Gaussian 09 GINC-KIMIK2026 CBGUSER 000066895 EM64L-G09RevD.01 30-May-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 278.22569999999985 0 1 AuxInfo=1/0/N:20,13,14,10,11,19,18,17,12,9,16,15,8,7,6,4,5,2,3,1/E:(2,3)(4,5)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.2,18.1,19.1/rA:33SO1O1N2N2NNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;;s4;s1;;;s1;s9;s9;s4;s10s12;s11s12;s5;s7s15;s8;s16s17;s15;s17s19;s10;s11;s13;s14;s18;s19;s20;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10770.inp" -scrdir="/scratch/" chk=000066895.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000066895 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 32 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 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 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 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 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 R31 R32 R33 R34 1 1 1 1 4 4 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 15 15 16 17 17 18 19 19 20 2 3 6 9 5 12 15 28 29 16 30 31 17 32 33 10 11 13 21 14 22 13 14 23 24 16 19 18 18 20 25 20 26 27 1.4562 1.4562 1.7087 1.7461 1.2535 1.3984 1.4055 1.0273 1.0273 1.4124 1.0112 1.0114 1.4102 1.0112 1.0114 1.395 1.3948 1.3949 1.0863 1.3949 1.0863 1.3947 1.3948 1.087 1.087 1.3926 1.3928 1.3948 1.3949 1.3949 1.088 1.3948 1.0869 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A50 A51 A52 A53 2 2 2 3 3 6 5 4 1 1 28 16 16 30 17 17 32 1 1 10 9 9 13 9 9 14 4 4 13 10 10 12 11 11 12 5 5 16 7 7 15 8 8 18 16 16 17 15 15 20 17 17 19 1 1 1 1 1 1 4 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 18 18 18 19 19 19 20 20 20 3 6 9 6 9 9 12 15 28 29 29 30 31 31 32 33 33 10 11 11 13 21 21 14 22 22 13 14 14 12 23 23 12 24 24 16 19 19 15 18 18 18 20 20 17 25 25 20 26 26 19 27 27 119.7823 108.8216 108.3865 108.7156 108.5227 100.9787 110.0029 109.9858 117.6551 117.6475 113.8686 120.1776 119.7518 120.0705 120.0355 120.0479 119.9165 120.0169 119.9827 120.0003 119.9984 121.2375 118.7629 119.9974 121.2573 118.7441 119.9731 120.0201 120.0068 119.9966 119.4567 120.5465 120.0005 119.4618 120.5375 120.7752 118.8981 120.3267 120.959 119.2106 119.8303 120.0243 119.9875 119.9882 120.0132 120.0531 119.9336 119.8305 120.7098 119.4596 120.0111 120.6915 119.2975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D73 2 2 3 3 9 9 2 2 3 3 6 6 12 5 5 4 4 30 30 31 31 32 32 33 33 1 1 11 11 1 1 10 10 9 9 21 21 9 9 22 22 4 4 14 14 4 4 13 13 5 5 19 19 5 5 16 16 7 7 15 15 8 8 20 20 8 8 18 18 15 15 26 26 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 6 6 6 6 6 6 9 9 9 9 9 9 5 12 12 15 15 16 16 16 16 17 17 17 17 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 16 16 16 16 19 19 19 19 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 28 29 28 29 28 29 10 11 10 11 10 11 15 13 14 16 19 15 18 15 18 18 20 18 20 13 21 13 21 14 22 14 22 12 23 12 23 12 24 12 24 10 23 10 23 11 24 11 24 7 18 7 18 20 26 20 26 17 25 17 25 16 25 16 25 19 27 19 27 17 27 17 27 -5.0349 137.1706 -137.0663 5.1392 108.8926 -108.9019 -155.7423 24.1865 -24.1837 155.7451 90.0026 -90.0686 179.9868 90.0052 -90.1029 90.005 -89.996 -179.964 0.0222 -0.0825 179.9037 -179.9559 0.0619 -0.0646 179.9532 179.9339 -0.4733 0.0051 179.598 -179.929 0.4783 -0.0002 -179.5929 -0.0138 179.8491 -179.6167 0.2462 0.004 -179.8519 179.6069 -0.2491 179.9097 0.0483 0.0177 -179.8437 -179.9047 -0.0503 -0.0128 179.8416 -0.0072 -179.9934 179.9938 0.0076 179.9893 -0.0557 -0.0116 179.9434 -179.9873 0.0088 -0.0008 179.9952 -179.984 0.0199 -0.0018 -179.9979 179.9799 -0.0022 -0.0023 -179.9844 0.0089 179.9913 -179.9467 0.0357 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 170 198 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 33 33 33 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= 11325 NPrTT= 57749 LenC2= 9083 LenP2D= 28915. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 3.42D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00016 0.00092 0.00862 0.01244 0.01534 0.01542 0.01557 0.01593 0.01759 0.01776 0.01994 0.02009 0.02045 0.02085 0.02130 0.02145 0.02156 0.02158 0.02160 0.02166 0.02172 0.02178 0.02183 0.02189 0.02214 0.02228 0.02608 0.05932 0.09957 0.10471 0.11145 0.12917 0.14474 0.15070 0.15588 0.15804 0.15920 0.15988 0.15989 0.16002 0.16003 0.16011 0.16017 0.16060 0.16907 0.17521 0.19006 0.21654 0.22171 0.22406 0.23327 0.23664 0.24081 0.24245 0.24846 0.24954 0.25186 0.26109 0.26804 0.29606 0.32659 0.34899 0.35079 0.35160 0.35206 0.35227 0.35253 0.35327 0.37954 0.38872 0.42345 0.42454 0.42721 0.43162 0.43292 0.43536 0.43782 0.44260 0.45734 0.45754 0.45761 0.45794 0.46058 0.46354 0.46509 0.46571 0.46762 0.46953 0.47204 0.48951 0.54889 0.82699 0.92800 RFO step: Lambda=-1.79989376D-08. 