Gaussian 09 GINC-KIMIK2076 CBGUSER 000192342 EM64L-G09RevD.01 19-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 250.27519999999987 0 1 AuxInfo=1/0/N:17,15,16,14,13,11,12,10,9,5,8,7,6,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.1,17.3/rA:28S3SO1NCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1;s1s2;s4;s1;s2s6;s5;s6;s7;s8;s8;s9;s10s13;s11;s12;s15s16;s5;s5;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15334.inp" -scrdir="/scratch/" chk=000192342.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000192342 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 14.0030740 12.0000000 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 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R30 1 1 1 2 2 4 5 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 3 4 6 4 7 5 8 18 19 7 9 10 11 12 13 20 14 21 15 22 16 23 14 24 25 17 26 17 27 28 1.4719 1.7724 1.7843 1.7534 1.7569 1.4773 1.5112 1.1209 1.1181 1.3965 1.3897 1.3923 1.4023 1.4024 1.4022 1.091 1.4015 1.0882 1.3969 1.0971 1.398 1.0884 1.4005 1.0886 1.0905 1.3988 1.0886 1.3983 1.088 1.0877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A49 3 3 4 4 1 1 2 4 4 4 8 8 18 1 1 7 2 2 6 5 5 11 6 6 13 7 7 14 8 8 15 8 8 16 9 9 14 10 10 13 11 11 17 12 12 17 15 15 16 1 1 1 2 4 4 4 5 5 5 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 15 15 15 16 16 16 17 17 17 4 6 6 7 2 5 5 8 18 19 18 19 19 7 9 9 6 10 10 11 12 12 13 20 20 14 21 21 15 22 22 16 23 23 14 24 24 13 25 25 17 26 26 17 27 27 16 28 28 110.1335 109.1824 95.749 97.7136 112.0092 117.6853 113.4702 115.034 108.286 107.4233 109.7248 110.5966 105.2929 116.0559 123.4884 120.4267 115.0015 123.4727 121.4996 120.178 120.0961 119.7195 118.8327 120.9963 120.1699 118.0156 121.3976 120.5839 120.0435 119.9377 120.0183 120.0369 120.2363 119.7261 120.3777 119.7696 119.8515 120.8334 119.4685 119.6969 120.1916 119.7544 120.054 120.1547 119.8502 119.9952 119.8537 120.0738 120.0725 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D70 D71 D72 3 3 6 6 3 3 4 4 7 7 4 4 1 1 1 2 2 2 4 4 18 18 19 19 1 1 9 9 1 1 7 7 2 2 6 6 5 5 12 12 5 5 11 11 6 6 20 20 7 7 21 21 8 8 22 22 8 8 23 23 9 9 24 24 11 11 26 26 12 12 27 27 1 1 1 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 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 15 15 15 15 16 16 16 16 4 4 4 4 6 6 6 6 4 4 7 7 5 5 5 5 5 5 8 8 8 8 8 8 7 7 7 7 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 14 14 14 14 17 17 17 17 17 17 17 17 2 5 2 5 7 9 7 9 1 5 6 10 8 18 19 8 18 19 11 12 11 12 11 12 2 10 2 10 13 20 13 20 14 21 14 21 15 22 15 22 16 23 16 23 14 24 14 24 13 25 13 25 17 26 17 26 17 27 17 27 10 25 10 25 16 28 16 28 15 28 15 28 130.981 -3.2219 18.111 -116.0919 -125.6817 56.2731 -12.0215 169.9332 -17.7737 118.433 9.9952 -171.8463 83.1642 -39.9723 -153.2285 -50.402 -173.5385 73.2053 -81.2408 99.6839 41.1252 -137.9501 156.8513 -22.224 1.4915 -176.707 179.6009 1.4024 176.6342 -3.7455 -1.3292 178.2911 -178.6628 1.9585 -0.6202 -179.9989 -179.2187 1.0619 -0.1399 -179.8593 179.2263 -1.0711 0.1468 179.8493 0.5304 -179.8567 -179.0932 0.5197 -0.1889 -179.7744 179.195 -0.3905 0.0743 -179.9205 179.7936 -0.2012 -0.0881 179.8802 -179.7922 0.1761 0.2298 179.8144 -179.3827 0.2019 -0.015 179.9778 179.9797 -0.0274 0.0219 -179.9709 -179.9463 0.0608 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 161 168 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= 8778 NPrTT= 43753 LenC2= 8047 LenP2D= 25859. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 7.39D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00444 0.00727 0.01362 0.01513 0.01600 0.01767 0.01997 0.02066 0.02073 0.02077 0.02093 0.02096 0.02111 0.02112 0.02117 0.02129 0.02135 0.02142 0.02157 0.02220 0.02393 0.02837 0.05159 0.06348 0.09273 0.09813 0.11204 0.11356 0.14030 0.15912 0.15988 0.15997 0.15999 0.16000 0.16001 0.16005 0.16020 0.16065 0.17912 0.20641 0.21670 0.22004 0.22014 0.22136 0.23337 0.23556 0.24484 0.24784 0.24908 0.28432 0.29439 0.29777 0.31713 0.31789 0.32191 0.34054 0.34705 0.34762 0.34977 0.34993 0.35003 0.35022 0.35052 0.35099 0.38333 0.40364 0.41666 0.41900 0.42023 0.45090 0.45381 0.45454 0.45778 0.45921 0.46193 0.46690 0.47955 0.61721 RFO step: Lambda=-2.90747551D-07. 1 2 3 0.00150451 0.00000182 0.00000000 0.00000080 0.00000048 0.00000048 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 R30 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 A49 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 D70 D71 D72 3.12682 3.77650 3.60401 3.51187 3.49039 2.87828 2.86831 2.09719 2.09029 2.65547 2.64946 2.66449 2.68254 2.68184 2.67790 2.06961 2.67666 2.06845 2.66867 2.07316 2.66969 2.07275 2.67363 2.06869 2.06988 2.67381 2.07099 2.67300 2.07110 2.07134 1.86205 1.84965 1.61964 1.69654 1.82432 1.90681 2.02576 2.08961 1.81156 1.80033 1.92676 1.94091 1.87969 2.01917 2.12550 2.13849 2.02996 2.16821 2.08492 2.10814 2.09764 2.07706 2.06162 2.10583 2.11566 2.07486 2.10492 2.10306 2.10096 2.07629 2.10593 2.10583 2.08504 2.09232 2.09424 2.09080 2.09813 2.11198 2.07941 2.09156 2.09891 2.08989 2.09439 2.09392 2.09343 2.09579 2.08965 2.09753 2.09597 2.46143 0.28251 0.58348 -1.59544 -2.26950 0.87898 -0.38031 2.76817 -0.59295 1.50831 0.39431 -2.76216 1.45705 -0.70021 -2.65954 -0.59920 -2.75646 1.56739 -1.58174 1.58857 0.51872 -2.59416 2.60407 -0.50881 0.01249 -3.11499 -3.13604 0.01967 3.11315 -0.04135 -0.02109 3.10760 -3.12755 0.04222 -0.00127 -3.11468 -3.12020 0.02540 -0.00699 