943 -3.14042 3.13696 -0.01546 0.01743 -3.13499 -3.13958 0.02113 -0.01918 3.14153 3.13680 -0.01531 0.01643 -3.13568 0.01228 -3.13036 3.13301 -0.00963 0.01284 -3.13029 3.13508 -0.00805 -0.00830 3.14109 -3.13898 0.01040 -0.00735 -3.14155 -3.13836 0.01062 -0.00448 3.13562 3.13817 -0.00491 -0.00506 3.13535 3.13808 -0.00470 0.00241 -3.13768 3.13615 -0.00395 0.00222 -3.13819 3.13636 -0.00405 -0.00013 0.00006 -0.00028 0.00015 -0.00014 -0.00005 0.00014 0.00000 -0.00001 -0.00006 -0.00009 -0.00003 0.00001 0.00000 0.00000 0.00004 0.00001 0.00007 0.00005 0.00002 0.00001 0.00006 0.00000 0.00000 0.00000 -0.00003 0.00001 -0.00001 -0.00001 -0.00027 0.00028 -0.00015 0.00005 0.00012 -0.00006 0.00039 -0.00030 -0.00021 0.00004 -0.00005 0.00008 -0.00007 0.00002 0.00006 -0.00007 -0.00001 0.00008 -0.00002 -0.00002 0.00004 -0.00005 -0.00001 0.00006 -0.00004 0.00004 0.00000 0.00000 -0.00003 0.00003 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00004 0.00004 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00005 -0.00001 -0.00006 0.00002 -0.00004 -0.00001 0.00006 0.00000 0.00022 0.00023 -0.00009 -0.00009 0.00001 0.00001 0.00026 0.00028 -0.00006 -0.00004 -0.00013 -0.00011 0.00000 0.00002 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00004 -0.00002 0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00003 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 0.00005 0.00003 0.00004 0.00000 0.00005 0.00000 0.00004 0.00000 0.00004 0.00000 0.00002 0.00000 0.00003 0.00000 0.00001 0.00000 0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 -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 0.00000 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 0.00000 0.00000 -0.00009 -0.00009 -0.00009 -0.00009 -0.00009 -0.00009 -0.00009 -0.00009 -0.00010 0.00005 0.00005 0.00005 0.00004 0.00004 0.00004 -0.00006 -0.00005 -0.00006 -0.00005 -0.00006 -0.00005 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 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 0.00000 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 0.00000 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 0.00000 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 0.00000 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 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 0.00005 0.00003 0.00004 0.00000 0.00005 0.00000 0.00004 0.00000 0.00004 0.00000 0.00002 0.00000 0.00003 0.00000 0.00001 0.00000 0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 -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 0.00000 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 0.00000 0.00000 -0.00009 -0.00009 -0.00009 -0.00009 -0.00009 -0.00009 -0.00009 -0.00009 -0.00010 0.00005 0.00005 0.00005 0.00004 0.00004 0.00004 -0.00006 -0.00005 -0.00006 -0.00005 -0.00006 -0.00005 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 5.30758 3.11002 3.10426 3.56681 3.10372 3.11033 3.56690 2.65549 2.65659 2.65563 2.65687 2.67157 2.06842 2.67153 2.06844 2.67223 2.06672 2.67219 2.06658 2.67464 2.06869 2.67455 2.06871 2.67383 2.06853 2.67395 2.06850 2.06967 2.06966 1.74975 2.01811 1.76211 2.12034 1.89001 1.88762 2.01481 1.75066 1.76454 2.12016 1.88737 1.89107 2.05397 2.05625 2.17276 2.05398 2.05634 2.17268 2.04601 2.10843 2.12856 2.04617 2.10825 2.12861 2.04429 2.11338 2.12547 2.04410 2.11421 2.12483 2.09781 2.08555 2.09983 2.09775 2.08556 2.09988 2.09923 2.08439 2.09953 2.09946 2.08413 2.09958 2.10612 2.08836 2.08870 2.10607 2.08829 2.08882 2.96183 -1.01070 0.93025 0.64943 2.96009 -1.38215 -1.38242 0.92824 2.86919 1.82130 -1.29975 -2.63326 0.52886 -0.30475 2.85738 1.83116 -1.29067 -0.29226 2.86909 -2.62116 0.54020 -3.13900 0.02320 -0.01944 -3.14043 3.13697 -0.01544 0.01744 -3.13497 -3.13958 0.02114 -0.01919 3.14152 3.13680 -0.01530 0.01644 -3.13566 0.01229 -3.13036 3.13302 -0.00963 0.01284 -3.13029 3.13508 -0.00806 -0.00829 3.14109 -3.13899 0.01039 -0.00735 -3.14156 -3.13837 0.01061 -0.00448 3.13562 3.13818 -0.00491 -0.00506 3.13535 3.13808 -0.00469 0.00241 -3.13769 3.13614 -0.00395 0.00222 -3.13819 3.13636 -0.00405 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000394 0.000084 0.000417 0.000103 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.151490e-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 R29 1 1 1 1 2 2 2 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 2 3 4 7 5 6 8 9 11 10 12 13 19 14 20 15 21 16 22 17 23 18 24 17 25 18 26 27 28 2.8086 1.6458 