1 2 3 0.00134479 0.00000244 0.00000000 0.00000243 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 A50 A51 A52 A53 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 D73 3.08027 3.08157 3.49177 3.53997 2.50129 2.69372 2.63674 1.95431 1.95376 2.60396 1.91859 1.92825 2.62276 1.92064 1.92088 2.65552 2.66076 2.66055 2.06815 2.65518 2.06890 2.69098 2.69922 2.06791 2.06579 2.74265 2.70088 2.67925 2.67676 2.72354 2.07283 2.62844 2.06792 2.07137 2.14978 1.82697 1.89355 1.87484 1.88157 1.80798 1.99590 2.02824 1.86877 1.88951 1.97249 2.13057 2.04213 2.11046 2.10550 2.11554 2.06215 2.06164 2.06305 2.15834 2.05297 2.10263 2.12732 2.06082 2.09810 2.12408 2.00521 2.19147 2.08650 2.10805 2.11453 2.06060 2.09962 2.10883 2.07473 2.01714 2.19128 2.07477 2.06738 2.13011 2.08569 2.10799 2.08074 2.09445 2.10252 2.08799 2.09268 2.11893 2.04711 2.11715 2.09001 2.08449 2.10868 0.26437 2.39616 -2.04740 0.08439 2.24738 -1.90402 -2.68388 0.43948 -0.31873 2.80463 1.66482 -1.49500 3.12729 3.08334 -0.05923 3.12373 -0.01877 -3.13734 0.00274 -0.00286 3.13723 -3.14015 0.00179 -0.00100 3.14093 3.13295 0.01579 0.01066 -3.10650 -3.13061 -0.00942 -0.00833 3.11286 -0.00335 -3.14097 3.11344 -0.02418 -0.00135 -3.14115 -3.12222 0.02116 3.13498 -0.01047 -0.00571 3.13203 -3.13246 0.00738 0.00812 -3.13523 -0.00485 3.13821 3.13759 -0.00253 -3.13837 0.00214 0.00228 -3.14039 -3.13847 0.00163 0.00160 -3.14148 -3.14159 0.00150 -0.00035 -3.14044 3.14129 0.00005 0.00004 -3.14120 -0.00104 3.14020 -3.14151 -0.00028 -0.00006 -0.00002 0.00001 0.00005 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00065 0.00041 0.00065 0.00041 0.00063 0.00039 0.00032 0.00038 0.00036 0.00042 0.00048 0.00054 -0.00010 -0.00051 -0.00056 0.00001 0.00008 0.00014 0.00018 -0.00003 0.00001 -0.00002 -0.00004 0.00003 0.00001 0.00007 0.00010 0.00001 0.00004 -0.00005 -0.00005 0.00001 0.00002 -0.00001 -0.00001 -0.00004 -0.00004 -0.00003 -0.00001 -0.00003 -0.00001 -0.00006 -0.00006 -0.00001 -0.00001 0.00008 0.00006 0.00003 0.00001 0.00011 0.00007 0.00005 0.00001 -0.00008 -0.00007 -0.00001 0.00000 -0.00004 -0.00003 0.00000 0.00002 -0.00002 -0.00004 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00000 0.00001 0.00003 0.00001 0.00027 0.00016 0.00001 0.00001 -0.00008 0.00008 0.00009 0.00003 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00003 -0.00003 0.00001 -0.00001 0.00003 -0.00001 0.00002 -0.00005 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00014 0.00055 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0.00005 0.00003 0.00006 -0.00003 -0.00006 0.00000 -0.00002 -0.00008 -0.00006 0.00041 0.00029 0.00003 -0.00003 -0.00009 0.00010 0.00010 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00004 0.00001 0.00000 0.00004 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00004 0.00005 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00016 0.00039 -0.00019 -0.00056 0.00010 0.00009 0.00000 0.00000 -0.00022 -0.00052 -0.00037 -0.00001 -0.00003 0.00004 -0.00001 -0.00001 0.00002 0.00001 -0.00007 0.00006 -0.00004 0.00009 -0.00005 -0.00003 0.00005 -0.00002 0.00001 0.00001 -0.00002 0.00002 -0.00004 0.00002 0.00001 -0.00005 0.00004 0.00005 0.00001 -0.00006 -0.00004 0.00000 0.00004 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00002 -0.00353 -0.00440 -0.00363 -0.00450 -0.00355 -0.00442 -0.00111 -0.00101 -0.00097 -0.00087 -0.00152 -0.00142 -0.00004 -0.00068 -0.00072 -0.00026 -0.00022 -0.00006 -0.00010 -0.00004 -0.00007 0.00002 0.00001 0.00009 0.00008 0.00009 0.00007 -0.00002 -0.00004 -0.00007 -0.00019 0.00004 -0.00009 0.00002 0.00000 0.00005 0.00002 -0.00006 -0.00007 0.00006 0.00005 -0.00008 -0.00006 -0.00005 -0.00003 0.00011 0.00012 0.00007 0.00008 0.00004 0.00008 0.00001 0.00004 -0.00006 -0.00008 -0.00002 -0.00004 0.00001 0.00000 -0.00003 -0.00004 -0.00002 -0.00001 -0.00001 0.00000 0.00004 0.00005 0.00003 0.00005 -0.00002 -0.00003 0.00000 -0.00001 3.08018 3.08151 3.49218 3.54027 2.50132 2.69369 2.63665 1.95440 1.95385 2.60398 1.91859 1.92825 2.62276 1.92064 1.92088 2.65549 2.66072 2.66056 2.06815 2.65521 2.06889 2.69100 2.69921 2.06792 2.06579 2.74270 2.70093 2.67924 2.67677 2.72354 2.07283 2.62843 2.06793 2.07137 2.14994 1.82736 1.89336 1.87428 1.88166 1.80807 1.99589 2.02824 1.86855 1.88899 1.97212 2.13056 2.04211 2.11050 2.10548 2.11553 2.06218 2.06164 2.06298 2.15841 2.05293 2.10271 2.12727 2.06078 2.09815 2.12406 2.00523 2.19148 2.08648 2.10807 2.11449 2.06062 2.09963 2.10878 2.07478 2.01719 2.19129 2.07471 2.06735 2.13011 2.08573 2.10800 2.08075 2.09444 2.10251 2.08798 2.09269 2.11895 2.04711 2.11713 2.09003 2.08450 2.10866 0.26084 2.39176 -2.05103 0.07989 2.24383 -1.90844 -2.68499 0.43847 -0.31970 2.80376 1.66330 -1.49642 3.12725 3.08266 -0.05994 3.12347 -0.01899 -3.13740 0.00265 -0.00290 3.13716 -3.14013 0.00180 -0.00092 3.14101 3.13304 0.01586 0.01065 -3.10654 -3.13068 -0.00961 -0.00830 3.11277 -0.00333 -3.14097 3.11349 -0.02416 -0.00141 -3.14123 -3.12216 0.02121 3.13489 -0.01053 -0.00576 3.13200 -3.13235 0.00750 0.00819 -3.13514 -0.00480 3.13829 3.13760 -0.00249 -3.13843 0.00206 0.00226 -3.14043 -3.13847 0.00163 0.00157 -3.14152 3.14158 0.00149 -0.00035 -3.14044 3.14133 0.00010 0.00007 -3.14115 -0.00106 3.14016 -3.14151 -0.00029 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000008 0.008032 0.001345 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.666662e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 1 4 4 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 15 15 16 17 17 18 19 19 20 2 3 6 9 5 12 15 28 29 16 30 31 17 32 33 10 11 13 21 14 22 13 14 23 24 16 19 18 18 20 25 20 26 27 1.63 1.6307 1.8478 1.8733 1.3236 1.4255 1.3953 1.0342 1.0339 1.378 1.0153 1.0204 1.3879 1.0164 1.0165 1.4052 1.408 1.4079 1.0944 1.4051 1.0948 1.424 1.4284 1.0943 1.0932 1.4513 1.4292 1.4178 1.4165 1.4412 1.0969 1.3909 1.0943 1.0961 -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 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 A50 A51 A52 A53 2 2 2 3 3 6 5 4 1 1 28 16 16 30 17 17 