Gaussian 09 GINC-KIMIK2030 CBGUSER 000134461 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 262.22299999999984 0 1 AuxInfo=1/0/N:19,17,18,15,16,12,13,9,11,7,10,8,14,6,5,4,2,3,1/E:(2,3)(4,5)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.1,18.1/rA:30SO1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;;;;s1;s4;s7s8;s5s8;s1;s7;s10s12;s4s5s6;s11;s11;s15;s16;s17s18;s9;s12;s13;s4;s15;s16;s17;s18;s19;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26910.inp" -scrdir="/scratch/" chk=000134461.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 000134461 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 32 16 16 14 14 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 15.9949146 15.9949146 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 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 2 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 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 1 1 1 1 4 4 4 5 5 6 6 6 7 7 8 8 9 10 11 11 12 12 13 15 15 16 16 17 17 18 18 19 2 3 7 11 8 14 23 10 14 14 29 30 9 12 9 10 20 13 15 16 13 21 22 17 24 18 25 19 26 19 27 28 1.4561 1.4555 1.7488 1.7718 1.3713 1.3672 1.0112 1.376 1.3143 1.3512 1.0149 1.0154 1.3988 1.3968 1.3953 1.3921 1.0842 1.4051 1.3821 1.3823 1.4004 1.0872 1.0853 1.3948 1.0855 1.3949 1.0854 1.3947 1.0862 1.395 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 7 8 8 14 10 14 14 29 1 1 9 4 4 9 7 7 8 5 5 8 1 1 15 7 7 13 10 10 12 4 4 5 11 11 17 11 11 18 15 15 19 16 16 19 17 17 18 1 1 1 1 1 1 4 4 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 3 7 11 7 11 11 14 23 23 14 29 30 30 9 12 12 9 10 10 8 20 20 8 13 13 15 16 16 13 21 21 12 22 22 5 6 6 17 24 24 18 25 25 19 26 26 19 27 27 18 28 28 119.889 109.0018 105.0729 106.2453 107.8245 108.4026 107.7789 126.1325 126.0886 105.0435 121.5093 122.6975 115.7931 119.2654 119.4825 121.2521 132.2878 104.39 123.3222 116.7448 122.5968 120.6564 110.8299 130.0026 119.1674 119.0792 119.0657 121.8551 121.0161 120.8653 118.1174 118.4975 121.0391 120.4633 111.9576 118.2865 129.7558 119.0776 121.957 118.9638 119.059 122.1168 118.8214 120.0004 120.0074 119.9921 120.0042 120.0098 119.9858 120.0037 119.9992 119.997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D74 D75 D76 2 2 3 3 11 11 2 2 3 3 7 7 14 14 23 23 8 8 23 23 14 14 10 10 29 29 30 30 1 1 12 12 1 1 9 9 4 4 10 10 4 4 9 9 5 5 8 8 1 1 16 16 1 1 15 15 7 7 21 21 11 11 24 24 11 11 25 25 15 15 26 26 16 16 27 27 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 14 14 14 14 10 10 14 14 14 14 14 14 9 9 9 9 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 15 15 15 15 16 16 16 16 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 9 12 9 12 9 12 15 16 15 16 15 16 9 10 9 10 5 6 5 6 8 13 4 6 4 5 4 5 8 20 8 20 13 21 13 21 7 20 7 20 5 13 5 13 12 22 12 22 17 24 17 24 18 25 18 25 10 22 10 22 19 26 19 26 19 27 19 27 18 28 18 28 17 28 17 28 156.1058 -23.8508 25.6169 -154.3398 -90.0388 90.0046 -153.5819 26.4336 -24.6283 155.3873 89.9963 -89.9882 179.99 -0.0149 -0.0088 179.9863 0.0141 179.9675 -179.9871 -0.0337 -0.0033 -179.9924 -0.0066 -179.9532 179.9906 -0.0656 0.0656 -179.9906 -179.9733 0.5445 -0.0174 -179.4997 179.9686 -0.4477 0.0128 179.5966 -179.9932 -0.5003 0.0124 179.5054 0.0115 -179.9981 -179.9928 -0.0024 179.9854 0.0824 -0.003 -179.9059 -179.9754 -0.4348 0.0086 179.5492 179.9812 0.5879 -0.0028 -179.3961 -0.0022 179.9013 -179.597 0.3064 -0.0076 179.8773 -179.5621 0.3228 -0.004 -179.8442 179.4095 -0.4308 0.001 179.9403 -179.884 0.0553 0.0049 -179.9344 179.8452 -0.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 170 180 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 30 30 30 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= 9870 NPrTT= 50517 LenC2= 8630 LenP2D= 27812. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 4.36D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00190 0.00814 0.01732 0.01776 0.02045 0.02053 0.02091 0.02107 0.02108 0.02123 0.02129 0.02141 0.02157 0.02158 0.02165 0.02170 0.02191 0.02228 0.02248 0.02292 0.02334 0.02352 0.02494 0.02646 0.03517 0.09920 0.10475 0.12415 0.13288 0.15579 0.15874 0.15927 0.15992 0.15998 0.15999 0.15999 0.16011 0.16016 0.16107 0.16831 0.18463 0.19856 0.22006 0.22020 0.22574 0.23505 0.24146 0.24461 0.24618 0.24777 0.24971 0.25869 0.27387 0.29515 0.35129 0.35261 0.35269 0.35293 0.35338 0.35357 0.35456 0.35625 0.38500 0.39729 0.41862 0.42550 0.43187 0.44299 0.45120 0.45187 0.45294 0.45784 0.45873 0.45976 0.46341 0.46488 0.47296 0.48444 0.50123 0.50951 0.53610 0.55413 0.61122 0.93004 RFO step: Lambda=-2.20213855D-08. 