1.6427 1.8875 1.6424 1.6459 1.8875 1.4052 1.4058 1.4053 1.4059 1.4137 1.0946 1.4137 1.0946 1.4141 1.0937 1.414 1.0936 1.4153 1.0947 1.4153 1.0947 1.4149 1.0946 1.415 1.0946 1.0952 1.0952 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-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 = -0.0001|-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 = 0.0001|-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 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 2 2 2 3 3 4 1 1 1 5 5 6 1 1 9 2 2 10 7 7 13 8 8 14 7 7 15 8 8 16 9 9 17 10 10 18 11 11 17 12 12 18 13 13 15 14 14 16 1 1 1 1 1 1 2 2 2 2 2 2 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 3 4 7 4 7 7 5 6 8 6 8 8 9 11 11 10 12 12 13 19 19 14 20 20 15 21 21 16 22 22 17 23 23 18 24 24 17 25 25 18 26 26 15 27 27 16 28 28 100.2536 115.6284 100.9619 121.4865 108.29 108.1528 115.4402 100.3051 101.1006 121.4765 108.138 108.3503 117.6837 117.8143 124.4905 117.6841 117.8195 124.4857 117.2275 120.804 121.9575 117.2365 120.7935 121.9606 117.1289 121.0876 121.7805 117.1184 121.1352 121.7436 120.1954 119.4931 120.3115 120.1923 119.4936 120.3141 120.2772 119.4269 120.2944 120.2899 119.4118 120.297 120.672 119.6543 119.6736 120.6692 119.6502 119.6806 -DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 3 3 3 4 4 4 7 7 7 2 2 3 3 4 4 1 1 5 5 6 6 1 1 11 11 1 1 9 9 2 2 12 12 2 2 10 10 7 7 19 19 8 8 20 20 7 7 21 21 8 8 22 22 9 9 23 23 10 10 24 24 11 11 25 25 12 12 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 2 2 2 2 2 2 2 2 2 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 5 6 8 5 6 8 5 6 8 9 11 9 11 9 11 10 12 10 12 10 12 13 19 13 19 15 21 15 21 14 20 14 20 16 22 16 22 17 23 17 23 18 24 18 24 17 25 17 25 18 26 18 26 15 27 15 27 16 28 16 28 13 27 13 27 14 28 14 169.7052 -57.9036 53.3049 37.2146 169.6057 -79.1857 -79.2017 53.1895 164.398 104.35 -74.4732 -150.8776 30.2992 -17.4633 163.7135 104.9211 -73.9471 -16.7419 164.3899 -150.1781 30.9537 -179.8507 1.3303 -1.1135 -179.9326 179.7345 -0.886 0.9989 -179.6217 -179.8845 1.2108 -1.0989 179.9964 179.7252 -0.8774 0.9412 -179.6614 0.7037 -179.3564 179.5082 -0.5519 0.7356 -179.3524 179.6266 -0.4614 -0.4753 179.9709 -179.8502 0.5961 -0.421 -179.9977 -179.8145 0.6088 -0.2564 179.6579 179.8042 -0.2815 -0.2901 179.6422 179.7987 -0.2691 0.1382 -179.7761 179.688 -0.2262 0.1271 -179.8051 179.7001 -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 = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 272.2559999999998 AuxInfo=1/0/N:17,18,13,15,14,16,9,11,10,12,7,8,3,4,5,6,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14,15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1,15.1,16.1/rA:28SSO1O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;s1;s2;s2;s1;s2;s7;s8;s7;s8;s9;s10;s11;s12;s13s15;s14s16;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.058785 0.000000 1.455236 2.824538 0.000000 1.455449 2.818407 2.521875 0.000000 2.819857 1.449704 3.165324 3.244045 0.000000 2.837256 1.449591 3.994466 3.193903 2.521872 0.000000 1.746002 3.074845 2.602074 2.612811 4.267464 3.323938 0.000000 3.072856 1.764022 3.303245 4.274390 2.612730 2.602185 3.518720 0.000000 2.725806 3.834271 3.852844 2.971525 5.074756 3.558406 1.394894 4.500326 0.000000 3.816659 2.725827 3.516674 5.058755 2.952185 3.838204 4.484637 1.385995 5.643161 0.000000 2.725876 3.834203 2.956794 3.861892 5.019217 4.261021 1.395044 3.630791 2.416115 4.374170 0.000000 3.816558 2.725834 4.237343 5.014450 3.849300 2.940730 3.625484 1.386087 4.378987 2.416115 3.507227 0.000000 4.023984 5.019319 4.988940 4.349573 6.346206 4.624040 2.416071 5.378221 1.394831 6.526856 2.789928 4.935928 0.000000 4.998119 4.023975 4.580995 6.329008 4.330568 4.972592 5.359541 2.400439 6.521743 1.394858 4.922446 2.789815 7.200561 0.000000 4.024034 5.019333 4.334513 5.000273 6.301960 5.184228 2.416085 4.675040 2.789694 5.467117 1.394939 4.182034 2.416005 5.791990 0.000000 4.998085 4.023914 5.154970 6.293685 4.985385 4.317709 4.664590 2.400387 5.464939 2.789644 4.171285 1.394850 5.797818 2.415851 4.598908 0.000000 4.535837 5.517234 5.182799 5.196618 6.874258 5.337499 2.789834 5.452284 2.415874 6.451566 2.416176 4.849843 1.394784 6.881581 1.394965 5.409049 0.000000 5.494403 4.535740 5.299920 6.860482 5.179023 5.165445 5.435886 2.771717 6.445499 2.415850 4.833726 2.416053 6.881659 1.394687 5.401786 1.394875 6.416835 0.000000 2.890197 3.866465 4.206977 2.620301 4.971021 