32 1 1 10 9 9 13 9 9 14 4 4 13 10 10 12 11 11 12 5 5 16 7 7 15 8 8 18 16 16 17 15 15 20 17 17 19 1 1 1 1 1 1 4 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 18 18 18 19 19 19 20 20 20 3 6 9 6 9 9 12 15 28 29 29 30 31 31 32 33 33 10 11 11 13 21 21 14 22 22 13 14 14 12 23 23 12 24 24 16 19 19 15 18 18 18 20 20 17 25 25 20 26 26 19 27 27 123.1733 104.6777 108.4923 107.4206 107.8058 103.5897 114.3564 116.2097 107.0725 108.2609 113.0153 122.0726 117.0056 120.9205 120.636 121.2113 118.1526 118.1231 118.204 123.664 117.6267 120.4716 121.8863 118.0763 120.212 121.701 114.8903 125.5621 119.5476 120.7825 121.1534 118.0637 120.2994 120.827 118.8735 115.5736 125.551 118.8755 118.4523 122.0465 119.5012 120.7789 119.2178 120.0033 120.4653 119.633 119.9017 121.4057 117.2905 121.3037 119.7489 119.4324 120.8187 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D72 2 2 3 3 9 9 2 2 3 3 6 6 12 5 5 4 4 30 30 31 31 32 32 33 33 1 1 11 11 1 1 10 10 9 9 21 21 9 9 22 22 4 4 14 14 4 4 13 13 5 5 19 19 5 5 16 16 7 7 15 15 8 8 20 20 8 8 18 18 15 15 26 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 6 6 6 6 6 6 9 9 9 9 9 9 5 12 12 15 15 16 16 16 16 17 17 17 17 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 16 16 16 16 19 19 19 19 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 28 29 28 29 28 29 10 11 10 11 10 11 15 13 14 16 19 15 18 15 18 18 20 18 20 13 21 13 21 14 22 14 22 12 23 12 23 12 24 12 24 10 23 10 23 11 24 11 24 7 18 7 18 20 26 20 26 17 25 17 25 16 25 16 25 19 27 19 27 17 27 17 15.1475 137.2899 -117.3074 4.835 128.7655 -109.0921 -153.775 25.1806 -18.2622 160.6934 95.3874 -85.657 179.1804 176.6623 -3.3934 178.9766 -1.0757 -179.7566 0.1572 -0.1637 179.75 -179.9171 0.1027 -0.0576 179.9622 179.505 0.9049 0.6109 -177.9892 -179.3706 -0.5397 -0.4773 178.3535 -0.1922 -179.9644 178.3868 -1.3854 -0.0775 -179.9749 -178.8899 1.2127 179.6209 -0.6001 -0.3271 179.452 -179.4765 0.4229 0.4654 -179.6352 -0.2778 179.8063 179.7708 -0.1452 -179.8156 0.1228 0.1306 -179.931 -179.8212 0.0934 0.0916 -179.9937 180.0002 0.0858 -0.0198 -179.9342 179.9827 0.0029 0.0024 -179.9775 -0.0595 179.92 -179.9955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 278.22569999999985 AuxInfo=1/0/N:20,13,14,10,11,19,18,17,12,9,16,15,8,7,6,4,5,2,3,1/E:(2,3)(4,5)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.2,18.1,19.1/rA:33SO1O1N2N2NNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;;s4;s1;;;s1;s9;s9;s4;s10s12;s11s12;s5;s7s15;s8;s16s17;s15;s17s19;s10;s11;s13;s14;s18;s19;s20;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.456217 0.000000 1.456212 2.519466 0.000000 5.934159 6.540782 6.543990 0.000000 6.471931 6.965276 6.968183 1.253543 0.000000 1.708703 2.577937 2.576241 6.481098 7.273710 0.000000 8.269526 9.082969 8.381744 3.296940 2.838393 8.962907 0.000000 12.021672 12.494898 12.512086 6.143217 5.600804 12.616420 4.850872 0.000000 1.746128 2.602618 2.604817 4.188032 4.765739 2.665530 6.644490 10.285382 0.000000 2.726164 3.852432 2.961564 3.693484 4.267436 3.455780 5.632904 9.676801 1.394975 0.000000 2.725549 2.957655 3.853758 3.693943 4.268533 3.455894 6.597964 9.660273 1.394791 2.416012 0.000000 4.535773 5.182210 5.185432 1.398387 2.173961 5.143464 4.251963 7.520425 2.789645 2.415851 2.415963 0.000000 4.024274 4.988261 4.338642 2.418589 3.036119 4.649488 4.323761 8.308044 2.416079 1.394895 2.789790 1.394737 0.000000 4.023803 4.334617 4.990350 2.419240 3.037583 4.649562 5.522457 8.288770 2.415894 2.789670 1.394879 1.394827 2.415916 0.000000 7.857924 8.346732 8.349766 2.179736 1.405525 8.583679 2.440925 4.195422 6.137174 5.585912 5.586875 3.440482 4.276483 4.277691 0.000000 8.646258 9.292512 8.965343 3.050346 2.432698 9.335243 1.412421 3.705188 6.941663 6.151354 6.605473 4.287646 4.789339 5.360062 1.392639 0.000000 10.619339 11.096662 11.110220 4.766860 4.190645 11.247601 3.700728 1.410176 8.886104 8.290045 8.277531 6.131660 6.931200 6.916203 2.785246 2.416106 0.000000 10.015060 10.635709 10.357165 4.277521 3.703505 10.658074 2.421373 2.429614 8.298203 7.524778 7.893393 5.592561 6.150639 6.596450 2.411884 1.394751 1.394943 0.000000 8.610646 8.922336 9.263254 3.026498 2.409855 9.301521 3.713614 3.704824 6.907327 6.576883 6.113497 4.257588 5.335063 4.752071 1.392790 2.416213 2.416021 2.789706 0.000000 9.984337 10.313903 10.616064 4.260553 3.688573 10.628543 4.202116 2.429103 8.269508 7.876413 7.486592 5.569556 6.584439 6.112764 2.412019 2.789785 1.394874 2.415908 1.394752 0.000000 2.891271 4.206831 2.612329 4.557489 5.079662 3.536142 6.015598 10.354570 2.167453 1.086343 3.408620 3.391809 2.141072 3.875817 6.345332 6.735395 8.987944 8.102463 7.439237 8.696286 0.000000 2.890651 2.608216 4.207323 4.557867 5.081034 3.536682 7.569187 10.326567 2.167455 3.408733 1.086298 3.391740 3.875884 2.140817 6.346535 7.464668 8.966940 8.706789 6.694852 8.056634 4.320750 0.000000 4.875224 5.944269 4.950825 2.660081 3.160346 5.434206 3.646313 7.995943 3.397447 2.149067 3.876725 2.160514 1.086973 3.404602 4.189862 4.379232 6.664563 5.711601 5.414574 6.539196 2.452175 4.962845 0.000000 4.874661 4.946467 5.946037 2.660950 3.162683 5.434436 5.860357 7.959986 3.397301 3.876620 2.149117 2.160511 3.404541 1.086986 4.191868 5.431999 6.636518 6.538742 4.339074 5.663698 4.962791 2.451915 4.308752 0.000000 10.711757 11.420396 10.949087 5.107522 4.585344 11.331087 2.644997 2.658059 9.019045 