3.13862 3.12393 -0.01573 0.01054 -3.12912 0.00441 3.14075 -3.12420 0.01214 -0.01490 -3.13279 3.09855 -0.01935 0.00007 3.13811 3.13758 -0.00756 -0.00715 -3.13837 3.13250 0.00128 0.01336 3.13109 -3.12295 -0.00522 0.00343 3.13738 -3.13461 -0.00066 0.00009 -3.13387 3.13129 -0.00266 0.00012 0.00007 0.00007 -0.00004 -0.00021 -0.00013 0.00002 -0.00003 0.00002 0.00001 -0.00002 0.00004 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00005 -0.00001 0.00003 0.00000 -0.00003 0.00007 -0.00005 -0.00001 0.00001 -0.00002 -0.00001 -0.00004 0.00002 0.00003 0.00009 -0.00008 0.00000 -0.00001 -0.00001 0.00002 -0.00003 0.00003 0.00000 -0.00002 0.00000 0.00002 -0.00001 -0.00002 0.00003 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00003 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 -0.00002 -0.00004 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 -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 0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00036 0.00008 0.00065 -0.00006 -0.00010 -0.00017 0.00010 -0.00002 0.00003 -0.00012 0.00003 0.00007 -0.00003 -0.00005 -0.00005 -0.00002 -0.00009 -0.00001 -0.00005 0.00000 0.00001 0.00000 0.00004 -0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00002 -0.00001 -0.00010 0.00007 -0.00012 -0.00003 0.00027 0.00026 -0.00011 0.00016 0.00014 0.00003 -0.00010 -0.00019 -0.00003 -0.00002 -0.00007 0.00009 0.00018 -0.00015 -0.00003 0.00012 -0.00012 0.00000 -0.00008 0.00006 0.00002 -0.00003 -0.00003 0.00005 -0.00003 -0.00001 0.00005 0.00003 0.00002 -0.00005 0.00001 0.00002 -0.00004 0.00003 0.00000 -0.00003 0.00005 -0.00004 -0.00001 -0.00003 -0.00001 0.00004 -0.00002 -0.00001 0.00003 -0.00039 -0.00058 -0.00041 -0.00060 0.00067 0.00051 0.00054 0.00038 0.00021 0.00067 0.00004 -0.00015 -0.00051 -0.00059 -0.00062 -0.00098 -0.00107 -0.00110 0.00139 0.00165 0.00161 0.00187 0.00139 0.00164 -0.00040 -0.00022 -0.00024 -0.00006 0.00014 0.00029 -0.00002 0.00013 0.00023 0.00025 0.00004 0.00006 -0.00006 -0.00006 -0.00032 -0.00032 -0.00008 -0.00023 0.00017 0.00002 0.00014 0.00012 -0.00001 -0.00003 0.00008 0.00001 0.00006 -0.00002 0.00024 0.00032 0.00023 0.00031 0.00006 0.00015 0.00021 0.00030 -0.00017 -0.00010 -0.00015 -0.00008 0.00000 -0.00009 -0.00008 -0.00017 -0.00015 -0.00006 -0.00024 -0.00015 0.00003 0.00081 -0.00011 -0.00003 -0.00072 -0.00033 0.00005 -0.00005 0.00007 0.00007 -0.00001 0.00010 0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00004 0.00000 0.00004 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00007 0.00007 -0.00007 0.00010 0.00001 -0.00024 -0.00044 0.00028 -0.00017 -0.00009 0.00027 -0.00009 -0.00027 -0.00004 -0.00001 0.00005 0.00034 -0.00032 -0.00002 -0.00002 -0.00004 0.00006 -0.00006 0.00013 -0.00006 -0.00003 -0.00003 0.00007 -0.00004 -0.00010 0.00014 -0.00004 0.00004 0.00000 0.00006 0.00005 -0.00011 0.00001 0.00012 -0.00013 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00002 -0.00039 0.00027 -0.00045 0.00020 0.00026 0.00038 0.00032 0.00044 0.00043 -0.00012 -0.00016 -0.00033 -0.00098 -0.00138 -0.00099 -0.00052 -0.00093 -0.00054 -0.00069 -0.00071 -0.00048 -0.00050 -0.00069 -0.00072 -0.00005 0.00011 -0.00018 -0.00001 -0.00012 -0.00009 0.00002 0.00004 0.00027 0.00016 0.00009 -0.00001 0.00072 0.00076 0.00075 0.00078 -0.00060 -0.00042 -0.00063 -0.00045 -0.00010 0.00002 -0.00013 0.00000 -0.00018 0.00002 -0.00008 0.00012 -0.00037 -0.00037 -0.00041 -0.00041 0.00013 0.00015 -0.00005 -0.00002 0.00018 -0.00001 0.00006 -0.00014 -0.00014 0.00008 -0.00013 0.00009 0.00026 0.00004 0.00023 0.00001 0.00039 0.00090 0.00054 -0.00009 -0.00083 -0.00051 0.00016 -0.00006 0.00010 -0.00005 0.00002 0.00017 -0.00002 -0.00003 -0.00003 -0.00004 -0.00008 -0.00002 0.00000 0.00000 0.00005 0.00000 0.00004 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00001 -0.00003 0.00014 -0.00019 0.00006 0.00028 0.00002 -0.00054 0.00043 -0.00004 -0.00006 0.00017 -0.00027 -0.00030 -0.00006 -0.00008 0.00014 0.00052 -0.00047 -0.00005 0.00010 -0.00016 0.00006 -0.00014 0.00019 -0.00005 -0.00006 -0.00006 0.00012 -0.00007 -0.00012 0.00018 -0.00001 0.00007 -0.00006 0.00008 0.00008 -0.00015 0.00004 0.00012 -0.00016 0.00005 -0.00003 -0.00002 -0.00002 -0.00003 0.00005 -0.00001 -0.00004 0.00005 -0.00078 -0.00031 -0.00086 -0.00039 0.00093 0.00090 0.00086 0.00083 0.00064 0.00055 -0.00012 -0.00048 -0.00148 -0.00197 -0.00161 -0.00151 -0.00199 -0.00163 0.00070 0.00094 0.00113 0.00136 0.00069 0.00093 -0.00045 -0.00011 -0.00042 -0.00008 0.00002 0.00020 -0.00001 0.00017 0.00049 0.00042 0.00013 0.00005 0.00066 0.00070 0.00042 0.00047 -0.00068 -0.00065 -0.00045 -0.00042 0.00004 0.00014 -0.00014 -0.00004 -0.00010 0.00003 -0.00002 0.00010 -0.00013 -0.00006 -0.00018 -0.00010 0.00019 0.00030 0.00016 0.00027 0.00001 -0.00011 -0.00009 -0.00021 -0.00013 -0.00001 -0.00021 -0.00008 0.00011 -0.00002 -0.00001 -0.00013 3.12721 3.77740 3.60455 3.51178 3.48957 2.87778 2.86846 2.09712 2.09039 2.65542 2.64948 2.66466 2.68252 2.68180 2.67788 2.06957 2.67658 2.06843 2.66867 2.07316 2.66975 2.07275 2.67366 2.06870 2.06989 2.67382 2.07100 2.67297 2.07109 2.07134 1.86201 1.84979 1.61945 1.69660 1.82460 1.90683 2.02522 2.09005 1.81152 1.80027 1.92693 1.94064 1.87939 2.01911 2.12542 2.13863 2.03048 2.16774 2.08487 2.10824 2.09748 2.07712 2.06149 2.10602 2.11561 2.07480 2.10486 2.10318 2.10089 2.07617 2.10612 2.10582 2.08511 2.09226 2.09432 2.09087 2.09798 2.11201 2.07953 2.09140 2.09896 2.08986 2.09436 2.09390 2.09340 