1 2 0.00074447 0.00000023 0.00000015 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 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 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 D74 D75 D76 3.09558 3.10323 3.56305 3.59448 2.66361 2.65364 1.92342 2.66336 2.54794 2.59846 1.92047 1.91720 2.65877 2.66761 2.64948 2.72581 2.06891 2.67110 2.65188 2.65206 2.66820 2.06856 2.06595 2.67341 2.06948 2.67331 2.06953 2.67467 2.06954 2.67447 2.06938 2.07031 2.15279 1.87862 1.85332 1.85476 1.85472 1.85004 1.86665 2.19783 2.21863 1.82825 2.04530 2.14834 2.08918 2.03475 2.06410 2.18304 2.31200 1.82657 2.14459 2.00000 2.10152 2.18108 1.93069 2.25955 2.09276 2.06102 2.05752 2.16325 2.07900 2.08925 2.11440 2.06660 2.09941 2.11710 1.97261 2.14121 2.16936 2.05287 2.09887 2.13104 2.05291 2.09890 2.13090 2.09654 2.08954 2.09706 2.09655 2.08924 2.09736 2.10383 2.08961 2.08967 2.60150 -0.48837 0.26415 -2.82572 -1.70430 1.48902 -2.69564 0.39144 -0.37575 2.71133 1.59272 -1.60339 -3.13400 -0.00048 -0.00401 3.12951 -0.00138 -3.14086 -3.13119 0.01251 -0.00289 3.11790 0.00262 -3.14112 -3.13495 0.00899 -0.02263 3.12132 -3.11130 -0.00447 -0.02538 3.08145 3.11422 0.00707 0.02916 -3.07800 3.13595 0.03094 0.00365 -3.10135 0.00210 -3.12096 3.13661 0.01354 -3.12933 -0.00042 -0.01021 3.11871 3.11314 0.00184 0.02964 -3.08167 -3.11340 -0.00405 -0.02979 3.07957 -0.00961 -3.13839 3.09703 -0.03175 -0.00834 -3.13995 3.10236 -0.02924 0.00865 3.14075 -3.10008 0.03203 -0.01110 -3.13839 3.12046 -0.00683 0.01094 3.13823 -3.12112 0.00617 0.00002 -0.00002 0.00004 0.00002 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-0.00035 -0.00030 -0.00034 -0.00033 -0.00038 -0.00036 -0.00030 -0.00037 -0.00032 -0.00041 -0.00035 0.00001 0.00009 0.00002 0.00010 -0.00002 0.00002 -0.00003 0.00001 0.00012 0.00004 -0.00006 -0.00010 -0.00002 0.00003 -0.00029 -0.00024 -0.00002 -0.00001 0.00003 0.00003 0.00007 0.00001 0.00003 -0.00003 0.00005 0.00004 -0.00005 -0.00005 -0.00013 -0.00006 -0.00006 0.00001 0.00013 0.00005 0.00005 -0.00004 0.00009 0.00004 0.00003 -0.00002 -0.00008 -0.00003 -0.00003 0.00003 -0.00007 0.00002 0.00000 0.00009 -0.00001 -0.00005 0.00005 0.00001 -0.00001 0.00002 -0.00006 -0.00003 -0.00002 -0.00003 0.00002 0.00000 0.00003 0.00004 0.00000 0.00001 0.00000 -0.00003 0.00008 0.00003 0.00000 0.00004 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00003 0.00000 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00003 -0.00001 -0.00004 -0.00005 -0.00001 0.00009 0.00001 -0.00001 0.00000 0.00003 0.00013 -0.00003 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-0.00002 0.00003 0.00002 -0.00004 -0.00005 -0.00015 -0.00005 -0.00010 0.00000 0.00019 0.00008 0.00007 -0.00004 0.00001 -0.00006 0.00004 -0.00002 0.00000 0.00004 -0.00003 0.00001 -0.00009 0.00002 -0.00001 0.00010 -0.00004 -0.00004 0.00003 0.00003 0.00002 0.00004 -0.00002 0.00000 0.00003 -0.00001 0.00003 0.00000 -0.00002 0.00002 -0.00004 0.00000 3.09561 3.10323 3.56334 3.59469 2.66358 2.65361 1.92342 2.66336 2.54794 2.59845 1.92047 1.91721 2.65873 2.66758 2.64954 2.72578 2.06891 2.67112 2.65184 2.65202 2.66823 2.06855 2.06595 2.67345 2.06947 2.67335 2.06952 2.67468 2.06954 2.67447 2.06938 2.07032 2.15279 1.87869 1.85326 1.85468 1.85479 1.85005 1.86668 2.19781 2.21863 1.82825 2.04541 2.14833 2.08905 2.03465 2.06412 2.18312 2.31202 1.82657 2.14458 1.99996 2.10157 2.18107 1.93069 2.25953 2.09278 2.06101 2.05744 2.16334 2.07897 2.08937 2.11433 2.06659 2.09941 2.11711 1.97259 2.14118 2.16941 2.05283 2.09897 2.13097 2.05286 2.09896 2.13090 2.09653 2.08956 2.09705 2.09655 2.08926 2.09734 2.10384 2.08960 2.08965 2.60086 -0.48898 0.26352 -2.82632 -1.70497 1.48837 -2.69609 0.39096 -0.37621 2.71084 1.59220 -1.60393 -3.13408 -0.00051 -0.00384 3.12973 -0.00118 -3.14073 -3.13124 0.01239 -0.00263 3.11805 0.00234 -3.14133 -3.13492 0.00895 -0.02347 3.12040 -3.11126 -0.00442 -0.02537 3.08146 3.11425 0.00701 0.02922 -3.07801 3.13597 0.03096 0.00362 -3.10140 0.00195 -3.12101 3.13651 0.01354 -3.12915 -0.00034 -0.01014 3.11867 3.11315 0.00178 0.02968 -3.08169 -3.11340 -0.00401 -0.02982 3.07958 -0.00971 -3.13838 3.09702 -0.03165 -0.00838 -3.13999 3.10239 -0.02921 0.00866 3.14079 -3.10010 0.03202 -0.01107 -3.13840 3.12049 -0.00683 0.01092 3.13825 -3.12116 0.00617 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000008 0.002597 0.000744 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.838715e-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 1 1 1 1 4 4 4 5 5 6 6 6 7 7 8 8 9 10 11 11 12 12 13 15 15 16 16 17 17 18 18 19 2 3 7 11 8 14 23 10 14 14 29 30 9 12 9 10 20 13 15 16 13 21 22 17 24 18 25 19 26 19 27 28 1.6381 1.6422 1.8855 1.9021 1.4095 1.4042 1.0178 1.4094 1.3483 1.375 1.0163 1.0145 