8.128356 8.732736 6.374486 6.761324 7.476983 3.398743 2.156185 2.155086 1.088038 3.877743 3.401542 8.596912 9.598186 6.176005 7.504247 0.000000 8.266164 8.421631 9.046758 3.142018 2.643706 8.964124 4.598112 4.575657 6.619527 6.511116 5.655385 4.159473 5.397744 4.327167 2.160407 3.404818 3.397290 3.876556 1.086886 2.148898 7.462750 6.088453 5.687959 3.712530 4.964588 0.000000 10.649149 10.869978 11.371211 5.073510 4.555329 11.270467 5.289173 2.669982 8.960969 8.691514 8.058038 6.328664 7.444329 6.693853 3.392860 3.876809 2.162254 3.405714 2.147318 1.087081 9.565131 8.515282 7.488822 6.095606 4.305607 2.461251 0.000000 2.367387 2.698125 3.406635 7.014352 7.836013 1.027308 9.702051 13.107389 3.334238 4.308686 3.795534 5.708681 5.413015 5.014197 9.123763 9.965453 11.751928 11.259542 9.720838 11.043642 4.512567 3.595635 6.264779 5.641995 11.983595 9.289882 11.608868 0.000000 2.367289 3.408492 2.695705 7.014576 7.835809 1.027294 9.258681 13.116510 3.334237 3.795442 4.308909 5.708960 5.014305 5.413352 9.123642 9.756438 11.758613 11.078597 9.934388 11.235593 3.594965 4.513144 5.641933 6.265310 11.677037 9.681294 11.930500 1.721850 0.000000 9.048820 9.932585 9.059325 4.252608 3.849541 9.703970 1.011231 4.948244 7.469724 6.368429 7.518287 5.174425 5.103553 6.481741 3.351559 2.110324 4.012652 2.623958 4.522696 4.783794 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1.093170 3.831884 4.332638 6.581028 5.749444 5.021071 6.265589 5.035927 2.540648 4.333518 0.000000 11.245140 11.450485 12.202345 5.748982 4.586751 11.798828 2.699841 2.684414 9.462587 9.355642 8.474170 6.896813 8.133785 7.113925 3.473932 2.179730 2.181447 1.096895 3.936647 3.469773 10.312176 8.881706 8.225639 6.363807 0.000000 8.417791 9.254076 8.851506 2.498772 2.747073 9.029886 4.589714 4.607319 6.569830 5.794552 6.290380 3.866176 4.387288 5.025832 2.162045 3.458248 3.454484 3.933626 1.094297 2.171123 6.436825 7.210431 3.928728 5.110915 5.030520 0.000000 10.915964 11.683418 11.368499 4.887928 4.672901 11.487628 5.329562 2.669713 9.056325 8.315460 8.661033 6.304312 6.907981 7.322599 3.456291 3.952116 2.198007 3.461858 2.167556 1.096122 8.939780 9.501838 6.407294 7.183778 4.367659 2.521055 0.000000 2.367650 2.651494 3.431745 7.510815 8.089406 1.034174 9.761216 13.614160 3.641837 4.641236 4.115702 6.143987 5.810931 5.404378 9.442964 10.233249 12.243546 11.615166 10.237248 11.596115 4.767622 3.820507 6.695170 6.056925 12.289716 9.839824 12.272119 0.000000 2.383350 3.522260 2.723174 7.252219 8.071339 1.033883 10.108521 13.482111 3.502968 4.000100 4.444588 5.932065 5.241305 5.587310 9.369728 10.356025 12.128949 11.690355 9.943567 11.304883 3.791921 4.570408 5.921842 6.445146 12.479413 9.381741 11.850394 1.724675 0.000000 9.547469 9.499642 10.699713 5.046777 3.723445 10.101293 1.015273 5.048348 7.917901 8.149148 6.724459 5.769455 7.166657 5.509768 3.371707 2.101251 4.096463 2.691101 4.573009 4.867905 9.203798 6.901974 7.583738 4.550631 2.515253 5.504093 5.949237 10.445888 10.903331 0.000000 7.798932 7.831251 8.933719 3.541611 2.274479 8.394984 1.020384 5.754094 6.148524 6.398562 4.977117 4.062913 5.478155 3.740065 2.559191 2.053495 4.513152 3.344016 3.979888 4.763874 7.463445 5.235638 5.995799 2.804974 3.709840 4.657538 5.844394 8.784406 9.182501 1.771052 0.000000 12.887778 13.481001 13.490298 6.811450 6.214941 13.439729 5.783851 1.016359 11.014612 10.441237 10.408270 8.226617 9.045593 9.012257 4.825831 4.553217 2.096879 3.360753 4.019764 2.637347 11.161260 11.111994 8.675923 8.627969 3.697612 4.751881 2.428741 14.140895 13.896854 6.019832 6.603030 0.000000 13.028152 13.429219 13.805567 7.099751 6.214509 13.574468 5.025095 1.016488 11.177494 10.813395 10.374153 8.440414 9.469403 8.972264 4.854428 4.071481 2.102772 2.662285 4.544476 3.373404 11.650299 10.932913 9.292243 8.393757 2.473934 5.510286 3.684809 14.174780 14.142233 4.983483 5.979022 1.743882 0.000000 1.1651623 0.0926225 0.0877007 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= 218 218 218 218 218 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 11325 NPrTT= 57749 LenC2= 8913 LenP2D= 28176. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 3.65D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 218 219 219 220 220 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1285.20922446986 -1285.35750965660 -0.148285186745 -1285.13319110422 0.224318552385 -1284.17371787610 0.959473228115 -1285.71442787265 -1.540709996549 -1285.34901260322 0.365415269432 -1285.79896014023 -0.449947537008 -1285.82865554704 -0.029695406814 -1285.83102803289 -0.002372485846 -1285.83172665325 -0.000698620362 -1285.83174109185 -0.000014438600 -1285.83174740047 -0.000006308625 -1285.83151115026 0.000236250215 -1285.83150983889 0.000001311370 -1285.83151203651 -0.000002197618 -1285.83151210244 -0.000000065929 -1285.83151217808 -0.000000075641 -1285.83151218502 -0.000000006939 -1285.83151218544 -0.000000000427 -1285.83151218547 -0.000000000025 -1285.83151218547 -0.000000000006 -1285.83151219 21 1.282850205849e+03 -6.157098463043e+03 2.018374253051e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 939524096 MDV= 561337145 LenX= 561337145 LenY= 561281948 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.85860976e+00 -4.52080462e-01 -1.61706990e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.053938318 0.005430800 -0.093144778 0.048407331 