2.09584 2.08965 2.09749 2.09602 2.46065 0.28220 0.58261 -1.59583 -2.26857 0.87988 -0.37945 2.76899 -0.59231 1.50886 0.39419 -2.76263 1.45557 -0.70218 -2.66115 -0.60071 -2.75845 1.56576 -1.58104 1.58950 0.51985 -2.59280 2.60477 -0.50788 0.01204 -3.11509 -3.13646 0.01959 3.11317 -0.04115 -0.02110 3.10777 -3.12706 0.04263 -0.00114 -3.11463 -3.11954 0.02611 -0.00656 3.13909 3.12325 -0.01638 0.01008 -3.12954 0.00445 3.14090 -3.12434 0.01210 -0.01500 -3.13277 3.09853 -0.01925 -0.00006 3.13806 3.13740 -0.00766 -0.00696 -3.13806 3.13266 0.00155 0.01337 3.13098 -3.12305 -0.00544 0.00329 3.13737 -3.13482 -0.00074 0.00020 -3.13389 3.13129 -0.00280 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000211 0.000030 0.004659 0.001505 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.197808e-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 R30 1 1 1 2 2 4 5 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 3 4 6 4 7 5 8 18 19 7 9 10 11 12 13 20 14 21 15 22 16 23 14 24 25 17 26 17 27 28 1.6546 1.9984 1.9072 1.8584 1.847 1.5231 1.5178 1.1098 1.1061 1.4052 1.402 1.41 1.4195 1.4192 1.4171 1.0952 1.4164 1.0946 1.4122 1.0971 1.4127 1.0969 1.4148 1.0947 1.0953 1.4149 1.0959 1.4145 1.096 1.0961 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 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 A49 3 3 4 4 1 1 2 4 4 4 8 8 18 1 1 7 2 2 6 5 5 11 6 6 13 7 7 14 8 8 15 8 8 16 9 9 14 10 10 13 11 11 17 12 12 17 15 15 16 1 1 1 2 4 4 4 5 5 5 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 15 15 15 16 16 16 17 17 17 4 6 6 7 2 5 5 8 18 19 18 19 19 7 9 9 6 10 10 11 12 12 13 20 20 14 21 21 15 22 22 16 23 23 14 24 24 13 25 25 17 26 26 17 27 27 16 28 28 106.6874 105.9769 92.7985 97.2044 104.5257 109.2522 116.0676 119.7259 103.7949 103.1515 110.3953 111.2061 107.6982 115.6899 121.7824 122.5265 116.3082 124.2295 119.4569 120.7875 120.1858 119.0066 118.1224 120.6551 121.2182 118.8806 120.603 120.4965 120.3762 118.9624 120.661 120.6549 119.464 119.881 119.9913 119.7938 120.2142 121.0073 119.1412 119.8376 120.2585 119.7417 119.9995 119.9729 119.9447 120.0797 119.7284 120.1799 120.0903 -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 = 0.0001|-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 = 0.0001|-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 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 D70 D71 3 3 6 6 3 3 4 4 7 7 4 4 1 1 1 2 2 2 4 4 18 18 19 19 1 1 9 9 1 1 7 7 2 2 6 6 5 5 12 12 5 5 11 11 6 6 20 20 7 7 21 21 8 8 22 22 8 8 23 23 9 9 24 24 11 11 26 26 12 12 27 1 1 1 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 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 15 15 15 15 16 16 16 4 4 4 4 6 6 6 6 4 4 7 7 5 5 5 5 5 5 8 8 8 8 8 8 7 7 7 7 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 14 14 14 14 17 17 17 17 17 17 17 2 5 2 5 7 9 7 9 1 5 6 10 8 18 19 8 18 19 11 12 11 12 11 12 2 10 2 10 13 20 13 20 14 21 14 21 15 22 15 22 16 23 16 23 14 24 14 24 13 25 13 25 17 26 17 26 17 27 17 27 10 25 10 25 16 28 16 28 15 28 15 141.0294 16.1869 33.4307 -91.4118 -130.0326 50.3617 -21.7901 158.6042 -33.9735 86.4199 22.592 -158.2598 83.4829 -40.1189 -152.3804 -34.3317 -157.9335 89.805 -90.627 91.0181 29.7203 -148.6346 149.2024 -29.1525 0.7155 -178.4756 -179.682 1.1268 178.3702 -2.3692 -1.2084 178.0523 -179.1955 2.4189 -0.0725 -178.4581 -178.7743 1.4556 -0.4003 179.8296 178.9879 -0.9011 0.6038 -179.2852 0.2529 179.9518 -179.0034 0.6955 -0.8536 -179.4957 177.5338 -1.1084 0.004 179.8007 179.7702 -0.4332 -0.4095 -179.8151 179.479 0.0734 0.7655 179.3983 -178.9321 -0.2993 0.1964 179.7585 -179.5997 -0.0377 0.0051 -179.5574 179.4099 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 250.27519999999987 AuxInfo=1/0/N:17,15,16,14,13,11,12,10,9,5,8,7,6,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.1,17.3/rA:28S3SO1NCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1;s1s2;s4;s1;s2s6;s5;s6;s7;s8;s8;s9;s10s13;s11;s12;s15s16;s5;s5;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.923162 0.000000 1.471878 4.014911 0.000000 1.772374 1.753383 2.665262 0.000000 2.785087 2.705549 2.967259 1.477292 0.000000 1.784334 2.666666 2.660107 2.637941 3.723222 0.000000 2.706148 1.756933 3.720682 2.643506 3.709159 1.396529 0.000000 3.531499 3.094986 3.419280 2.521020 1.511212 3.911398 3.752002 0.000000 2.802039 3.983612 3.270513 3.990399 4.976075 1.389674 2.418096 4.987480 0.000000 4.029070 2.779127 4.945922 3.997661 4.960153 2.433221 1.392281 4.748095 2.827939 0.000000 3.628992 3.968110 3.043717 3.292360 2.526008 3.860923 4.041358 1.402286 4.612503 4.935832 0.000000 4.722922 3.417155 4.786677 3.445793 2.525091 4.819132 4.280716 1.402428 5.899745 5.005533 2.425513 0.000000 4.083905 4.526200 4.605853 4.989895 5.968021 2.403507 2.773398 5.773321 1.402211 2.436719 5.407799 6.446548 0.000000 4.560533 4.052406 5.291962 4.989254 5.958585 2.780664 2.394913 5.670415 2.431840 1.401472 5.545974 6.058636 1.400518 0.000000 4.860604 4.892470 4.243229 4.556875 3.809848 4.730532 4.772177 2.424669 5.249376 5.351659 1.396866 2.796911 5.774302 5.820142 0.000000 5.722984 4.458986 5.624373 4.669654 3.810260 5.539385 4.976645 2.425664 6.408249 5.416191 2.797392 1.397966 6.755336 6.309795 2.420636 0.000000 5.782724 5.102015 5.404356 5.125826 4.313539 5.503238 5.197220 2.802402 6.120899 5.580690 2.423486 2.423552 6.445862 6.197982 1.398839 1.398334 0.000000 2.840986 3.675342 2.598853 2.116077 1.120857 4.151555 4.465353 2.164126 