1.407 1.4116 1.402 1.4424 1.0948 1.4135 1.4033 1.4034 1.412 1.0946 1.0933 1.4147 1.0951 1.4147 1.0951 1.4154 1.0952 1.4153 1.0951 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 7 8 8 14 10 14 14 29 1 1 9 4 4 9 7 7 8 5 5 8 1 1 15 7 7 13 10 10 12 4 4 5 11 11 17 11 11 18 15 15 19 16 16 19 17 17 18 1 1 1 1 1 1 4 4 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 3 7 11 7 11 11 14 23 23 14 29 30 30 9 12 12 9 10 10 8 20 20 8 13 13 15 16 16 13 21 21 12 22 22 5 6 6 17 24 24 18 25 25 19 26 26 19 27 27 18 28 28 123.3461 107.6368 106.1876 106.2698 106.2678 105.9995 106.9514 125.9265 127.1183 104.7507 117.1869 123.0911 119.7009 116.5825 118.2645 125.0793 132.468 104.6547 122.8757 114.5917 120.4085 124.9667 110.6205 129.4629 119.9063 118.0879 117.887 123.9451 119.1181 119.7055 121.1463 118.4077 120.2874 121.3008 113.0224 122.6824 124.2951 117.6207 120.2562 122.0994 117.6233 120.2581 122.0917 120.1232 119.7219 120.1524 120.1234 119.7047 120.1696 120.5403 119.7256 119.729 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D73 D74 D75 2 2 3 3 11 11 2 2 3 3 7 7 14 14 23 23 8 8 23 23 14 14 10 10 29 29 30 30 1 1 12 12 1 1 9 9 4 4 10 10 4 4 9 9 5 5 8 8 1 1 16 16 1 1 15 15 7 7 21 21 11 11 24 24 11 11 25 25 15 15 26 26 16 16 27 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 14 14 14 14 10 10 14 14 14 14 14 14 9 9 9 9 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 15 15 15 15 16 16 16 16 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 9 12 9 12 9 12 15 16 15 16 15 16 9 10 9 10 5 6 5 6 8 13 4 6 4 5 4 5 8 20 8 20 13 21 13 21 7 20 7 20 5 13 5 13 12 22 12 22 17 24 17 24 18 25 18 25 10 22 10 22 19 26 19 26 19 27 19 27 18 28 18 28 17 28 17 149.0549 -27.9815 15.1347 -161.9016 -97.6491 85.3146 -154.4486 22.428 -21.5291 155.3475 91.2561 -91.8673 -179.5651 -0.0276 -0.2296 179.3079 -0.079 -179.9581 -179.4042 0.7167 -0.1656 178.6422 0.1502 -179.973 -179.6195 0.5151 -1.2963 178.8383 -178.2641 -0.2561 -1.454 176.554 178.4318 0.4049 1.6707 -176.3561 179.6765 1.7729 0.2092 -177.6943 0.1205 -178.8178 179.7143 0.776 -179.2977 -0.024 -0.5848 178.6889 178.37 0.1054 1.698 -176.5665 -178.3849 -0.2319 -1.7068 176.4463 -0.5508 -179.8168 177.4468 -1.8193 -0.478 -179.9057 177.7524 -1.6753 0.4954 179.952 -177.6215 1.8351 -0.636 -179.8166 178.7892 -0.3914 0.627 179.8075 -178.8271 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 262.22299999999984 AuxInfo=1/0/N:19,17,18,15,16,12,13,9,11,7,10,8,14,6,5,4,2,3,1/E:(2,3)(4,5)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.1,18.1/rA:30SO1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;;;;s1;s4;s7s8;s5s8;s1;s7;s10s12;s4s5s6;s11;s11;s15;s16;s17s18;s9;s12;s13;s4;s15;s16;s17;s18;s19;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.456082 0.000000 1.455494 2.520088 0.000000 5.245664 6.288706 5.307136 0.000000 5.898042 6.557541 6.418428 2.222635 0.000000 7.477747 8.397972 7.621578 2.333585 2.413368 0.000000 1.748786 2.614693 2.569210 3.716380 4.150705 5.836579 0.000000 3.998182 4.964950 4.277732 1.371316 2.278963 3.480621 2.379090 0.000000 2.721466 3.860701 2.903580 2.530290 3.608844 4.807428 1.398756 1.395327 0.000000 4.539572 5.190150 5.149195 2.183452 1.375968 3.469039 2.790881 1.392144 2.453408 0.000000 1.771798 2.569286 2.614672 6.002089 6.672815 8.187477 2.855497 4.838392 3.642762 5.369338 0.000000 2.722833 2.963423 3.818295 4.094059 3.737508 5.845712 1.396827 2.751846 2.436174 2.411112 3.644010 0.000000 4.035770 4.346010 4.968568 3.517803 2.520600 4.824555 2.434818 2.412305 2.844132 1.405143 4.870396 1.400447 0.000000 6.197671 7.073333 6.451100 1.367152 1.314262 1.351194 4.521747 2.212358 3.589968 2.135255 6.948507 4.495630 3.516812 0.000000 2.725792 3.800333 2.946664 6.099226 7.129672 8.297161 3.631252 5.150265 3.955370 5.927565 1.382133 4.641126 5.715500 7.174580 0.000000 2.725770 2.891022 3.843123 6.891999 7.197391 8.936115 3.631128 5.667749 4.641149 5.912316 1.382332 3.957651 5.158309 7.666213 2.416159 0.000000 4.023950 4.925611 4.323038 7.084123 8.048894 9.158577 4.846299 6.217505 5.152610 6.920635 2.393690 5.696103 6.693709 8.095075 1.394847 2.789938 0.000000 4.023893 4.263470 4.977399 7.777147 8.109014 9.741227 4.846221 6.652500 5.696011 6.907646 2.393687 5.154548 6.224804 8.533884 2.789675 1.394910 2.415957 0.000000 4.535699 5.111635 5.170449 7.862906 8.499764 9.843909 5.351264 6.893600 5.911706 7.361006 2.763901 5.912707 6.917096 8.729575 2.415803 2.416165 1.394676 1.394978 0.000000 2.903032 4.225862 2.576225 2.872007 4.437035 5.201592 2.183089 2.159872 1.084169 3.428209 3.700268 3.431061 3.928034 4.143322 3.678402 4.903670 4.895318 5.871865 5.868306 0.000000 2.876247 