3.376565 2.167010 4.894794 1.086320 6.082250 3.408520 4.909520 2.141252 7.100464 3.875824 6.126024 3.391973 7.119320 0.000000 3.850430 2.887828 3.330861 4.949871 2.598615 4.192686 4.876278 2.163837 6.080555 1.085646 4.905146 3.407091 7.102827 2.142112 6.126907 3.875132 7.122768 3.392198 6.417640 0.000000 2.891991 3.869130 2.606596 4.213724 4.871767 4.609742 2.168200 3.367149 3.409179 3.779543 1.086374 3.439595 3.876096 4.208394 2.140541 3.906129 3.391766 4.265932 4.321031 4.256610 0.000000 3.852546 2.889104 4.593392 4.870764 4.202610 2.590885 3.368491 2.164755 3.788723 3.407657 3.445375 1.085767 4.229148 3.875415 3.924596 2.141554 4.290711 3.392098 4.262988 4.317443 3.708356 0.000000 4.879917 5.786305 5.948710 4.968969 7.095721 5.180589 3.400268 6.265243 2.154144 7.478937 3.875905 5.766824 1.085978 8.172875 3.400039 6.642379 2.153789 7.803276 2.461212 8.057594 4.962052 4.942105 0.000000 5.765336 4.880017 5.134779 7.075694 4.949739 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 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4.427697 3.800733 0.000000 3.673225 1.887521 3.804569 4.435005 2.861894 2.868435 5.093487 0.000000 2.828725 4.506046 4.090415 3.097528 4.817460 4.850798 1.405220 6.030744 0.000000 4.517119 2.828817 4.862780 4.835919 3.094780 4.088666 6.036270 1.405274 6.771098 0.000000 2.831077 4.096917 3.161603 4.128288 5.072932 3.628398 1.405791 5.517632 2.487601 6.663890 0.000000 4.093955 2.831313 3.625092 5.071428 4.129572 3.166976 5.513933 1.405938 6.656355 2.487725 5.682166 0.000000 4.141813 5.561881 5.226752 4.497910 5.785026 5.620814 2.406461 7.220587 1.413715 8.019604 2.849881 7.806601 0.000000 5.572929 4.141941 5.634128 5.803127 4.495776 5.225869 7.226799 2.406598 8.021425 1.413687 7.814055 2.850094 9.308550 0.000000 4.143079 5.238239 4.545460 5.253055 5.995276 4.618386 2.405983 6.801813 2.848173 7.929325 1.414065 7.003488 2.459346 9.131706 0.000000 5.237707 4.143173 4.618991 5.996120 5.253746 4.549798 6.800205 2.405951 7.924493 2.848003 7.004447 1.414040 9.126641 2.459304 8.349067 0.000000 4.656094 5.867927 5.407536 5.399149 6.304391 5.518364 2.768654 7.549713 2.452449 8.527288 2.453393 7.952523 1.415348 9.800331 1.414927 9.309462 0.000000 5.873794 4.656245 5.526779 6.314188 5.398538 5.409234 7.552650 2.768757 8.526673 2.452341 7.957069 2.453565 9.798656 1.415296 9.312346 1.414970 10.144488 0.000000 2.935346 4.658330 4.389695 2.612449 4.745560 5.340428 2.178998 6.048742 1.094559 6.581210 3.468807 6.814347 2.198794 7.806658 3.942365 8.000326 3.456505 8.435969 0.000000 4.672150 2.935226 5.354161 4.769449 2.607537 4.385856 6.056084 2.178947 6.582378 1.094573 6.823441 3.468891 7.805427 2.198811 8.006324 3.942216 8.437323 3.456444 6.277685 0.000000 2.943942 3.940532 2.741259 4.462053 5.188608 3.216717 2.181759 5.120530 3.469898 6.387709 1.093662 5.040314 3.943294 7.430993 2.196513 6.323324 3.455149 7.399955 4.357350 6.713680 0.000000 3.931375 2.945090 3.203568 5.179842 4.465273 2.751213 5.112732 2.182332 6.377015 3.470300 5.036900 1.093588 7.421180 3.943448 6.320006 2.196043 7.393329 3.454975 6.701392 4.357836 4.258896 0.000000 5.001403 6.382058 6.190008 5.080907 6.388050 6.558798 3.404014 8.052605 2.172740 8.737934 3.944575 8.736088 1.094706 10.043902 3.450870 10.041158 2.183013 10.628715 2.532131 8.416511 5.037995 8.416650 0.000000 6.396155 5.001481 6.575331 6.411276 5.077875 6.187867 8.061297 3.404138 8.742470 2.172727 8.745294 3.944797 10.046128 1.094715 10.047760 3.450872 10.632139 2.183002 8.420956 2.532166 8.427822 5.038157 10.711125 0.000000 5.003244 5.873392 5.151735 6.233881 6.717864 4.979623 3.403385 7.375896 3.942763 8.587816 2.172264 7.431417 3.450733 9.749660 1.094616 8.759714 2.182377 9.822090 5.036970 8.740884 2.527989 6.634834 4.354722 10.711197 0.000000 5.869400 5.003281 4.975835 6.713744 6.235168 5.157519 7.372050 3.403292 8.581598 3.942580 7.430010 2.172068 9.743631 3.450701 8.757979 1.094605 9.818056 2.182433 8.733579 5.036807 6.635181 2.527069 10.704016 4.354754 9.069861 0.000000 5.751315 6.852733 6.464368 6.455445 7.207454 6.404552 3.863878 8.574179 3.441571 9.555090 3.442419 8.970312 2.176379 10.845040 2.176208 10.338764 1.095224 11.193250 4.362014 9.437975 4.359971 8.377160 2.509740 11.674228 2.509310 10.828673 0.000000 6.859002 5.751461 6.413775 7.217627 6.454781 6.466116 8.577772 3.863976 9.555683 3.441443 8.975024 3.442583 10.844541 2.176283 10.341953 2.176318 11.194012 1.095219 9.438123 4.361933 8.383432 4.359682 11.672221 2.509665 10.832727 2.509503 12.247531 0.000000 0.7511716 0.1852355 0.1823269 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= 212 212 212 212 212 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 9316 NPrTT= 46766 LenC2= 7981 LenP2D= 24604. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.12D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 202 202 202 202 202 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1557.74051772846 -1557.42273654481 0.317781183649 -1558.42328248804 -1.000545943231 -1558.50625167791 -0.082969189868 -1558.66011484715 -0.153863169248 -1558.69401140781 -0.033896560653 -1558.69769133331 -0.003679925507 -1558.69856087244 -0.000869539123 -1558.69857440437 -0.000013531936 -1558.69857944789 -0.000005043513 -1558.69855432966 0.000025118222 -1558.69855453164 -0.000000201976 -1558.69855488288 -0.000000351241 -1558.69855533600 -0.000000453118 -1558.69855542458 -0.000000088585 -1558.69855543096 -0.000000006374 -1558.69855543160 -0.000000000637 -1558.69855543170 -0.000000000102 -1558.69855543179 -0.000000000092 -1558.69855543171 0.000000000080 -1558.69855543 20 1.556501645117e+03 -7.057365571900e+03 2.249032193308e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904980. IVT= 161166 IEndB= 161166 NGot= 402653184 MDV= 127857253 LenX= 127857253 LenY= 127810156 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.59694919e-02 3.80790096e+00 -1.63933426e-02 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 16 16 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.065986240 0.080884457 -0.009336999 0.065733379 0.092558344 0.015217632 0.077464289 0.016282208 0.163835306 -0.096232944 -0.142634168 -0.046704668 0.101793516 -0.147936921 0.050497265 -0.078960438 0.014771117 -0.172835727 -0.022634276 0.040957678 -0.014084754 0.012092918 0.026179649 0.011330085 -0.004308596 -0.013545224 -0.010712540 0.009445254 -0.010713037 0.014190811 0.012996642 0.003583399 0.010604668 -0.012202197 0.009697883 -0.012213729 -0.007058418 -0.000518935 -0.005020383 0.008294467 -0.000245833 0.006055113 0.001244534 0.007117841 0.004805241 -0.001375489 0.008632860 -0.005476309 -0.006060095 0.009571788 -0.002123673 0.005977265 0.009735975 0.002133218 0.000777722 -0.007169526 -0.001028235 -0.000938638 -0.007451094 0.001025592 0.004740892 -0.003337251 0.004680804 -0.004762200 -0.003590897 -0.004835692 -0.004071082 -0.001144724 -0.003969974 0.004057159 -0.000904673 0.003944714 0.001816128 0.004274874 0.003492133 -0.001724058 0.004380901 -0.003465437 -0.003456339 0.005286780 -0.001177949 0.003336845 0.005276528 0.001173487 0.172835727 0.044447422 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1558.89551930719 -1558.89551975166 -0.000000444473 -1558.89536645932 0.000153292347 -1558.89535333947 0.000013119846 -1558.89536670856 -0.000013369088 -1558.89536506344 0.000001645115 -1558.89536587845 -0.000000815008 -1558.89536726507 -0.000001386615 -1558.89536726934 -0.000000004268 -1558.89536726911 0.000000000225 -1558.89536726975 -0.000000000639 -1558.89536726979 -0.000000000045 -1558.89536726976 0.000000000031 -1558.89536727 13 1.553133130766e+03 -6.709690399533e+03 2.078798154048e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904980. IVT= 161166 IEndB= 161166 NGot= 402653184 MDV= 127857253 LenX= 127857253 LenY= 127810156 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= 23436 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 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 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 V V V V V V V V V V V V V V V V V V V V -88.275819 -88.275791 -18.793362 -18.793326 -18.791827 -18.791729 -9.976618 -9.976518 -9.947380 -9.947341 -9.947231 -9.947143 -9.941406 -9.941349 -9.940821 -9.940764 -9.940507 -9.940453 -7.870157 -7.870112 -5.891080 -5.891046 -5.888687 -5.888654 -5.884602 -5.884570 -0.975671 -0.970787 -0.894470 -0.893158 -0.817543 -0.817323 -0.728507 -0.727233 -0.713156 -0.713081 -0.649896 -0.637446 -0.583421 -0.583381 -0.560835 -0.555756 -0.501448 -0.499018 -0.452030 -0.446677 -0.443514 -0.442509 -0.434509 -0.421568 -0.420413 -0.412126 -0.411865 -0.406365 -0.403044 -0.382827 -0.358642 -0.351974 -0.350501 -0.349792 -0.339642 -0.339550 -0.272410 -0.270848 -0.269539 -0.264778 -0.264611 -0.261969 -0.260579 -0.260436 -0.256118 -0.255604 -0.226928 -0.190511 -0.095874 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1.408838 