5.276414 5.776482 2.717872 3.347998 6.424515 6.631381 4.069406 4.514801 4.804266 0.000000 3.679278 3.005893 4.009352 2.102787 1.118102 4.615635 4.386654 2.173185 5.936345 5.575879 3.421614 2.648976 6.866253 6.711927 4.573913 4.030940 4.818537 1.779765 0.000000 2.988656 4.829323 3.108777 4.496134 5.394914 2.164013 3.412470 5.477698 1.090975 3.918808 4.927785 6.540958 2.166575 3.420125 5.593633 7.053960 6.636206 5.476537 6.414058 0.000000 4.871887 2.977269 5.831908 4.502990 5.365746 3.423864 2.168247 5.085765 3.916104 1.088209 5.454252 5.050711 3.423681 2.168007 5.764253 5.385034 5.733252 6.304162 5.809512 5.006920 0.000000 3.123198 4.287799 2.181885 3.287780 2.732802 3.601621 4.156442 2.169249 4.214125 5.162776 1.097116 3.420464 5.201162 5.607192 2.165241 3.894504 3.417553 2.563863 3.769646 4.305630 5.855247 0.000000 5.105031 3.338248 5.394133 3.560001 2.733151 5.272463 4.563329 2.165321 6.470759 5.279456 3.414267 1.088374 6.998463 6.482157 3.885267 2.155867 3.407459 3.660904 2.422594 7.177106 5.167932 4.322512 0.000000 4.959819 5.614481 5.324670 6.013286 6.957901 3.391564 3.861923 6.713460 2.160312 3.419200 6.204042 7.404915 1.088571 2.159665 6.452774 7.612501 7.167723 7.340263 7.893816 2.491004 4.317982 5.923508 8.011730 0.000000 5.650685 4.934032 6.358079 6.015248 6.947023 3.871159 3.385884 6.560080 3.416787 2.158028 6.420621 6.803610 2.159624 1.090525 6.529545 6.905802 6.773381 7.662849 7.658350 4.316140 2.491670 6.550997 7.204554 2.482621 0.000000 5.324537 5.738266 4.506362 5.333084 4.679936 5.124848 5.359541 3.409733 5.380363 5.853024 2.155350 3.885488 5.861959 6.082172 1.088579 3.407945 2.160321 4.781118 5.527382 5.570114 6.360465 2.485978 4.973845 6.381201 6.740655 0.000000 6.677673 5.070667 6.675234 5.503904 4.680565 6.406440 5.680447 3.410811 7.279002 5.957188 3.885436 2.156920 7.498613 6.895972 3.407130 1.088044 2.158798 5.446484 4.715820 7.993023 5.738023 4.982547 2.479200 8.350969 7.377182 4.307500 0.000000 6.768155 6.053684 6.343079 6.183537 5.401278 6.350688 6.021681 3.890149 6.824938 6.221825 3.408859 3.409169 6.997566 6.713656 2.159843 2.159375 1.087747 5.869686 5.884704 7.328935 6.310223 4.314684 4.304732 7.619049 7.156127 2.489103 2.487343 0.000000 0.5717899 0.3442708 0.3078310 -9.94235 -9.93854 -9.93426 -9.93003 -9.92829 -9.92261 -9.90649 -9.90005 -9.89948 -9.89913 -9.89665 -9.89076 -7.83080 -7.73169 -5.85192 -5.84921 -5.84032 -5.75596 -5.74965 -5.73927 -1.01441 -0.88694 -0.81767 -0.78051 -0.74177 -0.73312 -0.69402 -0.67910 -0.67372 -0.64369 -0.58541 -0.56747 -0.55932 -0.54450 -0.52423 -0.47507 -0.47106 -0.46667 -0.44600 -0.42271 -0.41954 -0.41241 -0.40754 -0.40434 -0.38664 -0.37331 -0.36939 -0.36387 -0.35154 -0.34708 -0.33961 -0.32577 -0.32156 -0.30723 -0.29275 -0.29249 -0.27074 -0.25315 -0.23497 -0.22440 -0.22231 -0.20890 -0.17795 -0.07330 -0.06077 -0.05392 -0.03256 -0.03007 -0.00582 0.02378 0.04017 0.05592 0.09215 0.09662 0.10558 0.11787 0.11976 0.12949 0.13488 0.13778 0.14194 0.14244 0.15255 0.16354 0.16524 0.18024 0.18999 0.19592 0.21587 0.22861 0.23302 0.24142 0.25105 0.25346 0.27892 0.28700 0.29217 0.29907 0.31359 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4.086530 4.862256 1.789282 0.000000 3.042125 4.943019 3.075272 4.652549 5.084900 2.175074 3.449532 4.975856 1.095191 3.947839 4.243583 6.079303 2.194620 3.452596 4.836638 6.507165 5.963856 4.927646 6.171720 0.000000 4.996868 3.063007 6.043877 4.602165 5.136610 3.428658 2.181184 4.551472 3.947110 1.094578 4.811465 4.405910 3.455348 2.185859 4.924536 4.526742 4.787798 5.968510 5.728296 5.041830 0.000000 3.284107 4.446659 2.457256 3.526107 2.749457 3.191933 3.803576 2.174141 3.482347 4.576343 1.097072 3.436355 4.309244 4.789250 2.185866 3.925007 3.449378 2.491950 3.741918 3.587036 5.334099 0.000000 5.206194 3.421961 5.562185 3.528764 2.745237 5.035123 4.279148 2.179093 6.095388 4.811110 3.439632 1.096852 6.478722 5.916451 3.918757 2.177824 3.441400 3.733909 2.490538 6.825009 4.680245 4.340369 0.000000 5.079710 5.763692 5.365300 6.184544 6.557834 3.413959 3.921072 5.965524 2.179017 3.454034 5.163668 6.637415 1.094703 2.181496 5.121965 6.603892 5.890087 6.716282 7.599701 2.528720 4.356967 4.941401 7.440261 0.000000 5.785075 5.056210 6.491777 6.151524 6.567889 3.880510 3.423887 5.789093 3.443882 2.171876 5.404964 5.939259 2.177974 1.095335 5.168862 5.722983 5.335602 7.114922 7.414151 4.359376 2.505405 5.670522 6.556534 2.510699 0.000000 5.507861 5.886335 4.871034 5.582558 4.727716 4.661720 4.898804 3.447408 4.480866 4.969651 2.175065 3.917830 4.551846 4.801461 1.095920 3.440873 2.180289 4.786381 5.543659 4.736727 5.521101 2.515358 5.014643 4.863861 5.268524 0.000000 6.825980 5.145411 6.972992 5.577862 4.722999 6.068991 5.268402 3.451342 6.712879 5.177978 3.923928 2.177785 6.639079 5.920432 3.441529 1.095977 2.180808 5.535572 4.785827 7.491786 4.881367 5.020949 2.506267 7.386929 6.206299 4.348530 0.000000 6.947867 6.164634 6.713669 6.367061 5.456727 5.920855 5.534635 3.939112 6.044938 5.253475 3.444803 3.441854 5.783254 5.391693 2.182382 2.181030 1.096108 5.932264 5.936527 6.638738 5.303491 4.356428 4.347228 6.220785 5.557061 2.513905 2.513348 0.000000 0.4915243 0.3994436 0.3324027 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= 200 200 200 201 201 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 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= 8778 NPrTT= 43753 LenC2= 8071 LenP2D= 26189. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 8.33D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 203 203 203 203 204 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1426.44086202210 -1425.61029124144 0.830570780659 -1426.45643043064 -0.846139189194 -1426.87039630005 -0.413965869419 -1426.89639678137 -0.026000481316 -1426.91260606782 -0.016209286449 -1426.91461627851 -0.002010210695 -1426.91510541062 -0.000489132100 -1426.91512635757 -0.000020946957 -1426.91513318414 -0.000006826569 -1426.91530664417 -0.000173460026 -1426.91530672251 -0.000000078338 -1426.91530693535 -0.000000212849 -1426.91530713577 -0.000000200415 -1426.91530715479 -0.000000019024 -1426.91530715606 -0.000000001266 -1426.91530715640 -0.000000000346 -1426.91530715648 -0.000000000071 -1426.91530715643 0.000000000046 -1426.91530716 19 1.423207833925e+03 -6.258533969087e+03 1.959163592866e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953170. IVT= 150894 IEndB= 150894 NGot= 402653184 MDV= 166264575 LenX= 166264575 LenY= 166220870 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.22399516e-01 1.23466399e+00 -2.43933199e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 16 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.111048879 0.008806532 0.109780398 0.005656900 0.036710705 0.041596754 0.091590526 -0.087818868 -0.123073757 0.025085946 0.001212407 0.023734655 0.018854672 -0.014043796 0.002903552 -0.010187155 0.034187381 -0.013905021 -0.002504701 -0.003013710 -0.006885206 0.000402493 -0.007294016 0.006619093 -0.003161178 -0.009038260 -0.006316142 -0.002431222 0.008932463 -0.001433550 -0.004659297 -0.009762563 -0.007268664 0.001328548 0.001832863 0.004482836 -0.005613200 -0.000869060 -0.009342898 -0.003783442 0.009071560 -0.000985151 -0.000637418 -0.001835771 -0.009060930 0.004919139 0.009029511 0.003098702 0.004068602 0.006130761 -0.006924972 -0.005841426 0.007336873 0.001747188 -0.005452037 -0.000381389 -0.005391143 -0.000358476 -0.003383716 -0.001210424 0.001689344 0.003492170 0.001839606 -0.000076504 0.000904474 0.001660655 0.000447640 0.000420844 0.005737283 -0.002497316 -0.000302777 -0.003228006 -0.001094995 0.002928999 -0.000829271 -0.000124179 -0.001241178 -0.004887160 0.002888481 0.004521612 0.001374261 0.002539135 0.003465952 -0.003832689 0.123073757 0.027488083 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1426.97042802729 -1426.97049020383 -0.000062176539 -1426.97040730270 0.000082901130 -1426.97049139471 -0.000084092005 -1426.97049741146 -0.000006016753 -1426.97062853697 -0.000131125506 -1426.97062927086 -0.000000733895 -1426.97062883426 0.000000436605 -1426.97062939492 -0.000000560662 -1426.97062940787 -0.000000012947 -1426.97062941333 -0.000000005458 -1426.97062941398 -0.000000000651 -1426.97062941400 -0.000000000025 -1426.97062941399 0.000000000010 -1426.97062941 14 1.421587379491e+03 -6.224218494630e+03 1.943261389452e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953170. IVT= 150894 IEndB= 150894 NGot= 402653184 MDV= 166264575 LenX= 166264575 LenY= 166220870 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= 21736 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 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 -88.216101 -88.128009 -18.765078 -14.056635 -9.964920 -9.954903 -9.938579 -9.937598 -9.935586 -9.933227 -9.930600 -9.915491 -9.907917 -9.907344 -9.906979 -9.905242 -9.900965 -7.811495 -7.727395 -5.832183 -5.830372 -5.824263 -5.751738 -5.746448 -5.735317 -0.918689 -0.839452 -0.805998 -0.774930 -0.727839 -0.716616 -0.689648 -0.673606 -0.664694 -0.640507 -0.581583 -0.562786 -0.551659 -0.545732 -0.521668 -0.472726 -0.461934 -0.446743 -0.437367 -0.421379 -0.412039 -0.406385 -0.402553 -0.395619 -0.380955 -0.373817 -0.368908 -0.362797 -0.343004 -0.338026 -0.332914 -0.322661 -0.318959 -0.307299 -0.295474 -0.284612 -0.257354 -0.251591 -0.227016 -0.226031 -0.221567 -0.215103 -0.201910 -0.106435 -0.076316 -0.067842 -0.043465 -0.040697 -0.037262 -0.024315 -0.015971 0.021510 0.078787 0.084887 0.098441 0.110797 0.115670 0.121635 0.128323 0.131444 0.134192 0.136692 0.143201 0.158566 0.166387 0.168573 0.184726 0.192582 0.208039 0.217688 0.223312 0.236472 0.241267 0.247349 0.267228 0.281501 0.288343 0.297307 0.306950 0.312428 0.320918 0.322991 0.328692 0.336009 0.344566 0.350966 0.355693 0.357845 0.362908 0.365082 0.368429 0.384686 0.387724 0.392153 0.399082 0.408951 0.418505 0.427385 0.433856 0.438980 0.446688 0.452939 0.460083 0.460600 0.471609 0.476172 0.494697 0.515968 0.523308 0.539919 0.558064 0.568964 0.574915 0.589397 0.598332 0.607496 0.615243 0.627913 0.645257 0.662715 0.679127 0.682423 0.706201 0.715508 0.729280 0.731208 0.745074 0.757840 0.772146 0.792201 0.811970 0.835641 0.880913 0.893317 0.911153 0.923330 0.933801 0.953511 0.969475 0.979218 0.994834 1.010788 1.023757 1.071533 1.105883 1.113655 1.116143 1.150977 1.179938 1.191306 1.244787 1.266153 1.283389 1.326692 1.379025 1.448908 1.504372 1.539023 5.052884 5.089883 5.102385 5.128739 5.142185 5.174553 7.364394 7.545114 22.262767 22.309088 22.505871 22.535248 22.549155 22.557405 22.612780 22.639985 22.641682 22.664948 22.678946 22.763373 22.779935 31.424054 41.415255 191.601228 191.810695 121.096482 121.096149 29.120133 22.049562 15.954301 15.952733 15.955217 15.956790 15.955335 15.956300 15.956273 15.955683 15.956224 15.955634 15.955408 15.955847 15.954508 18.400801 18.395012 17.463537 17.468632 17.476191 17.454790 17.461433 