2.599940 4.170042 5.177277 4.642106 6.855604 2.165927 3.838955 3.422914 3.389052 3.675847 1.087181 2.139696 5.512672 4.880402 3.657316 5.850773 4.877524 5.849587 4.337051 0.000000 4.886117 4.958034 5.924153 4.356471 2.851934 5.264537 3.417439 3.404356 3.929338 2.173660 5.647085 2.163357 1.085256 4.063613 6.584146 5.718574 7.479803 6.730551 7.544685 5.013277 2.463141 0.000000 5.592039 6.757594 5.410520 1.011226 3.188882 2.629646 4.257026 2.130362 2.914420 3.168697 6.293026 4.870271 4.455762 2.126115 6.188552 7.309101 7.151467 8.140511 8.070118 2.875363 5.956351 5.340592 0.000000 2.886846 4.165206 2.594963 5.691942 7.022581 7.934399 3.672345 4.889307 3.659278 5.877192 2.162626 4.890034 5.884428 6.887081 1.085549 3.406698 2.142549 3.875079 3.392408 3.105562 5.308317 6.850915 5.626147 0.000000 2.889538 2.549270 4.198790 7.127474 7.144822 9.089716 3.673570 5.823387 4.892020 5.849889 2.164310 3.663427 4.879131 7.775979 3.407546 1.085388 3.875127 2.140935 3.391622 5.333102 3.087289 5.283173 7.660194 4.316870 0.000000 4.880006 5.887827 4.942457 7.444735 8.603987 9.467429 5.630436 6.737836 5.718553 7.558266 3.380387 6.571250 7.489146 8.505954 2.154246 3.876116 1.086179 3.400225 2.153930 5.304391 6.823106 8.318184 7.379069 2.463766 4.961284 0.000000 4.880018 4.883305 5.937499 8.587072 8.703497 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5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 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 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 29 H 1S 2S 30 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|29 H 1S|2S|30 H 1S|2S 0.74088 1.22760 0.97477 1.00618 1.13812 0.46778 1.80023 1.80015 1.80025 0.20801 0.20793 0.20741 0.75918 0.75197 0.75569 0.47792 0.37900 0.28037 1.13251 0.85910 0.95309 1.02656 1.22189 1.02347 1.17035 0.43421 0.31153 0.43709 1.13250 0.85911 0.95191 1.02686 1.25541 1.21457 0.94826 0.45613 0.46989 0.26060 1.15903 0.83114 0.82817 0.69985 1.01147 1.11984 1.04091 0.16366 0.36732 0.24136 1.15960 0.83046 0.87466 0.72185 0.98186 0.93886 1.05804 0.06955 0.17370 0.22648 1.15896 0.83147 0.81505 0.70820 1.00404 1.13488 1.04711 0.24133 0.40291 0.25955 1.17421 0.81388 0.74032 0.53894 0.85124 0.89635 0.92561 -0.05315 0.14523 0.06599 1.17422 0.81392 0.76180 0.25228 0.89694 0.84254 0.90725 -0.09943 0.11180 -0.01537 1.17427 0.81405 0.74261 0.54139 0.88920 0.84197 0.92124 0.04157 0.18341 0.24710 1.17427 0.81389 0.76685 0.37086 0.86573 0.86857 0.90147 -0.00981 0.11529 0.10862 1.17426 0.81383 0.74542 0.52024 0.84600 0.89384 0.92290 0.12537 -0.00052 0.03263 1.17434 0.81405 0.75054 0.53275 0.91493 0.83623 0.88259 0.07335 0.21360 0.04655 1.17434 0.81406 0.75115 0.53770 0.89634 0.82475 0.91030 0.02041 0.18429 0.19137 1.17429 0.81421 0.78245 0.15820 0.84800 0.86818 0.87110 0.06415 0.12837 0.21837 1.17434 0.81402 0.75521 0.52082 0.83779 0.88009 0.91829 0.15166 -0.00258 0.21250 1.17435 0.81402 0.75600 0.52190 0.82436 0.92114 0.88898 0.10001 0.16895 0.07863 1.17438 0.81412 0.75746 0.50555 0.82836 0.90461 0.89238 0.11287 0.15726 0.06276 1.17438 0.81412 0.75770 0.50668 0.83285 0.88443 0.90760 0.15629 0.00461 0.16974 1.17440 0.81412 0.75972 0.51771 0.83298 0.89982 0.88623 0.19252 0.10747 0.04539 0.51308 0.21090 0.51329 0.21707 0.51586 0.22885 0.49450 0.19633 0.51401 0.21198 0.51306 0.20773 0.51926 0.24038 0.51898 0.23856 0.51944 0.23970 0.48675 0.16714 0.49332 0.18894 4.3709 -8.0480 -0.0472 9.1585 -85.5991 -118.5780 -116.2025 -3.6145 23.0739 -14.8334 21.1941 -11.7848 -9.4093 -3.6145 23.0739 -14.8334 187.7656 -74.5888 -36.5382 43.9824 -150.5979 19.6937 17.5280 -23.6676 -2.9627 -12.7362 -4956.2691 -1253.4302 -861.3836 -361.0714 370.7105 118.1450 -48.3517 112.7580 -79.3186 -1043.2504 -1115.4908 -310.3131 -87.3661 45.3004 8.3237 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 0 262.22299999999984 AuxInfo=1/0/N:19,17,18,15,16,12,13,9,11,7,10,8,14,6,5,4,2,3,1/E:(2,3)(4,5)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.1,18.1/rA:30SO1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;;;;s1;s4;s7s8;s5s8;s1;s7;s10s12;s4s5s6;s11;s11;s15;s16;s17s18;s9;s12;s13;s4;s15;s16;s17;s18;s19;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.638109 0.000000 1.642160 2.887471 0.000000 5.380505 6.507019 5.419038 0.000000 6.047094 6.756853 6.636579 2.295824 0.000000 7.678747 8.645423 7.838948 2.438843 2.407897 0.000000 1.885485 2.847816 2.826066 3.743951 4.164018 5.902493 0.000000 4.098565 5.152294 4.402754 1.409519 2.344979 3.580502 2.363701 0.000000 2.812254 4.056850 3.015017 2.573144 3.677252 4.927954 1.406960 1.402047 0.000000 4.656332 5.365020 5.355436 2.257456 1.409391 3.522025 2.771369 