1.425525 1.443353 1.466077 1.485188 5.034375 5.035955 5.068033 5.077730 5.143755 5.147810 7.203539 7.398403 22.237133 22.250299 22.494264 22.496677 22.518558 22.521824 22.599135 22.599976 22.634966 22.638890 22.736044 22.736964 41.349827 41.398721 41.399702 41.409036 191.420977 191.639567 121.097409 121.097436 29.119163 29.119197 29.119378 29.119373 15.953845 15.953845 15.954641 15.954703 15.955137 15.955074 15.956121 15.956125 15.956047 15.956044 15.956111 15.956115 18.402386 18.402265 17.463554 17.463739 17.469588 17.469636 17.476370 17.476444 2.610983 2.659026 2.864537 2.882889 1.541151 1.547614 1.860722 1.806330 1.630111 1.630497 2.493279 2.493803 1.493491 1.494078 1.767958 1.887040 1.231475 1.377509 1.588429 1.770936 1.562534 1.493922 1.966666 1.379930 1.411554 1.442571 1.314301 2.218629 2.404219 1.664006 1.059991 1.482281 1.497734 1.513539 1.373412 1.375541 1.878571 2.051817 1.658433 1.854831 2.257694 1.683596 1.852661 1.221669 2.363940 1.760616 2.430301 2.861759 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4.386597 4.681287 4.282911 3.061018 3.818113 13.865185 13.859751 13.860143 13.856858 13.824343 13.897969 29.671592 29.722355 57.408843 57.407469 57.407904 57.407377 57.406006 57.405893 57.394622 57.394408 57.394482 57.394961 57.382221 57.382230 105.861497 105.856060 105.855130 105.853633 495.144565 495.385321 1.553133130766D+03 PT14290.900S 2017-07-12T08:37:16.000+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 25 26 27 28 S S O O O O C C C C C C C C C C C C H H H H H H H H H H 0.873459 0.880792 -0.517427 -0.500186 -0.499048 -0.517746 -0.123868 -0.120663 -0.219209 -0.220140 -0.215651 -0.219761 -0.201749 -0.204230 -0.209541 -0.211574 -0.219941 -0.221905 0.292026 0.294278 0.290991 0.292265 0.251712 0.251328 0.249365 0.248832 0.249078 0.248513 0.00000 -18.79173 -9.97662 -9.97652 -9.94738 -9.94734 -9.94723 -9.94714 -9.94141 -9.94135 -9.94082 -9.94076 -9.94051 -9.94045 -7.87016 -7.87011 -5.89108 -5.89105 -5.88869 -5.88865 -5.88460 -5.88457 -0.97567 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103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|28 H 1S|2S 0.74111 1.22725 0.97889 1.00500 1.15269 0.63838 1.79821 1.79402 1.79843 0.20996 0.20851 0.20988 0.70584 0.67451 0.70689 0.56830 0.22185 0.51631 0.74111 1.22725 0.97888 1.00500 1.15269 0.63836 1.79818 1.79403 1.79845 0.20995 0.20851 0.20988 0.70555 0.67462 0.70710 0.56662 0.22311 0.51705 1.13291 0.85888 0.98565 1.01510 1.18717 0.91266 1.13587 0.48025 0.33847 0.45563 1.13291 0.85885 0.98778 1.01310 1.21310 0.92622 1.09492 0.49079 0.34560 0.43283 1.13291 0.85885 0.98773 1.01307 1.21313 0.92527 1.09614 0.49073 0.34513 0.43352 1.13291 0.85888 0.98573 1.01510 1.18534 0.91563 1.13437 0.47915 0.34005 0.45478 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0.50652 0.20639 0.50657 0.20626 0.51331 0.24102 0.51330 0.24099 0.51319 0.24091 0.51319 0.24088 0.51391 0.24488 0.51391 0.24486 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 28 S S O O O O C C C C C C C C C C C C H H H H H H H H H H 0.843987 0.843630 -0.502578 -0.496105 -0.496485 -0.501947 -0.112054 -0.111729 -0.231093 -0.231397 -0.203240 -0.203243 -0.196454 -0.196462 -0.200504 -0.200552 -0.211401 -0.211424 0.289440 0.289711 0.287088 0.287175 0.245672 0.245704 0.245898 0.245923 0.241208 0.241229 0.00000 3.06700558e-03 4.27430252e-01 -5.00721121e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0078 1.0864 -0.0127 1.0865 -70.5208 -115.4843 -139.0632 0.2169 9.9229 0.1341 37.8354 -7.1282 -30.7071 0.2169 9.9229 0.1341 1.5423 -119.6883 -0.5564 0.3427 -34.6376 -0.7091 0.6362 -46.4470 0.1189 17.6957 -5206.1844 -937.4594 -1026.4005 -11.2502 306.6885 -11.7805 -0.0229 -45.5394 -1.1212 -1061.3139 -1288.5157 -379.7420 2.1023 36.1439 -4.5378 0 -1558.8953673 2.591E-9 1.004E-4 28.1296619,-5.2996691,-22.8299927,0.1612848,7.3774631,0.0997208 C01 [X(C12H10O4S2)] 0.003067 0.4274303 -0.0050072 @ 0.000208972 -0.000292891 0.000249094 -0.000278472 -0.000284559 -0.000199492 0.000126082 0.000078614 -0.000098373 -0.000095641 0.000250302 -0.000120939 0.000131393 0.000167281 -0.000009454 -0.000072565 0.000007787 0.000191325 -0.000194601 0.000039666 -0.000137030 0.000251668 0.000144908 0.000092844 -0.000015879 -0.000053819 -0.000004309 -0.000086141 -0.000080212 0.000084811 0.000108857 -0.000020561 -0.000015849 -0.000067805 -0.000133176 0.000001535 0.000005999 0.000010359 0.000076269 -0.000025017 0.000000731 -0.000042425 -0.000055510 -0.000006534 -0.000024472 0.000094043 0.000012181 0.000016950 0.000024714 0.000007841 -0.000009291 -0.000008015 0.000049670 -0.000021493 0.000018617 0.000010997 0.000035515 -0.000005515 0.000031736 -0.000080387 -0.000012166 0.000027346 0.000013314 -0.000058480 0.000021030 -0.000015074 -0.000009775 -0.000005188 0.000001206 0.000004000 -0.000001502 -0.000003454 0.000000368 0.000004202 0.000004271 0.000015089 0.000006829 0.000005372 0.000008983 -0.000003397 0.000001019 -0.000013200 0.000010359 0.000008517 272.2559999999998 AuxInfo=1/0/N:17,13,15,9,11,7,3,4,1;18,14,16,10,12,8,5,6,2/E:2*(2,3)(4,5)(7,8)/CRV:2*1.3,2.3,3.3,4.3,5.3,6.3,7.1,8.1,9.3/rA:28S3S3O1O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;s7;s8;s7;s8;s9;s10;s11;s12;s13s15;s14s16;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000139145 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H10O4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 272.2559999999998 0 1 AuxInfo=1/0/N:17,13,15,9,11,7,3,4,1;18,14,16,10,12,8,5,6,2/E:2*(2,3)(4,5)(7,8)/CRV:2*1.3,2.3,3.3,4.3,5.3,6.3,7.1,8.1,9.3/rA:28S3S3O1O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;s7;s8;s7;s8;s9;s10;s11;s12;s13s15;s14s16;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16203.inp" -scrdir="/scratch/" chk=000139145-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 000139145 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 32 32 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000305 0.000095 0.068728 0.032593 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.483465e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1518.8637001134 216 496 216 73 73 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 28 28 28 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 0 272.2559999999998 AuxInfo=1/0/N:17,13,15,9,11,7,3,4,1;18,14,16,10,12,8,5,6,2/E:2*(2,3)(4,5)(7,8)/CRV:2*1.3,2.3,3.3,4.3,5.3,6.3,7.1,8.1,9.3/rA:28S3S3O1O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;s7;s8;s7;s8;s9;s10;s11;s12;s13s15;s14s16;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.808643 0.000000 1.645752 3.498937 0.000000 1.642704 3.818137 2.868974 0.000000 3.814338 1.642417 4.903382 4.329281 0.000000 3.500206 1.645916 3.740471 4.906901 2.868729 0.000000 1.887474 3.669763 2.867183 2.862344 4.427697 3.800733 0.000000 3.673225 1.887521 3.804569 4.435005 2.861894 2.868435 5.093488 0.000000 2.828725 4.506047 4.090416 3.097529 4.817461 4.850798 1.405221 6.030744 0.000000 4.517118 2.828816 4.862780 4.835919 3.094779 4.088666 6.036269 1.405273 6.771098 0.000000 2.831077 4.096918 3.161603 4.128289 5.072932 3.628397 1.405790 5.517633 2.487601 6.663890 0.000000 4.093955 2.831313 3.625092 5.071428 4.129572 3.166977 5.513933 1.405938 6.656356 2.487725 5.682166 0.000000 4.141813 5.561881 5.226753 4.497910 5.785025 5.620814 2.406461 7.220587 1.413715 8.019603 2.849881 7.806601 0.000000 5.572929 4.141941 5.634128 5.803127 4.495776 5.225869 7.226799 2.406598 8.021426 1.413688 7.814056 2.850094 9.308550 0.000000 4.143078 5.238239 4.545460 5.253056 5.995276 4.618385 2.405982 6.801814 2.848173 7.929325 1.414065 7.003488 2.459346 9.131706 0.000000 5.237708 4.143173 4.618991 5.996121 5.253746 4.549798 6.800204 2.405951 7.924494 2.848003 7.004447 1.414040 9.126642 2.459305 8.349067 0.000000 4.656093 5.867927 5.407536 5.399149 6.304391 5.518363 2.768654 7.549713 2.452449 8.527287 2.453392 7.952523 1.415348 9.800330 1.414926 9.309462 0.000000 5.873795 4.656245 5.526779 6.314189 5.398538 5.409235 7.552650 2.768757 8.526674 2.452342 7.957070 2.453565 9.798656 1.415296 9.312347 1.414971 10.144488 0.000000 2.935345 4.658330 4.389695 2.612449 4.745560 5.340428 2.178999 6.048742 1.094559 6.581210 3.468807 6.814347 2.198794 7.806658 3.942365 8.000327 3.456505 8.435969 0.000000 4.672150 2.935226 5.354162 4.769449 2.607537 4.385856 6.056085 2.178947 6.582379 1.094573 6.823441 3.468892 7.805427 2.198811 8.006325 3.942217 8.437324 3.456444 6.277685 0.000000 2.943942 3.940532 2.741259 4.462053 5.188607 3.216717 2.181759 5.120531 3.469898 6.387708 1.093662 5.040314 3.943294 7.430994 2.196513 6.323324 3.455148 7.399956 4.357350 6.713680 0.000000 3.931375 2.945090 3.203568 5.179842 4.465272 2.751214 5.112732 2.182332 6.377016 3.470299 5.036900 1.093588 7.421180 3.943448 6.320006 2.196043 7.393329 3.454976 6.701392 4.357836 4.258896 0.000000 5.001402 6.382059 6.190009 