17.476545 2.558532 1.933662 1.577727 1.526022 1.713225 1.848713 1.668968 1.609642 2.329296 1.937826 1.678628 1.753702 1.665913 1.456072 1.504472 1.337413 1.118107 1.454613 1.400694 1.388067 1.352850 1.406574 1.497720 1.713218 1.361830 1.343002 1.344240 1.236892 1.723209 1.601906 1.487857 1.508959 1.321195 1.501224 1.402077 1.496061 1.580074 1.527725 1.240019 1.632696 1.547500 2.249564 1.876487 2.570844 1.773787 1.612296 2.172264 1.567922 1.494527 2.642262 2.400709 2.482747 1.794392 1.680837 1.214970 1.398801 1.147468 1.256510 1.258519 1.271853 1.372316 1.218566 1.563715 1.235872 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0.15096 -0.19410 -0.13182 0.00783 -0.76149 -0.60353 -0.12743 0.03960 0.56585 -0.20605 0.14903 0.66426 -0.85849 0.14457 -0.03048 -1.69562 -1.13771 -1.65068 0.18617 1.28249 -1.96878 -0.06207 2.32689 -0.12584 1.17544 -0.12232 -2.10158 -0.10296 0.00133 0.01912 -0.01788 -0.03635 -0.04154 -0.01794 0.02320 0.02865 -0.02380 -0.09279 0.02822 -0.11595 -0.00768 -0.01213 -0.05234 -0.01531 -0.02850 0.05387 -0.00969 -0.00095 -0.04248 0.01496 0.01343 0.00411 0.00619 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74128 1.22696 0.98280 1.00168 1.15271 0.82512 1.79763 1.79401 1.79584 0.21039 0.21064 0.21010 0.69083 0.65090 0.67641 0.52508 0.36604 0.39983 0.74114 1.22718 0.97989 1.00555 1.10409 0.86514 1.80613 1.79062 1.79551 0.20977 0.21242 0.21147 0.79734 0.59443 0.66047 0.77919 0.39494 0.49952 1.13286 0.85895 0.97849 1.02756 1.08932 1.11385 1.04858 0.44098 0.45385 0.42913 1.16032 0.82988 0.89393 0.94630 0.84938 0.82769 1.05037 0.22282 0.28959 0.41123 1.17433 0.81409 0.73038 0.71050 0.77586 0.94342 0.91604 0.11447 0.18699 0.22606 1.17443 0.81382 0.74223 0.60513 0.84221 0.83557 0.89570 0.20744 -0.03615 0.03539 1.17443 0.81388 0.74300 0.64538 0.81157 0.93110 0.82923 0.22382 -0.08506 0.06073 1.17440 0.81403 0.75654 0.38268 0.80630 0.87134 0.90565 0.13736 -0.10614 -0.17608 1.17440 0.81408 0.75670 0.52959 0.78339 0.94744 0.87822 0.18344 0.12674 0.03964 1.17438 0.81410 0.75403 0.53597 0.80333 0.92443 0.88479 0.17611 0.12544 0.05004 1.17441 0.81400 0.75553 0.56427 0.79469 0.90268 0.90921 0.20770 0.20359 0.02961 1.17441 0.81405 0.75484 0.54718 0.79468 0.87475 0.93540 0.19641 0.08239 0.18638 1.17442 0.81418 0.75664 0.52625 0.79318 0.90054 0.90940 0.22699 -0.04544 0.16823 1.17444 0.81416 0.75961 0.52723 0.77389 0.93979 0.88186 0.19379 0.09504 0.04949 1.17442 0.81414 0.75542 0.52518 0.79258 0.87401 0.93771 0.17639 0.02560 0.15498 1.17441 0.81416 0.75494 0.52508 0.80137 0.89187 0.91183 0.22350 0.16919 -0.02976 1.17443 0.81417 0.75611 0.53494 0.79229 0.88460 0.92237 0.19355 0.11110 0.05327 0.50038 0.21202 0.50863 0.22797 0.51067 0.22194 0.51273 0.23622 0.50965 0.20669 0.51617 0.24939 0.51399 0.24661 0.51436 0.25021 0.51607 0.25783 0.51625 0.25846 0.51611 0.25747 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 N C C C C C C C C C C C C C H H H H H H H H H H H 0.741767 0.325208 -0.573590 -0.481499 -0.592132 -0.115772 -0.148075 0.433908 -0.233629 -0.242621 -0.355704 -0.360485 -0.224397 -0.209311 -0.230426 -0.236597 -0.236834 0.287606 0.263393 0.267397 0.251055 0.283657 0.234440 0.239403 0.235431 0.226097 0.225291 0.226418 0.00000 -3.49580002e-01 1.51170688e+00 -6.45798092e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8885 3.8424 -1.6415 4.2717 -109.0241 -115.6000 -109.9155 0.6656 7.2760 -0.6849 2.4891 -4.0868 1.5977 0.6656 7.2760 -0.6849 27.6861 123.7371 -161.5493 13.6882 27.4177 -48.8529 17.6375 29.8800 -43.1099 -2.0453 -2493.7821 -1669.8605 -1548.5722 -56.0366 97.5060 -147.1895 199.5873 79.3981 233.6376 -588.9279 -590.3171 -505.3253 47.4929 18.2156 -40.6210 0 -1426.9706294 5.412E-9 5.339E-5 1.8505705,-3.0384522,1.1878817,0.4948206,5.4095202,-0.5092084 C01 [X(C13H11N1O1S2)] -0.34958 1.5117069 -0.6457981 @ -0.000088364 -0.000034878 0.000080907 -0.000050722 0.000057345 -0.000175896 0.000064963 -0.000065773 -0.000066867 0.000105417 0.000009038 -0.000019154 -0.000143049 0.000073763 0.000004885 -0.000037405 0.000106176 -0.000102908 0.000102080 -0.000151203 0.000218797 0.000029085 0.000021069 -0.000042776 0.000009195 -0.000073216 0.000010311 0.000007628 0.000080341 -0.000007553 0.000018853 -0.000028663 -0.000005433 -0.000022913 -0.000010755 0.000043022 0.000019852 -0.000008342 0.000008876 -0.000008030 -0.000009524 0.000013014 0.000016874 -0.000000596 0.000007796 -0.000002071 0.000017066 -0.000023445 0.000004373 0.000003490 0.000008109 -0.000005502 0.000013174 0.000069787 0.000021275 0.000002222 0.000021932 -0.000001642 0.000011928 -0.000004480 -0.000001223 -0.000009605 -0.000012772 -0.000028770 0.000007013 0.000030287 -0.000013524 0.000021632 -0.000000946 -0.000001563 0.000003151 -0.000013746 -0.000005461 -0.000016508 -0.000036868 0.000006715 -0.000010436 0.000000031 0.000003314 0.000001074 0.000001390 0.000000615 -0.000008982 -0.000006298 250.27519999999987 AuxInfo=1/0/N:17,15,16,14,13,11,12,10,9,5,8,7,6,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.1,17.3/rA:28S3SO1NCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1;s1s2;s4;s1;s2s6;s5;s6;s7;s8;s8;s9;s10s13;s11;s12;s15s16;s5;s5;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000192342 EM64L-G09RevD.01 19-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C13H11NOS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.27519999999987 0 1 