1.442437 2.498382 0.000000 1.902119 2.835272 2.839849 6.244674 6.860220 8.477414 3.024921 5.025039 3.844018 5.518794 0.000000 2.840522 3.139898 4.103810 4.179925 3.783535 5.925686 1.411639 2.804425 2.501028 2.427034 3.740747 0.000000 4.162243 4.517477 5.237009 3.601493 2.552776 4.871205 2.434363 2.472175 2.908670 1.413485 4.984525 1.411951 0.000000 6.345021 7.285008 6.614600 1.404247 1.348311 1.375044 4.542341 2.261157 3.647004 2.184494 7.174521 4.561502 3.572682 0.000000 2.846202 4.079137 3.086168 6.367438 7.330615 8.629706 3.797114 5.353418 4.174898 6.088326 1.403313 4.741258 5.832568 7.422938 0.000000 2.843374 3.081789 4.085314 7.175018 7.408040 9.251304 3.800744 5.886113 4.862966 6.080223 1.403410 4.047718 5.276069 7.927811 2.477557 0.000000 4.162101 5.203154 4.476566 7.411166 8.275661 9.546840 5.023796 6.462766 5.409816 7.102044 2.410706 5.793319 6.810564 8.391635 1.414709 2.844481 0.000000 4.160168 4.470701 5.210439 8.110107 8.343632 10.107741 5.026432 6.906937 5.952706 7.095015 2.410775 5.245367 6.344194 8.837768 2.844558 1.414654 2.458054 0.000000 4.677363 5.358743 5.365903 8.209084 8.733642 10.237095 5.530194 7.153048 6.177894 7.546579 2.775713 6.000206 7.028420 9.042003 2.452444 2.452306 1.415375 1.415267 0.000000 2.901324 4.338966 2.500561 2.984722 4.563577 5.423427 2.176585 2.218958 1.094821 3.514898 3.888725 3.477054 4.001769 4.273487 3.928698 5.113070 5.208509 6.144283 6.179422 0.000000 2.934120 2.693450 4.429673 5.272955 4.719309 6.952213 2.173108 3.897310 3.470889 3.431644 3.697601 1.094634 2.188754 5.601641 4.911315 3.664365 5.873929 4.888033 5.859220 4.346254 0.000000 5.029561 5.130772 6.223239 4.435804 2.864259 5.271888 3.436503 3.466809 4.001806 2.179874 5.756041 2.189229 1.093254 4.106766 6.691098 5.826360 7.575343 6.829699 7.630418 5.094751 2.546277 0.000000 5.724106 6.977834 5.475280 1.017831 3.270135 2.782557 4.298111 2.169397 2.960821 3.248344 6.564152 4.964760 4.546142 2.175530 6.500513 7.623753 7.540123 8.520066 8.477156 3.001442 6.053431 5.426878 0.000000 2.943196 4.395419 2.611748 5.940456 7.217597 8.271026 3.802975 5.069425 3.845817 6.028230 2.171926 4.976332 5.993761 7.124247 1.095121 3.456841 2.201642 3.938674 3.457850 3.335061 5.326031 6.954002 5.920563 0.000000 2.938412 2.609422 4.400903 7.379786 7.356298 9.375678 3.810268 6.016610 5.068614 6.015360 2.172054 3.754775 5.011347 8.021927 3.456822 1.095146 3.938566 2.201534 3.457654 5.466682 3.105851 5.423864 7.928164 4.339099 0.000000 5.022464 6.177483 5.066440 7.795028 8.846504 9.892839 5.813601 6.998811 5.988313 7.753413 3.408630 6.677892 7.614869 8.824956 2.176474 3.939551 1.095153 3.449328 2.181705 5.650258 6.856505 8.419252 7.802343 2.539867 5.033454 0.000000 5.019354 5.060859 6.185037 8.942167 8.958213 10.834021 5.817170 7.713000 6.839332 7.741406 3.408508 5.820426 6.864001 9.564477 3.939550 2.176168 3.449386 1.095067 2.181721 7.122602 5.312101 7.201059 9.419918 5.033498 2.539403 4.352548 0.000000 5.772873 6.412507 6.420024 9.100945 9.593561 11.046391 6.578759 8.101121 7.185716 8.464035 3.871274 6.994693 7.957588 9.896457 3.442702 3.442593 2.177450 2.177390 1.095561 7.178132 6.835325 8.506417 9.351524 4.365225 4.365044 2.508715 2.508905 0.000000 8.367579 9.224655 8.656528 3.331476 2.607564 1.016271 6.533115 4.305788 5.696205 3.935979 9.148384 6.359122 5.159966 2.049512 9.379899 9.817008 10.260258 10.658078 10.857225 6.293386 7.322375 5.357289 3.780728 9.097019 9.873318 10.644705 11.315070 11.644638 0.000000 8.087208 9.161953 8.053174 2.707738 3.329471 1.014537 6.407925 4.044305 5.280651 4.285100 8.881747 6.616120 5.680136 2.107920 8.900003 9.761837 9.815106 10.596701 10.614778 5.587762 7.676943 6.178166 2.667107 8.432351 9.964934 10.066409 11.382838 11.412102 1.756076 0.000000 0.6814837 0.1736369 0.1669919 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= 210 211 211 211 212 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 9870 NPrTT= 50517 LenC2= 8517 LenP2D= 27251. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 5.14D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 209 209 210 210 210 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1212.82745746564 -1212.77949275594 0.047964709693 -1213.25025427062 -0.470761514673 -1213.25839498484 -0.008140714227 -1213.39436949442 -0.135974509581 -1213.40378990217 -0.009420407750 -1213.40471320667 -0.000923304499 -1213.40504018318 -0.000326976509 -1213.40506545690 -0.000025273718 -1213.40489345078 0.000172006115 -1213.40489248996 0.000000960828 -1213.40489409238 -0.000001602428 -1213.40489415600 -0.000000063614 -1213.40489422009 -0.000000064093 -1213.40489422358 -0.000000003489 -1213.40489422370 -0.000000000116 -1213.40489422374 -0.000000000046 -1213.40489422375 -0.000000000009 -1213.40489422 18 1.210875480478e+03 -5.865500630620e+03 1.932082152827e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063475. IVT= 166450 IEndB= 166450 NGot= 939524096 MDV= 643857442 LenX= 643857442 LenY= 643808601 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.71965159e+00 -3.16634537e+00 -1.85707270e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 8 8 7 7 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 0.023775684 -0.081394831 -0.063663237 -0.050108290 0.156796554 -0.075799482 0.005792681 -0.020559621 0.182269357 -0.006175308 -0.017996262 0.034437416 0.023674139 0.010182735 -0.035343193 0.031094420 -0.013470701 -0.001811255 0.038925547 -0.017484446 -0.015307299 -0.030529070 0.002057003 0.020796695 0.003734059 -0.006734881 0.005825677 -0.009878206 0.022432698 -0.029485266 -0.008337216 -0.022502221 -0.010289581 0.002449516 0.006041186 -0.015654388 0.000525834 0.002018380 -0.003125136 0.008948970 -0.009894102 0.010124208 0.002285101 -0.012811993 0.013452617 -0.003831986 0.008386717 -0.016930037 -0.002962617 -0.009433720 0.005624164 -0.005781227 0.000729652 -0.008948190 -0.007893458 -0.008092903 -0.004255095 -0.005688943 0.000687866 0.007029232 -0.005451802 0.004377406 0.000560119 0.002877981 0.001586593 -0.004546484 -0.000918201 -0.002401421 0.005278741 0.003791473 0.003456046 0.006373097 0.002625360 0.007754403 0.000531647 -0.000969125 -0.004912587 0.003554123 -0.002653177 0.001281193 -0.005316557 -0.004182516 -0.004547235 -0.002278491 -0.002324040 0.003587301 -0.004078955 -0.002815583 0.000861190 0.000975553 0.182269357 0.031663677 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1213.48435652007 -1213.48439172118 -0.000035201116 -1213.48439088078 0.000000840407 -1213.48439190301 -0.000001022236 -1213.48439192642 -0.000000023409 -1213.48439195949 -0.000000033066 -1213.48439196139 -0.000000001903 -1213.48439196145 -0.000000000058 -1213.48439196147 -0.000000000026 -1213.48439196 9 1.208542301197e+03 -5.759704744239e+03 1.880957034780e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063475. IVT= 166450 IEndB= 166450 NGot= 939524096 MDV= 643857442 LenX= 643857442 LenY= 643808601 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= 24310 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 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 -88.279977 -18.747450 -18.747337 -14.068690 -14.043834 -13.992732 -10.024596 -9.962685 -9.952542 -9.946392 -9.943940 -9.931056 -9.930888 -9.930416 -9.927846 -9.927431 -9.926865 -9.920918 -9.916083 -7.871955 -5.891844 -5.889862 -5.889036 -0.960269 -0.951334 -0.861229 -0.860902 -0.822014 -0.800575 -0.787674 -0.713416 -0.697641 -0.694484 -0.689599 -0.632742 -0.591088 -0.584244 -0.570739 -0.568180 -0.545019 -0.521173 -0.507846 -0.490889 -0.472440 -0.448706 -0.432273 -0.427065 -0.419436 -0.418529 -0.416272 -0.408111 -0.405039 -0.396503 -0.375724 -0.362861 -0.345562 -0.341588 -0.334208 -0.332538 -0.324638 -0.292842 -0.274528 -0.251254 -0.247199 -0.237522 -0.232992 -0.226742 -0.223940 -0.220504 -0.217790 -0.195094 -0.075708 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1.097793 1.120444 1.138215 1.149422 1.202882 1.237277 1.288052 1.306273 1.362361 1.417373 1.430142 1.444595 1.467720 1.478877 1.541828 5.079376 5.127109 5.192448 7.472397 22.253165 22.294636 22.437698 22.514877 22.535332 22.550819 22.576638 22.618697 22.636750 22.654640 22.699201 22.749886 22.773606 31.429548 31.475196 31.555023 41.450353 41.463178 191.731110 121.098008 29.119243 29.119237 22.044826 22.046670 22.046941 15.957477 15.954097 15.953581 15.953735 15.953651 15.954214 15.954801 15.954930 15.956143 15.956031 15.956306 15.955236 15.955068 18.406189 17.468198 17.474443 17.475961 1.805072 2.568215 2.283127 2.485805 2.043590 1.540916 1.613923 1.925029 1.627161 1.670430 1.800923 2.293433 1.578004 1.720909 1.563351 1.491178 1.732844 1.464234 1.468703 1.361145 1.580725 1.619660 1.693074 1.507694 1.454572 1.302150 1.850523 1.387977 1.286961 1.188002 2.474756 1.565954 1.169942 1.224681 1.454638 1.373986 1.386862 1.439566 1.345931 1.220689 1.161642 2.159192 1.923500 2.085473 2.316984 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3.123478 2.727756 2.945465 2.864002 2.692839 2.913895 2.611413 2.619794 2.700008 3.047590 2.748079 3.348246 3.271176 4.223789 3.990076 3.128738 4.113033 4.704763 13.875509 13.813802 13.876350 29.810150 57.409888 57.406041 57.400133 57.407362 57.406078 57.409239 57.406791 57.395717 57.394145 57.394978 57.398665 57.382806 57.383580 80.073155 80.072976 80.068826 105.855656 105.852798 495.489656 1.208542301197D+03 PT2755.800S 2017-07-12T22:09:46.