0.145781759 0.074519188 0.042964452 -0.153912007 0.060578079 0.015917605 0.003334602 -0.038099259 -0.013416315 -0.008389822 0.039323171 0.027191736 0.001658664 -0.044469885 -0.000644421 0.013369093 -0.000321497 0.011300096 -0.000984410 0.001659707 -0.046037620 0.000688550 -0.005028415 0.002596242 -0.010056924 -0.001756388 0.002684341 0.009932118 -0.000913003 0.025814288 0.000969545 -0.005948540 0.001357536 -0.009801846 -0.001726620 0.001888716 0.010675176 -0.001252304 -0.019498612 0.015940044 0.007570456 0.005147308 -0.037396406 0.001686081 -0.033119364 -0.001962483 -0.004954880 -0.006697959 -0.006799960 -0.000741256 -0.004935493 0.004832992 -0.000847848 0.003883799 0.020350922 0.001872596 0.005167867 -0.004055055 0.002614737 0.005273002 0.003605776 0.002992062 -0.003699037 -0.004082476 -0.001218087 -0.003846212 0.003660862 -0.000261477 -0.002328075 -0.005365639 -0.000731595 0.004729837 0.003419383 0.001057490 -0.003680804 0.004702071 -0.000240117 -0.003985773 -0.000237107 0.003741510 -0.003940933 0.000045218 0.003796374 -0.000218793 -0.002594535 0.000040757 0.002279710 -0.003365028 0.001172517 -0.003050481 0.001668191 -0.000418854 -0.003565656 -0.001062070 -0.000549922 0.153912007 0.029127158 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1285.94964362294 -1285.94966415198 -0.000020529044 -1285.94965949685 0.000004655131 -1285.94966444209 -0.000004945236 -1285.94966457804 -0.000000135957 -1285.94966461494 -0.000000036895 -1285.94966461798 -0.000000003046 -1285.94966461812 -0.000000000135 -1285.94966461813 -0.000000000008 -1285.94966461813 0.000000000002 -1285.94966462 10 1.280731909327e+03 -6.043713057207e+03 1.963724380919e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 939524096 MDV= 561337145 LenX= 561337145 LenY= 561281948 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 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 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 V V V V V V V V V V V V V V V -88.301327 -18.759834 -18.759393 -14.036239 -14.035175 -14.023870 -14.023046 -14.019424 -9.975198 -9.969741 -9.953044 -9.944827 -9.931703 -9.928885 -9.927912 -9.918014 -9.917929 -9.914102 -9.912294 -9.910082 -7.892099 -5.911748 -5.910678 -5.909131 -0.972714 -0.931263 -0.876596 -0.868082 -0.855719 -0.811227 -0.801618 -0.768018 -0.736169 -0.695323 -0.688354 -0.680137 -0.641075 -0.606511 -0.577132 -0.570416 -0.554012 -0.523004 -0.509181 -0.502914 -0.487037 -0.471948 -0.469994 -0.463667 -0.441619 -0.433049 -0.422092 -0.405815 -0.401562 -0.393635 -0.391641 -0.384912 -0.384017 -0.377403 -0.360268 -0.357949 -0.335279 -0.327286 -0.319063 -0.313009 -0.307281 -0.271155 -0.266647 -0.246002 -0.244930 -0.243003 -0.235927 -0.234394 -0.223954 -0.199117 -0.179601 -0.178505 -0.113334 -0.076395 -0.055634 -0.049733 -0.030521 -0.009838 0.006422 0.009237 0.016528 0.038234 0.054149 0.062342 0.081874 0.088283 0.096816 0.102168 0.111954 0.113077 0.129093 0.144550 0.147640 0.157478 0.160673 0.162281 0.178987 0.189057 0.189684 0.199579 0.207702 0.218807 0.232872 0.246887 0.254446 0.264733 0.269871 0.283417 0.288193 0.292907 0.302983 0.319525 0.321431 0.324215 0.327389 0.336321 0.339313 0.343186 0.350182 0.356689 0.365221 0.371608 0.380830 0.383506 0.387737 0.391174 0.396665 0.398574 0.400766 0.404434 0.411863 0.414755 0.418710 0.426892 0.430549 0.433326 0.444922 0.450969 0.463551 0.468400 0.476973 0.477666 0.489542 0.500639 0.508041 0.536977 0.544458 0.559949 0.576200 0.579438 0.600632 0.607431 0.615056 0.625800 0.635509 0.636226 0.641848 0.642976 0.649497 0.661749 0.679425 0.691095 0.702667 0.709339 0.725012 0.765470 0.770837 0.791221 0.795852 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74105 1.22736 0.97785 1.00509 1.14689 0.58528 1.79843 1.79525 1.79691 0.20918 0.21009 0.20758 0.71577 0.66998 0.71419 0.52210 0.47303 0.26163 1.13287 0.85891 0.97909 1.01528 1.22994 1.12773 0.90392 0.50473 0.44999 0.34414 1.13287 0.85890 0.97942 1.01293 1.19732 1.18596 0.87812 0.48673 0.48726 0.32475 1.15991 0.83002 0.89524 0.86269 0.92349 0.85836 1.06903 0.07795 0.29165 0.18137 1.15983 0.83012 0.89045 0.82055 0.95986 0.82115 1.09265 0.08295 0.29291 0.17553 1.15967 0.83075 0.85832 0.86631 1.11614 0.88717 0.96916 0.49463 0.31331 0.22034 1.15903 0.83137 0.81496 0.75703 1.00204 1.19185 0.96375 0.22871 0.52713 0.18722 1.15904 0.83139 0.81361 0.76147 0.95693 1.20177 0.99288 0.18979 0.54353 0.23924 1.17445 0.81391 0.75225 0.58448 0.76829 0.85534 0.94980 -0.07648 0.25031 -0.01920 1.17438 0.81407 0.75477 0.53939 0.93169 0.75290 0.93229 0.01938 0.21850 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0.18804 0.49427 0.19267 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 29 30 31 32 33 S O O N N N N N C C C C C C C C C C C C H H H H H H H H H H H H H 0.942356 -0.546582 -0.544276 -0.149722 -0.125995 -0.715808 -0.663075 -0.689644 -0.053142 -0.221122 -0.215645 0.191580 -0.337571 -0.277756 -0.012675 0.380411 0.588765 -0.594399 -0.233419 -0.443749 0.283401 0.274865 0.258510 0.256858 0.216367 0.273778 0.221737 0.334959 0.326937 0.305566 0.337206 0.318228 0.313055 0.00000 -4.01726909e+00 1.19690951e+00 8.01020675e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -10.2109 3.0422 2.0360 10.8472 -91.2072 -134.8694 -110.0251 21.7363 -1.2104 -4.5065 20.8267 -22.8355 2.0088 21.7363 -1.2104 -4.5065 -676.3164 65.0518 95.4758 -45.2039 197.0724 51.6706 -117.1923 26.0291 