5.080907 6.388050 6.558797 3.404014 8.052605 2.172739 8.737933 3.944575 8.736088 1.094706 10.043902 3.450870 10.041158 2.183014 10.628716 2.532131 8.416511 5.037995 8.416650 0.000000 6.396154 5.001480 6.575331 6.411275 5.077874 6.187867 8.061297 3.404137 8.742470 2.172727 8.745293 3.944797 10.046128 1.094714 10.047759 3.450871 10.632139 2.183001 8.420955 2.532166 8.427821 5.038156 10.711124 0.000000 5.003244 5.873393 5.151735 6.233881 6.717864 4.979622 3.403385 7.375897 3.942763 8.587816 2.172263 7.431417 3.450733 9.749660 1.094616 8.759714 2.182376 9.822091 5.036970 8.740884 2.527989 6.634834 4.354721 10.711197 0.000000 5.869400 5.003280 4.975835 6.713744 6.235167 5.157519 7.372049 3.403291 8.581598 3.942580 7.430010 2.172067 9.743631 3.450700 8.757979 1.094604 9.818055 2.182434 8.733579 5.036807 6.635181 2.527069 10.704016 4.354753 9.069861 0.000000 5.751314 6.852733 6.464368 6.455445 7.207454 6.404551 3.863878 8.574180 3.441571 9.555089 3.442418 8.970312 2.176378 10.845040 2.176207 10.338764 1.095224 11.193250 4.362015 9.437975 4.359971 8.377160 2.509740 11.674227 2.509309 10.828672 0.000000 6.859002 5.751460 6.413775 7.217626 6.454780 6.466116 8.577771 3.863975 9.555683 3.441443 8.975024 3.442583 10.844540 2.176283 10.341953 2.176317 11.194011 1.095218 9.438123 4.361933 8.383432 4.359681 11.672221 2.509665 10.832727 2.509503 12.247530 0.000000 C12H10O4S2 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 0 272.2559999999998 AuxInfo=1/0/N:17,13,15,9,11,7,3,4,1;18,14,16,10,12,8,5,6,2/E:2*(2,3)(4,5)(7,8)/CRV:2*1.3,2.3,3.3,4.3,5.3,6.3,7.1,8.1,9.3/rA:28S3S3O1O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;s7;s8;s7;s8;s9;s10;s11;s12;s13s15;s14s16;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7511716 0.1852355 0.1823269 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= 9316 NPrTT= 46766 LenC2= 7981 LenP2D= 24604. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.12D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 202 202 202 202 202 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1557.92348472493 -1558.18554452746 -0.262059802531 -1557.57952711325 0.606017414209 -1557.31003977105 0.269487342194 -1557.30980762028 0.000232150775 -1558.04713607608 -0.737328455796 -1558.27268116295 -0.225545086870 -1558.66847571821 -0.395794555263 -1556.48662927373 2.181846444476 -1558.48912043417 -2.002491160438 -1558.23726612566 0.251854308513 -1558.79462787955 -0.557361753895 -1557.81802498122 0.976602898336 -1558.73018672275 -0.912161741529 -1558.66289769590 0.067289026842 -1558.88911123254 -0.226213536632 -1558.89416232323 -0.005051090695 -1558.89530229574 -0.001139972509 -1558.89534596603 -0.000043670291 -1558.89537086180 -0.000024895772 -1558.89537948277 -0.000008620971 -1558.89537968067 -0.000000197898 -1558.89537972559 -0.000000044919 -1558.89537972767 -0.000000002080 -1558.89537973162 -0.000000003950 -1558.89537973210 -0.000000000473 -1558.89537973215 -0.000000000052 -1558.89537973217 -0.000000000028 -1558.89537973 28 1.553133052361e+03 -6.709690125273e+03 2.078797993066e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905332. IVT= 161518 IEndB= 161518 NGot= 939524096 MDV= 664727813 LenX= 664727813 LenY= 664680716 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= 23436 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279752396. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.20D-14 1.15D-09 XBig12= 2.36D+03 4.18D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.20D-14 1.15D-09 XBig12= 1.42D+03 9.34D+00. 84 vectors produced by pass 2 Test12= 1.20D-14 1.15D-09 XBig12= 1.42D+01 1.01D+00. 84 vectors produced by pass 3 Test12= 1.20D-14 1.15D-09 XBig12= 1.33D-02 1.20D-02. 73 vectors produced by pass 4 Test12= 1.20D-14 1.15D-09 XBig12= 1.82D-06 1.68D-04. 16 vectors produced by pass 5 Test12= 1.20D-14 1.15D-09 XBig12= 1.89D-10 1.19D-06. 