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S O O N N 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 1.016553 -0.569785 -0.575255 -0.462754 -0.035078 -0.603511 -0.098610 0.354050 -0.396804 0.024260 -0.073976 -0.238936 -0.304708 0.072675 -0.262138 -0.248343 -0.209741 -0.208404 -0.230369 0.276017 0.269640 0.255289 0.309173 0.274005 0.279215 0.240361 0.242463 0.240858 0.346113 0.317738 0.00000 -13.99273 -10.02460 -9.96268 -9.95254 -9.94639 -9.94394 -9.93106 -9.93089 -9.93042 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 29 H 1S 2S 30 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|29 H 1S|2S|30 H 1S|2S 0.74101 1.22740 0.97769 1.00506 1.12101 0.66180 1.79802 1.79703 1.79673 0.20931 0.20878 0.20836 0.71144 0.70345 0.70431 0.49935 0.41540 0.35501 1.13286 0.85892 0.97813 1.01629 1.22767 0.90865 1.12499 0.48909 0.33182 0.46765 1.13285 0.85893 0.97698 1.01449 1.25112 1.19742 0.81573 0.50702 0.50332 0.29068 1.15910 0.83117 0.82409 0.72858 0.98882 1.12696 1.01656 0.17297 0.39625 0.23247 1.15975 0.83035 0.88165 0.76028 0.95904 0.92898 1.03888 0.09543 0.21635 0.22416 1.15899 0.83146 0.81531 0.71616 0.98486 1.15400 1.03225 0.23669 0.43779 0.23692 1.17443 0.81392 0.74383 0.56988 0.79007 0.87364 0.90852 0.00112 0.16056 0.01604 1.17432 0.81399 0.75950 0.30424 0.87324 0.83196 0.89262 -0.10482 0.13728 -0.04617 1.17429 0.81408 0.74309 0.55736 0.88082 0.82851 0.93415 0.03430 0.18986 0.24254 1.17436 0.81396 0.76486 0.40960 0.85442 0.84785 0.88882 -0.01331 0.13762 0.08936 1.17448 0.81389 0.74884 0.56066 0.81351 0.84928 0.89603 0.14083 0.01507 0.02678 1.17437 0.81410 0.75141 0.53991 0.90832 0.82888 0.88111 0.08270 0.21393 0.03979 1.17436 0.81410 0.75103 0.54809 0.88754 0.81534 0.91599 0.03312 0.18949 0.18325 1.17440 0.81428 0.78216 0.18440 0.83663 0.84742 0.85352 0.04000 0.14285 0.21146 1.17439 0.81407 0.75617 0.53922 0.83136 0.86600 0.91411 0.14634 0.00252 0.20594 1.17440 0.81407 0.75634 0.54368 0.81895 0.92162 0.87085 0.09667 0.17754 0.07908 1.17443 0.81415 0.75788 0.52093 0.82195 0.89623 0.88195 0.11733 0.16121 0.06120 1.17443 0.81415 0.75800 0.52175 0.82847 0.87579 0.89595 0.15708 0.00905 0.17251 1.17444 0.81417 0.75907 0.52805 0.83349 0.88968 0.87354 0.19219 0.10104 0.05411 0.50406 0.20352 0.50851 0.22295 0.51139 0.23364 0.48968 0.19759 0.50726 0.21431 0.50692 0.21297 0.51445 0.24791 0.51430 0.24648 0.51477 0.25017 0.48482 0.16612 0.49231 0.18825 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 S O O N N 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 0.858821 -0.536067 -0.548544 -0.476964 -0.094860 -0.604443 -0.052018 0.363840 -0.398995 0.032464 -0.039384 -0.234509 -0.312301 0.112888 -0.250127 -0.253205 -0.207273 -0.207173 -0.219780 0.292423 0.268540 0.254975 0.312724 0.278427 0.280106 0.237647 0.239223 0.235066 0.349061 0.319440 0.00000 1.70447581e+00 -2.97288891e+00 -8.98422878e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.3323 -7.5563 -0.2284 8.7132 -81.1027 -121.4964 -116.2891 -1.7420 24.6801 -14.9615 25.1934 -15.2004 -9.9930 -1.7420 24.6801 -14.9615 202.1061 -71.3047 -42.8379 35.4257 -148.7145 18.4561 24.3449 -22.2325 -5.4709 -12.5731 -5159.1122 -1275.1439 -955.1312 -334.8444 407.8029 148.8506 -57.8635 109.2705 -96.8728 -1135.2503 -1172.9859 -328.6229 -105.3166 37.6718 5.9634 0 -1213.484392 8.431E-9 1.701E-5 18.7306448,-11.3010938,-7.4295509,-1.2951135,18.3490619,-11.1234787 C01 [X(C13H11N3O2S1)] 1.7044758 -2.9728889 -0.0898423 @ -0.000017003 0.000004351 0.000052815 -0.000003884 0.000019103 -0.000015282 0.000004845 -0.000000044 -0.000018491 -0.000006817 0.000010746 -0.000000883 0.000006288 0.000017824 0.000017667 -0.000041379 -0.000001839 -0.000029000 0.000064459 -0.000017751 -0.000015968 0.000039126 -0.000010354 -0.000000532 -0.000044661 0.000017645 0.000002514 -0.000008622 -0.000023476 0.000005330 -0.000032119 -0.000025226 -0.000022111 -0.000016791 0.000005131 0.000020628 0.000002692 -0.000005757 -0.000021715 0.000008363 -0.000015433 -0.000013174 0.000016078 0.000034721 0.000008069 0.000025801 0.000024857 0.000022746 -0.000008604 -0.000010081 0.000004001 -0.000010458 0.000000080 -0.000008656 -0.000002876 0.000005405 0.000001788 0.000008073 -0.000003570 0.000002318 0.000008292 0.000000366 -0.000008397 0.000002736 -0.000001915 -0.000001162 -0.000004388 -0.000008703 0.000000129 -0.000002899 -0.000004257 0.000001520 -0.000004280 -0.000000341 -0.000006564 -0.000003786 0.000002478 0.000001726 -0.000001137 0.000002792 -0.000002468 -0.000005445 0.000003075 -0.000000470 0.000014228 -0.000020202 0.000015131 0.000014169 0.000000374 