AuxInfo=1/0/N:17,15,16,14,13,11,12,10,9,5,8,7,6,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.1,17.3/rA:28S3SO1NCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1;s1s2;s4;s1;s2s6;s5;s6;s7;s8;s8;s9;s10s13;s11;s12;s15s16;s5;s5;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15995.inp" -scrdir="/scratch/" chk=000192342-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000192342 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 14.0030740 12.0000000 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 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000223 0.000072 0.084553 0.032607 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.560834e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1432.3990587935 208 476 208 68 68 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 0 250.27519999999987 AuxInfo=1/0/N:17,15,16,14,13,11,12,10,9,5,8,7,6,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.1,17.3/rA:28S3SO1NCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1;s1s2;s4;s1;s2s6;s5;s6;s7;s8;s8;s9;s10s13;s11;s12;s15s16;s5;s5;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.051296 0.000000 1.654642 4.338648 0.000000 1.998438 1.858402 2.937794 0.000000 2.884605 2.874238 3.009583 1.523122 0.000000 1.907160 2.772510 2.848209 2.828990 3.543849 0.000000 2.816988 1.847037 3.944198 2.779596 3.539874 1.405215 0.000000 3.653056 3.233097 3.609309 2.629910 1.517843 3.561777 3.382204 0.000000 2.901658 4.113375 3.338926 4.166481 4.675803 1.402033 2.461503 4.447794 0.000000 4.151776 2.886087 5.138992 4.123926 4.700217 2.431341 1.409989 4.179340 2.852926 0.000000 3.788085 4.121727 3.326832 3.502865 2.554342 3.424260 3.618279 1.419539 3.875086 4.234311 0.000000 4.846570 3.519833 5.005966 3.497446 2.546380 4.496554 3.899537 1.419168 5.391727 4.372934 2.445995 0.000000 4.206339 4.669352 4.688285 5.160004 5.605118 2.418019 2.826420 5.078165 1.417086 2.464285 4.451857 5.741245 0.000000 4.690035 4.180215 5.431222 5.136199 5.611101 2.785196 2.433831 4.962057 2.452397 1.416430 4.611472 5.293385 1.414823 0.000000 5.032901 5.031277 4.584949 4.772766 3.851306 4.266215 4.292218 2.456996 4.413787 4.473184 1.412200 2.821928 4.584637 4.616271 0.000000 5.871786 4.550780 5.918974 4.769840 3.848684 5.166361 4.530892 2.460560 5.790613 4.602774 2.827977 1.412741 5.843678 5.295745 2.446980 0.000000 5.952121 5.215778 5.747883 5.297160 4.360664 5.069488 4.707083 2.843009 5.361396 4.651885 2.451541 2.448118 5.308184 4.969035 1.414922 1.414487 0.000000 2.756354 3.750462 2.340113 2.087494 1.109782 3.794833 4.167731 2.170145 4.759390 5.384790 2.699827 3.408935 5.854670 6.113666 4.084149 4.586854 4.857713 0.000000 3.774128 3.263474 3.963474 2.076079 1.106136 4.534294 4.342483 2.177615 5.733555 5.458696 3.421219 2.698821 6.619686 6.499261 4.593177 4.086530 4.862256 1.789281 0.000000 3.042125 4.943019 3.075272 4.652549 5.084901 2.175074 3.449532 4.975856 1.095191 3.947838 4.243583 6.079303 2.194620 3.452596 4.836638 6.507165 5.963856 4.927647 6.171720 0.000000 4.996867 3.063007 6.043877 4.602165 5.136611 3.428658 2.181183 4.551471 3.947109 1.094578 4.811465 4.405910 3.455348 2.185859 4.924535 4.526742 4.787797 5.968509 5.728296 5.041830 0.000000 3.284108 4.446659 2.457257 3.526107 2.749457 3.191933 3.803576 2.174141 3.482348 4.576343 1.097071 3.436355 4.309243 4.789250 2.185866 3.925007 3.449377 2.491951 3.741918 3.587036 5.334099 0.000000 5.206194 3.421961 5.562185 3.528764 2.745237 5.035123 4.279148 2.179093 6.095389 4.811110 3.439632 1.096853 6.478722 5.916452 3.918757 2.177824 3.441399 3.733908 2.490538 6.825009 4.680245 4.340369 0.000000 5.079710 5.763692 5.365300 6.184544 6.557834 3.413958 3.921072 5.965524 2.179017 3.454034 5.163667 6.637415 1.094703 2.181497 5.121964 6.603892 5.890087 6.716282 7.599701 2.528720 4.356967 4.941401 7.440261 0.000000 5.785075 5.056210 6.491778 6.151525 6.567890 3.880510 3.423887 5.789093 3.443883 2.171877 5.404964 5.939259 2.177974 1.095335 5.168862 5.722982 5.335602 7.114923 7.414151 4.359377 2.505405 5.670521 6.556534 2.510700 0.000000 5.507861 5.886335 4.871034 5.582558 4.727716 4.661719 4.898804 3.447408 4.480867 4.969651 2.175065 3.917830 4.551845 4.801461 1.095920 3.440873 2.180289 4.786381 5.543659 4.736727 5.521100 2.515357 5.014643 4.863860 5.268524 0.000000 6.825979 5.145410 6.972992 5.577862 4.722998 6.068990 5.268402 3.451342 6.712879 5.177978 3.923928 2.177784 6.639079 5.920432 3.441529 1.095977 2.180808 5.535571 4.785827 7.491786 4.881366 5.020948 2.506266 7.386929 6.206299 4.348529 0.000000 6.947868 6.164634 6.713670 6.367061 5.456728 5.920854 5.534635 3.939112 6.044939 5.253476 3.444803 3.441854 5.783253 5.391694 2.182382 2.181030 1.096109 5.932264 5.936528 6.638738 5.303491 4.356428 4.347228 6.220784 5.557060 2.513905 2.513348 0.000000 C13H11NOS2 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 0 250.27519999999987 AuxInfo=1/0/N:17,15,16,14,13,11,12,10,9,5,8,7,6,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.1,17.3/rA:28S3SO1NCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1;s1s2;s4;s1;s2s6;s5;s6;s7;s8;s8;s9;s10s13;s11;s12;s15s16;s5;s5;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4915243 0.3994435 0.3324027 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= 8778 NPrTT= 43753 LenC2= 8071 LenP2D= 26189. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 8.33D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 203 203 204 204 204 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1426.48203270970 -1425.16201045548 1.320022254219 -1426.21124026923 -1.049229813744 -1422.81703963152 3.394200637703 -1426.78084041199 -3.963800780468 -1426.91524739298 -0.134406980991 -1426.95381376296 -0.038566369973 -1426.96920573719 -0.015391974235 -1426.97025715382 -0.001051416628 -1426.97042284551 -0.000165691694 -1426.97043398732 -0.000011141803 -1426.97043796011 -0.000003972791 -1426.97058762136 -0.000149661254 -1426.97058850596 -0.000000884599 -1426.97058789737 0.000000608587 -1426.97058857586 -0.000000678489 -1426.97058874344 -0.000000167576 -1426.97058875289 -0.000000009449 -1426.97058875349 -0.000000000599 -1426.97058875358 -0.000000000095 -1426.97058875360 -0.000000000012 -1426.97058875 21 1.421587608146e+03 -6.224218693290e+03 1.943261437596e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953510. IVT= 151234 IEndB= 151234 NGot= 402653184 MDV= 166264235 LenX= 166264235 LenY= 166220530 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= 21736 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= 402652692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240810737. 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= 21736 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= 1.09D-14 1.15D-09 XBig12= 4.58D+02 7.27D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.09D-14 1.15D-09 XBig12= 4.08D+02 5.42D+00. 84 vectors produced by pass 2 Test12= 1.09D-14 1.15D-09 XBig12= 2.39D+00 2.60D-01. 84 vectors produced by pass 3 Test12= 1.09D-14 1.15D-09 XBig12= 1.92D-03 3.88D-03. 74 vectors produced by pass 4 Test12= 1.09D-14 1.15D-09 XBig12= 4.49D-07 5.80D-05. 12 vectors produced by pass 5 Test12= 1.09D-14 1.15D-09 XBig12= 4.39D-11 4.82D-07. 3 vectors produced by pass 6 Test12= 1.09D-14 1.15D-09 XBig12= 5.45D-15 6.17D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 425 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 153.216 6.403 195.454 26.301 -7.605 168.872 272.665 29.577 429.150 102.419 -24.905 468.855 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2057S 2017-10-19T04:02:02.000+02:00 -88.21611 -88.12801 -18.76508 -14.05664 -9.96491 -9.95491 -9.93858 -9.93760 -9.93558 -9.93323 -9.93061 -9.91548 -9.90790 -9.90733 -9.90697 -9.90523 -9.90095 -7.81150 -7.72739 -5.83219 -5.83038 -5.82427 -5.75174 -5.74645 -5.73532 -0.91869 -0.83945 -0.80600 -0.77492 -0.72784 -0.71662 -0.68965 -0.67361 -0.66469 -0.64051 -0.58158 -0.56279 -0.55166 -0.54573 -0.52166 -0.47273 -0.46192 -0.44674 -0.43737 -0.42138 -0.41204 -0.40639 -0.40255 -0.39562 -0.38096 -0.37382 -0.36891 -0.36280 -0.34300 -0.33803 -0.33291 -0.32266 -0.31895 -0.30730 -0.29547 -0.28461 -0.25736 -0.25159 -0.22702 -0.22603 -0.22157 -0.21511 -0.20191 -0.10644 -0.07631 -0.06784 -0.04346 -0.04070 -0.03726 -0.02431 -0.01596 0.02150 0.07879 0.08489 0.09846 0.11080 0.11567 0.12163 0.12832 0.13144 0.13419 0.13670 0.14320 0.15855 0.16640 0.16858 0.18472 0.19259 0.20810 0.21769 0.22331 0.23650 0.24125 0.24735 0.26724 0.28152 0.28833 0.29732 0.30693 0.31241 0.32093 0.32301 0.32869 0.33601 0.34458 0.35098 0.35570 0.35787 0.36291 0.36509 0.36845 0.38468 0.38772 0.39216 0.39911 0.40897 0.41851 0.42740 0.43387 0.43900 0.44669 0.45294 0.46010 0.46061 0.47162 0.47617 0.49470 0.51598 0.52331 0.53992 0.55806 0.56898 0.57491 0.58940 0.59833 0.60750 0.61525 0.62791 0.64526 0.66272 0.67915 0.68245 0.70623 0.71550 0.72927 0.73121 0.74511 0.75786 0.77214 0.79221 0.81199 0.83563 0.88091 0.89332 0.91115 0.92334 0.93381 0.95352 0.96949 0.97921 0.99484 1.01079 1.02378 1.07152 1.10587 1.11367 1.11614 1.15099 1.17993 1.19131 1.24479 1.26615 1.28341 1.32670 1.37901 1.44891 1.50437 1.53904 5.05289 5.08985 5.10239 5.12874 5.14217 5.17456 7.36439 7.54511 22.26277 22.30910 22.50587 22.53526 22.54916 22.55742 22.61279 22.63999 22.64168 22.66495 22.67896 22.76337 22.77995 31.42405 41.41525 191.60123 191.81069 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 N C C C C C C C C C C C C C H H H H H H H H H H H 0.741886 0.325173 -0.573622 -0.481500 -0.592280 -0.115923 -0.147928 0.434040 -0.233707 -0.242605 -0.355643 -0.360650 -0.224392 -0.209319 -0.230478 -0.236550 -0.236829 0.287602 0.263410 0.267435 0.251074 0.283648 0.234526 0.239391 0.235435 0.226113 0.225282 0.226412 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 S S O N C C C C C C C C C C C C C 0.741886 0.325173 -0.573622 -0.481500 -0.041268 -0.115923 -0.147928 0.434040 0.033728 0.008469 -0.071995 -0.126125 0.014999 0.026116 -0.004365 -0.011267 -0.010417 0.00000 3.18989014e-01 1.56256641e+00 5.30719727e-01 1.53215529e+02 6.40254433e+00 1.95453575e+02 2.63008151e+01 -7.60541096e+00 1.68871550e+02 -16.9517 -7.9178 -6.7154 -0.0022 -0.0008 0.0011 25.1859 36.3568 68.5232 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 23.9042 36.0079 68.4113 82.1887 113.5990 154.5769 163.7467 200.6934 228.6602 282.4486 293.5395 329.5057 343.3799 375.6441 387.0306 406.5870 427.8244 441.7696 471.2081 488.1304 520.1649 558.9471 615.9890 626.4637 639.6711 681.2745 703.5784 706.9085 749.6540 756.2066 819.1099 835.5816 859.8976 862.8223 886.4803 924.8799 940.6045 942.1163 983.1602 985.0196 987.7244 989.8124 1007.3468 1018.0557 1027.1999 1081.2637 1085.1460 1117.9667 1171.9871 1173.4160 1191.0138 1209.5648 1222.1570 1254.4845 1312.8783 1332.5195 1378.2866 1384.0901 1419.0481 1427.1625 1428.8037 1440.9122 1481.8641 1564.4363 1587.1166 1590.5252 1611.7090 2974.2937 3042.5744 3117.8280 3120.9444 3132.1453 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