22.8685 7.1535 -10652.5213 -356.1095 -949.8709 1219.2291 570.7699 261.1462 29.4905 244.9903 -14.1618 -2545.1788 -2327.6309 -262.5370 -102.8494 84.9393 150.5436 0 -1285.9496646 7.842E-9 1.571E-5 15.4841139,-16.977642,1.4935281,16.160429,-0.8998695,-3.3504852 C01 [X(C12H13N5O2S1)] -4.0172691 1.1969095 0.8010207 @ 0.000079638 -0.000055690 0.000039775 -0.000019108 0.000037244 -0.000048302 -0.000014734 0.000012187 0.000016499 -0.000009210 0.000005630 0.000001812 -0.000001898 -0.000003085 -0.000005831 -0.000030675 0.000011736 0.000002270 0.000004738 -0.000006026 0.000001337 0.000001278 -0.000000819 -0.000000893 -0.000065580 -0.000004771 -0.000010609 0.000017567 -0.000001876 0.000007210 0.000019112 0.000006670 0.000003145 0.000003767 0.000003379 0.000003829 -0.000008810 -0.000002407 0.000003089 -0.000011369 0.000000187 -0.000005897 0.000017849 -0.000000349 0.000012265 -0.000009539 0.000004460 -0.000007617 -0.000007424 0.000002342 -0.000000902 0.000000296 -0.000002891 -0.000001357 -0.000007501 -0.000000027 -0.000008150 0.000005319 0.000000692 -0.000002083 -0.000001782 0.000001930 -0.000000937 -0.000004247 -0.000002768 0.000002252 0.000003424 -0.000000496 -0.000002098 0.000003763 -0.000005045 0.000003587 0.000001675 -0.000002235 0.000000588 0.000000907 0.000002721 -0.000002883 0.000002097 0.000001486 -0.000002706 0.000015353 -0.000007621 0.000011928 0.000018309 0.000003122 -0.000003777 -0.000002930 0.000001500 0.000000080 -0.000002784 -0.000000349 -0.000001094 0.000001681 0.000000511 -0.000002919 0.000000818 0.000000657 -0.000001610 278.22569999999985 AuxInfo=1/0/N:20,13,14,10,11,19,18,17,12,9,16,15,8,7,6,4,5,2,3,1/E:(2,3)(4,5)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.2,18.1,19.1/rA:33SO1O1N2N2NNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;;s4;s1;;;s1;s9;s9;s4;s10s12;s11s12;s5;s7s15;s8;s16s17;s15;s17s19;s10;s11;s13;s14;s18;s19;s20;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000066895 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C12H13N5O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 278.22569999999985 0 1 AuxInfo=1/0/N:20,13,14,10,11,19,18,17,12,9,16,15,8,7,6,4,5,2,3,1/E:(2,3)(4,5)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.2,18.1,19.1/rA:33SO1O1N2N2NNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;;s4;s1;;;s1;s9;s9;s4;s10s12;s11s12;s5;s7s15;s8;s16s17;s15;s17s19;s10;s11;s13;s14;s18;s19;s20;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26565.inp" -scrdir="/scratch/" chk=000066895-Freq.chk nprocshared=8 mem=31GB #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 000066895 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 32 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 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 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 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 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| 0.000129 0.000039 0.108683 0.030179 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.409952e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1513.3070793551 234 544 234 76 76 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 33 33 33 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 0 0 0 0 0 278.22569999999985 AuxInfo=1/0/N:20,13,14,10,11,19,18,17,12,9,16,15,8,7,6,4,5,2,3,1/E:(2,3)(4,5)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.2,18.1,19.1/rA:33SO1O1N2N2NNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;;s4;s1;;;s1;s9;s9;s4;s10s12;s11s12;s5;s7s15;s8;s16s17;s15;s17s19;s10;s11;s13;s14;s18;s19;s20;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.630006 0.000000 1.630698 2.867912 0.000000 6.082169 6.801883 6.730717 0.000000 6.814036 7.286220 7.661216 1.323624 0.000000 1.847764 2.756349 2.806703 6.769524 7.466445 0.000000 8.768164 8.841287 9.857498 4.034027 2.710568 9.347539 0.000000 12.408221 12.905145 13.108091 6.387784 5.630917 12.963487 4.883472 0.000000 1.873272 2.846581 2.834881 4.209557 4.969831 2.924036 7.075042 10.542112 0.000000 2.822322 4.084301 3.082044 3.714186 4.769246 3.741590 7.217279 10.083518 1.405242 0.000000 2.825733 3.129694 4.100263 3.798477 4.205416 3.642239 5.952336 9.832389 1.408012 2.480073 0.000000 4.661613 5.400569 5.387147 1.425456 2.310877 5.411329 4.805671 7.770367 2.788389 2.462126 2.457540 0.000000 4.130004 5.213456 4.474356 2.401745 3.583414 4.934348 6.188333 8.713185 2.406601 1.407900 2.839622 1.424005 0.000000 4.133401 4.509849 5.224035 2.537806 2.803270 4.861662 4.668321 8.427759 2.412237 2.849134 1.405059 1.428368 2.464578 0.000000 8.183363 8.678682 8.965606 2.308723 1.395301 8.801910 2.431209 4.238708 6.325975 6.000741 5.600201 3.590800 4.710123 4.197802 0.000000 9.106144 9.399105 10.032526 3.609195 2.408652 9.696872 1.377953 3.731869 7.302589 7.177309 6.371341 4.717551 5.972387 4.987495 1.451350 0.000000 11.025226 11.519323 11.747837 5.027181 4.243041 11.596252 3.731923 1.387903 9.161195 8.734983 8.445193 6.396016 7.379008 7.040749 2.850998 2.460294 0.000000 10.489454 10.811943 11.367173 4.784853 3.712894 11.060375 2.445847 2.438184 8.667353 8.453252 7.776634 6.012058 7.184794 6.385426 2.478545 1.417799 1.416482 0.000000 8.891966 9.576438 9.476042 2.811086 2.511692 9.498325 3.727689 3.706887 7.019847 6.424621 6.527771 4.235536 5.034896 5.170749 1.429243 2.480439 2.449733 2.839781 0.000000 10.281789 10.943549 10.857472 4.200101 