3 vectors produced by pass 6 Test12= 1.20D-14 1.15D-09 XBig12= 6.73D-14 2.72D-08. InvSVY: IOpt=1 It= 1 EMax= 6.39D-14 Solved reduced A of dimension 428 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 333.508 -0.882 152.541 -0.120 -1.965 183.515 699.041 308.9681037 .793 16.898 21.439 646.463 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1785.900S 2017-07-12T08:45:04.000+02:00 -88.27583 -88.27578 -18.79336 -18.79333 -18.79184 -18.79173 -9.97662 -9.97652 -9.94738 -9.94734 -9.94723 -9.94714 -9.94141 -9.94135 -9.94082 -9.94076 -9.94051 -9.94045 -7.87016 -7.87011 -5.89109 -5.89104 -5.88870 -5.88865 -5.88461 -5.88457 -0.97567 -0.97079 -0.89447 -0.89316 -0.81755 -0.81732 -0.72851 -0.72723 -0.71316 -0.71308 -0.64990 -0.63745 -0.58342 -0.58338 -0.56084 -0.55576 -0.50145 -0.49902 -0.45203 -0.44668 -0.44351 -0.44251 -0.43451 -0.42157 -0.42041 -0.41213 -0.41187 -0.40637 -0.40305 -0.38283 -0.35864 -0.35197 -0.35050 -0.34979 -0.33964 -0.33955 -0.27241 -0.27085 -0.26954 -0.26478 -0.26461 -0.26197 -0.26058 -0.26044 -0.25612 -0.25561 -0.22693 -0.19051 -0.09587 -0.09228 -0.07123 -0.07109 -0.05360 -0.04729 -0.02650 -0.02178 -0.00799 0.01445 0.06746 0.06798 0.09311 0.09379 0.11019 0.11025 0.12067 0.12146 0.13201 0.13832 0.13852 0.14236 0.18071 0.19496 0.19573 0.19799 0.23400 0.23479 0.24686 0.24777 0.24880 0.25123 0.29012 0.29717 0.29859 0.30343 0.30446 0.30933 0.31841 0.32805 0.32881 0.33377 0.34867 0.35220 0.35535 0.35944 0.36160 0.36532 0.37856 0.38073 0.38226 0.38401 0.39463 0.39783 0.42287 0.43110 0.43277 0.43592 0.44264 0.44731 0.47463 0.47656 0.48777 0.54830 0.54847 0.56166 0.56344 0.57468 0.57724 0.58549 0.59362 0.60925 0.61943 0.62352 0.63922 0.64587 0.66349 0.66773 0.67016 0.67964 0.69393 0.70197 0.71248 0.75957 0.76215 0.77095 0.78097 0.82113 0.83645 0.85868 0.86416 0.87939 0.90123 0.91258 0.92613 0.93319 0.95690 0.97287 0.97348 1.00221 1.00687 1.01386 1.09539 1.09940 1.13397 1.13973 1.21558 1.23163 1.28125 1.28246 1.29886 1.40884 1.42553 1.44335 1.46608 1.48519 5.03438 5.03595 5.06804 5.07773 5.14375 5.14781 7.20354 7.39840 22.23713 22.25030 22.49426 22.49668 22.51856 22.52182 22.59913 22.59998 22.63497 22.63889 22.73604 22.73696 41.34982 41.39871 41.39970 41.40903 191.42098 191.63956 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 28 S S O O O O C C C C C C C C C C C C H H H H H H H H H H 0.844086 0.843502 -0.502591 -0.496104 -0.496473 -0.501908 -0.112033 -0.111721 -0.231071 -0.231361 -0.203367 -0.203224 -0.196456 -0.196450 -0.200471 -0.200573 -0.211420 -0.211428 0.289425 0.289706 0.287118 0.287180 0.245675 0.245699 0.245879 0.245927 0.241221 0.241232 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 17 18 S S O O O O C C C C C C C C C C C C 0.844086 0.843502 -0.502591 -0.496104 -0.496473 -0.501908 -0.112033 -0.111721 0.058355 0.058345 0.083750 0.083956 0.049219 0.049250 0.045408 0.045354 0.029801 0.029804 0.00000 5.24016074e-03 -1.85691948e-02 4.27024790e-01 3.33507784e+02 -8.82010312e-01 1.52540532e+02 -1.20248300e-01 -1.96456778e+00 1.83515357e+02 -10.3793 -8.2965 -0.0015 0.0006 0.0014 1.8410 6.6320 16.3458 20.9001 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 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|A|A|A -6.6806 14.6225 20.1906 35.1355 45.1388 74.4916 112.6835 129.0986 138.4688 141.7836 147.4578 162.7345 239.6576 239.6824 315.4812 319.3915 332.0281 369.3734 383.7842 401.1760 401.3568 408.5783 478.2841 494.2113 598.6743 598.8345 649.6253 650.7738 684.0063 684.3247 755.3529 755.9925 771.9588 783.7925 839.9597 840.6119 894.2854 896.5174 931.2400 931.6850 970.6247 971.9516 982.1586 982.4211 1004.3361 1004.4899 1005.7393 1005.8572 1040.4442 1041.0892 1078.4968 1078.9095 1174.2988 1174.4846 1180.3827 1181.9966 1305.8116 1306.1407 1383.0802 1383.3009 1435.8279 1436.0227 1448.6324 1449.0683 1569.8735 1570.4733 1596.7634 1596.9599 3141.3713 3141.4334 3152.8968 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0.8583 0.9187 0.9233 1.2981 1.2980 9.6728 9.7552 2.7305 2.7325 2.4604 2.4618 8.3832 8.3563 10.2486 10.2458 6.3148 6.3153 6.3784 6.3796 6.4434 6.4434 6.5069 6.5072 6.5595 6.5599 1.4593 3.0562 3.5981 0.0372 0.0380 1.6857 0.0067 0.1902 8.1745 2.1183 9.1218 0.0074 15.0989 13.6876 129.1725 1.0997 33.2339 0.0733 110.4144 0.2534 0.0780 0.7890 132.7216 4.0369 0.0988 0.0672 1.0492 0.1169 35.3663 8.3957 73.8991 13.6969 150.9637 0.4028 0.6421 0.1298 13.4752 58.9100 0.9447 0.8244 19.9718 0.3089 0.1908 0.1136 0.4421 0.0212 3.1679 0.0326 40.5012 6.5630 2.6083 13.1552 1.2741 0.4317 32.9150 0.0598 1.4270 6.9773 6.4885 8.2907 17.6332 15.5872 24.7486 4.6294 6.2221 0.4078 0.2873 1.4016 1.4431 1.1846 8.3330 11.3880 2.2380 2.4515 15.7168 0.9333 42.9354 3.6091 16 16 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.01 -0.01 0.09 0.00 -0.02 0.10 -0.11 -0.05 0.10 0.08 0.03 0.07 -0.10 -0.06 0.07 0.09 0.00 0.12 -0.02 0.00 -0.01 0.02 0.00 0.00 0.07 0.09 -0.07 -0.08 -0.08 -0.08 -0.12 -0.08 -0.01 0.13 0.09 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