3.766479 10.864652 4.233462 2.440543 8.409261 7.804473 7.884124 5.623313 6.408437 6.509720 2.459511 2.856139 1.441237 2.474928 1.390911 0.000000 2.930328 4.391287 2.604405 4.593934 5.739533 3.807097 8.257767 10.874814 2.175373 1.094418 3.461801 3.464548 2.192664 3.942896 6.901829 8.142522 9.554876 9.374512 7.177521 8.530335 0.000000 2.930292 2.680088 4.423360 4.716683 4.910725 3.626032 6.249312 10.468945 2.175428 3.459943 1.094812 3.461362 3.933830 2.188491 6.288726 6.872305 9.091633 8.289558 7.343134 8.662280 4.346435 0.000000 5.006934 6.194214 5.084970 2.559821 3.873856 5.759962 6.576456 8.460781 3.413638 2.184884 3.933422 2.165977 1.094292 3.444235 4.753271 6.133483 7.190496 7.208566 4.758303 6.065605 2.552232 5.027796 0.000000 5.003569 5.123248 6.208796 2.792608 2.515252 5.640947 3.787922 7.949774 3.415107 3.942085 2.177938 2.177896 3.448222 1.093170 3.831884 4.332639 6.581029 5.749445 5.021072 6.265589 5.035927 2.540648 4.333518 0.000000 11.245139 11.450484 12.202344 5.748982 4.586750 11.798827 2.699841 2.684414 9.462587 9.355642 8.474169 6.896813 8.133785 7.113925 3.473932 2.179729 2.181447 1.096895 3.936647 3.469773 10.312176 8.881706 8.225639 6.363807 0.000000 8.417791 9.254076 8.851506 2.498771 2.747074 9.029886 4.589714 4.607320 6.569830 5.794552 6.290380 3.866176 4.387288 5.025832 2.162045 3.458249 3.454484 3.933627 1.094298 2.171124 6.436825 7.210430 3.928728 5.110916 5.030521 0.000000 10.915965 11.683419 11.368499 4.887928 4.672902 11.487628 5.329562 2.669713 9.056326 8.315460 8.661034 6.304312 6.907982 7.322599 3.456291 3.952116 2.198007 3.461858 2.167556 1.096122 8.939780 9.501838 6.407294 7.183779 4.367659 2.521056 0.000000 2.367649 2.651495 3.431746 7.510815 8.089407 1.034174 9.761216 13.614160 3.641836 4.641236 4.115702 6.143987 5.810931 5.404378 9.442964 10.233250 12.243546 11.615166 10.237248 11.596116 4.767622 3.820507 6.695171 6.056925 12.289716 9.839824 12.272119 0.000000 2.383350 3.522260 2.723174 7.252220 8.071339 1.033883 10.108521 13.482112 3.502968 4.000100 4.444588 5.932065 5.241305 5.587310 9.369728 10.356025 12.128949 11.690355 9.943567 11.304883 3.791921 4.570408 5.921843 6.445146 12.479413 9.381741 11.850395 1.724675 0.000000 9.547469 9.499642 10.699713 5.046778 3.723445 10.101293 1.015274 5.048348 7.917902 8.149148 6.724458 5.769455 7.166657 5.509769 3.371708 2.101251 4.096464 2.691102 4.573008 4.867905 9.203798 6.901974 7.583738 4.550632 2.515253 5.504094 5.949238 10.445888 10.903331 0.000000 7.798932 7.831251 8.933719 3.541611 2.274478 8.394983 1.020384 5.754094 6.148524 6.398562 4.977117 4.062913 5.478155 3.740065 2.559191 2.053495 4.513151 3.344016 3.979888 4.763874 7.463445 5.235638 5.995799 2.804975 3.709839 4.657538 5.844394 8.784406 9.182501 1.771052 0.000000 12.887778 13.481001 13.490298 6.811449 6.214941 13.439729 5.783851 1.016358 11.014613 10.441238 10.408270 8.226617 9.045593 9.012257 4.825830 4.553216 2.096878 3.360753 4.019765 2.637347 11.161260 11.111993 8.675923 8.627969 3.697612 4.751882 2.428741 14.140895 13.896855 6.019832 6.603029 0.000000 13.028152 13.429219 13.805567 7.099752 6.214509 13.574468 5.025096 1.016488 11.177495 10.813396 10.374153 8.440414 9.469403 8.972264 4.854429 4.071481 2.102772 2.662285 4.544476 3.373404 11.650299 10.932913 9.292243 8.393758 2.473935 5.510287 3.684809 14.174780 14.142233 4.983483 5.979022 1.743882 0.000000 C12H13N5O2S 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 0 0 0 0 0 278.22569999999985 AuxInfo=1/0/N:20,13,14,10,11,19,18,17,12,9,16,15,8,7,6,4,5,2,3,1/E:(2,3)(4,5)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.2,18.1,19.1/rA:33SO1O1N2N2NNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;;s4;s1;;;s1;s9;s9;s4;s10s12;s11s12;s5;s7s15;s8;s16s17;s15;s17s19;s10;s11;s13;s14;s18;s19;s20;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1651622 0.0926225 0.0877007 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= 11325 NPrTT= 57749 LenC2= 8913 LenP2D= 28176. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 3.65D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 218 218 219 219 219 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1285.30952646635 -1285.46149216341 -0.151965697056 -1284.96915840885 0.492333754556 -1285.36396955393 -0.394811145085 -1285.89733804065 -0.533368486715 -1285.90395716380 -0.006619123151 -1285.93407578446 -0.030118620659 -1285.94784441446 -0.013768629999 -1285.94922795338 -0.001383538925 -1285.94947240862 -0.000244455236 -1285.94950991085 -0.000037502233 -1285.94951399559 -0.000004084735 -1285.94951735880 -0.000003363216 -1285.94964111862 -0.000123759816 -1285.94964135064 -0.000000232023 -1285.94964104393 0.000000306713 -1285.94964146545 -0.000000421522 -1285.94964149931 -0.000000033859 -1285.94964150017 -0.000000000861 -1285.94964150049 -0.000000000321 -1285.94964150059 -0.000000000099 -1285.94964150057 0.000000000016 -1285.94964150 22 1.280732056182e+03 -6.043713330361e+03 1.963724553324e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676624. IVT= 186544 IEndB= 186544 NGot= 4160749568 MDV= 3782561765 LenX= 3782561765 LenY= 3782506568 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= 27495 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 4160749000 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384500076. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.20D-14 1.00D-09 XBig12= 3.52D+03 4.11D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 9.96D+02 6.57D+00. 99 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 3.66D+00 2.74D-01. 99 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 3.56D-03 5.95D-03. 86 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 1.17D-06 1.01D-04. 18 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 1.08D-10 8.97D-07. 3 vectors produced by pass 6 Test12= 1.20D-14 1.00D-09 XBig12= 1.01D-14 1.41D-08. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 503 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 285.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 557.649 2.115 199.976 -0.490 0.034 97.937 1213.946 36.019 495.651 21.955 0.660 179.892 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1606.300S 2017-05-30T14:39:37.000+02:00 -88.30133 -18.75984 -18.75939 -14.03624 -14.03517 -14.02387 -14.02304 -14.01943 -9.97519 -9.96974 -9.95303 -9.94482 -9.93171 -9.92888 -9.92791 -9.91801 -9.91792 -9.91410 -9.91229 -9.91008 -7.89210 -5.91175 -5.91068 -5.90913 -0.97271 -0.93126 -0.87660 -0.86808 -0.85572 -0.81123 -0.80161 -0.76802 -0.73617 -0.69532 -0.68835 -0.68014 -0.64107 -0.60651 -0.57713 -0.57041 -0.55401 -0.52300 -0.50918 -0.50291 -0.48703 -0.47195 -0.47000 -0.46367 -0.44162 -0.43305 -0.42209 -0.40581 -0.40156 -0.39363 -0.39164 -0.38491 -0.38402 -0.37740 -0.36026 -0.35795 -0.33528 -0.32729 -0.31906 -0.31301 -0.30728 -0.27115 -0.26665 -0.24600 -0.24493 -0.24300 -0.23593 -0.23439 -0.22395 -0.19911 -0.17960 -0.17850 -0.11333 -0.07639 -0.05563 -0.04973 -0.03052 -0.00984 0.00642 0.00924 0.01652 0.03824 0.05415 0.06234 0.08188 0.08828 0.09682 0.10217 0.11195 0.11308 0.12909 0.14456 0.14764 0.15747 0.16068 0.16229 0.17900 0.18905 0.18969 0.19958 0.20770 0.21881 0.23289 0.24690 0.25448 0.26475 0.26989 0.28342 0.28820 0.29292 0.30301 0.31953 0.32145 0.32420 0.32740 0.33632 0.33932 0.34320 0.35018 0.35669 0.36522 0.37161 0.38080 0.38352 0.38775 0.39118 0.39667 0.39858 0.40076 0.40446 0.41188 0.41479 0.41872 0.42689 0.43055 0.43333 0.44493 0.45096 0.46356 0.46841 0.47697 0.47768 0.48953 0.50064 0.50803 0.53696 0.54445 0.55995 0.57620 0.57943 0.60062 0.60743 0.61504 0.62580 0.63550 0.63621 0.64185 0.64295 0.64947 0.66175 0.67943 0.69109 0.70268 0.70932 0.72499 0.76544 0.77084 0.79120 0.79585 0.80357 0.81963 0.84134 0.86106 0.88104 0.88868 0.90583 0.92475 0.93173 0.93768 0.95343 0.96509 0.97300 0.99088 0.99776 1.01791 1.03121 1.04586 1.05755 1.07735 1.10436 1.11960 1.13002 1.19065 1.19887 1.22374 1.25055 1.28077 1.33460 1.35066 1.40134 1.42814 1.44691 1.46849 1.51017 1.54322 1.58014 5.04435 5.06256 5.10511 7.35811 22.25671 22.26963 22.53020 22.54299 22.56147 22.57209 22.61956 22.65310 22.69441 22.69851 22.76132 22.76558 31.38689 31.45960 31.48862 31.50966 31.60754 41.43548 41.44740 191.59797 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 29 30 31 32 33 S O O N N N N N C C C C C C C C C C C C H H H H H H H H H H H H H 0.942160 -0.546586 -0.544226 -0.149715 -0.125970 -0.715784 -0.663030 -0.689648 -0.053012 -0.221110 -0.215617 0.191548 -0.337516 -0.277723 -0.012557 0.380476 0.588752 -0.594517 -0.233565 -0.443729 0.283383 0.274824 0.258500 0.256836 0.216387 0.273760 0.221739 0.334960 0.326942 0.305564 0.337203 0.318222 0.313050 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 19 20 S O O N N N N N C C C C C C C C C C C C 0.942160 -0.546586 -0.544226 -0.149715 -0.125970 -0.053881 -0.020263 -0.058377 -0.053012 0.062273 0.059208 0.191548 -0.079016 -0.020887 -0.012557 0.380476 0.588752 -0.378131 0.040195 -0.221990 0.00000 4.08286150e+00 4.93267804e-01 1.13967879e+00 5.57648543e+02 2.11524230e+00 1.99975648e+02 -4.89564860e-01 3.43527034e-02 9.79370086e+01 -5.5744 -1.6590 0.0003 0.0005 0.0015 4.1894 8.2658 22.0214 32.2916 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.8822 21.5402 32.2662 48.5309 74.8716 99.6470 124.5922 131.8362 153.9848 198.6283 207.1687 220.6575 238.8830 264.4997 282.0339 299.6687 325.1781 345.8893 352.2631 381.5205 414.1691 416.1034 421.3465 424.6243 446.5530 448.2882 465.6243 482.1029 503.2733 527.6534 543.9325 577.8239 618.1111 635.7260 646.1141 652.4227 730.7977 736.6172 749.1529 792.7625 792.9737 806.8225 810.8711 838.7372 841.7002 861.6192 893.7474 906.4791 944.6259 974.3671 976.7072 983.4044 985.4657 1013.5708 1045.1463 1066.7426 1078.3869 1103.5829 1121.1481 1148.7419 1183.1750 1242.7958 1264.4476 1273.8573 1287.7981 1326.2282 1358.5128 1385.3203 1408.4085 1428.4101 1455.3654 1500.8905 1508.6033 1532.1245 1557.7241 1573.0151 1587.3008 1598.0163 1640.0880 1648.0498 3123.1141 3131.5489 3151.7786 3153.8757 3167.5513 3172.6585 3177.4183 3361.2092 3514.9756 3529.6453 3557.2577 3685.9676 3697.4228 5.3807 3.9552 4.9621 6.3136 5.0625 1.6352 7.3192 4.4373 9.0021 5.7028 4.2553 5.9083 8.4467 2.6566 5.1998 8.8761 3.4636 3.4248 5.9006 4.0736 1.3199 2.4849 6.1639 1.1868 1.3846 3.7331 2.9432 3.2384 5.5290 6.3216 2.9622 5.3925 7.1814 1.5102 2.0392 6.0816 3.0896 6.2400 2.2808 2.1333 6.9206 1.6148 3.4988 1.2622 2.2507 1.6136 6.8897 4.1524 2.5798 1.3386 1.3765 3.0736 1.5484 1.5304 2.5615 1.4571 1.3772 1.3884 1.6660 1.2724 1.8313 2.1262 2.8762 1.5016 1.6115 7.1684 2.9861 5.9762 4.4882 5.8647 2.3750 3.7242 3.7870 1.0862 4.5809 5.8079 5.7293 1.5499 4.2955 1.2853 1.0912 1.0892 1.0890 1.0881 1.0951 1.0967 1.0951 1.0413 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