0.000008491 262.22299999999984 AuxInfo=1/0/N:19,17,18,15,16,12,13,9,11,7,10,8,14,6,5,4,2,3,1/E:(2,3)(4,5)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.1,18.1/rA:30SO1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;;;;s1;s4;s7s8;s5s8;s1;s7;s10s12;s4s5s6;s11;s11;s15;s16;s17s18;s9;s12;s13;s4;s15;s16;s17;s18;s19;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000134461 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C13H11N3O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.22299999999984 0 1 AuxInfo=1/0/N:19,17,18,15,16,12,13,9,11,7,10,8,14,6,5,4,2,3,1/E:(2,3)(4,5)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.1,18.1/rA:30SO1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;;;;s1;s4;s7s8;s5s8;s1;s7;s10s12;s4s5s6;s11;s11;s15;s16;s17s18;s9;s12;s13;s4;s15;s16;s17;s18;s19;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27581.inp" -scrdir="/scratch/" chk=000134461-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000134461 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 32 16 16 14 14 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 15.9949146 15.9949146 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 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 2 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 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| 0.000237 0.000046 0.036309 0.011277 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.330820e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1456.7210069371 220 512 220 71 71 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 30 30 30 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 0 262.22299999999984 AuxInfo=1/0/N:19,17,18,15,16,12,13,9,11,7,10,8,14,6,5,4,2,3,1/E:(2,3)(4,5)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.1,18.1/rA:30SO1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;;;;s1;s4;s7s8;s5s8;s1;s7;s10s12;s4s5s6;s11;s11;s15;s16;s17s18;s9;s12;s13;s4;s15;s16;s17;s18;s19;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.638110 0.000000 1.642160 2.887471 0.000000 5.380505 6.507019 5.419038 0.000000 6.047094 6.756853 6.636578 2.295824 0.000000 7.678747 8.645423 7.838948 2.438843 2.407897 0.000000 1.885485 2.847816 2.826065 3.743951 4.164019 5.902493 0.000000 4.098565 5.152294 4.402754 1.409519 2.344979 3.580502 2.363702 0.000000 2.812254 4.056851 3.015017 2.573144 3.677252 4.927954 1.406960 1.402047 0.000000 4.656332 5.365019 5.355436 2.257456 1.409391 3.522026 2.771369 1.442437 2.498381 0.000000 1.902119 2.835272 2.839849 6.244674 6.860220 8.477414 3.024921 5.025039 3.844018 5.518794 0.000000 2.840522 3.139898 4.103810 4.179925 3.783535 5.925686 1.411639 2.804425 2.501028 2.427033 3.740747 0.000000 4.162242 4.517476 5.237008 3.601493 2.552776 4.871205 2.434363 2.472175 2.908670 1.413485 4.984524 1.411950 0.000000 6.345021 7.285009 6.614600 1.404247 1.348312 1.375043 4.542342 2.261157 3.647005 2.184494 7.174522 4.561503 3.572683 0.000000 2.846202 4.079138 3.086168 6.367438 7.330614 8.629706 3.797113 5.353418 4.174898 6.088325 1.403313 4.741258 5.832567 7.422938 0.000000 2.843374 3.081789 4.085315 7.175018 7.408040 9.251304 3.800744 5.886113 4.862966 6.080223 1.403410 4.047718 5.276069 7.927811 2.477557 0.000000 4.162101 5.203154 4.476567 7.411166 8.275662 9.546841 5.023797 6.462766 5.409816 7.102044 2.410706 5.793319 6.810564 8.391635 1.414709 2.844482 0.000000 4.160168 4.470700 5.210438 8.110106 8.343632 10.107741 5.026432 6.906936 5.952705 7.095014 2.410774 5.245366 6.344193 8.837768 2.844558 1.414653 2.458055 0.000000 4.677364 5.358743 5.365904 8.209084 8.733643 10.237096 5.530194 7.153049 6.177894 7.546578 2.775714 6.000206 7.028419 9.042003 2.452444 2.452306 1.415376 1.415267 0.000000 2.901324 4.338966 2.500561 2.984721 4.563577 5.423426 2.176585 2.218958 1.094821 3.514897 3.888725 3.477053 4.001768 4.273487 3.928698 5.113070 5.208510 6.144282 6.179422 0.000000 2.934120 2.693450 4.429673 5.272954 4.719309 6.952213 2.173108 3.897310 3.470888 3.431644 3.697601 1.094634 2.188754 5.601641 4.911315 3.664366 5.873929 4.888032 5.859221 4.346254 0.000000 5.029561 5.130772 6.223239 4.435804 2.864259 5.271887 3.436503 3.466809 4.001805 2.179873 5.756041 2.189229 1.093254 4.106766 6.691098 5.826361 7.575344 6.829699 7.630418 5.094750 2.546277 0.000000 5.724106 6.977835 5.475280 1.017832 3.270136 2.782557 4.298111 2.169397 2.960821 3.248345 6.564152 4.964760 4.546142 2.175531 6.500512 7.623753 7.540123 8.520066 8.477157 3.001442 6.053431 5.426878 0.000000 2.943196 4.395420 2.611748 5.940456 7.217596 8.271025 3.802975 5.069425 3.845817 6.028230 2.171926 4.976331 5.993761 7.124247 1.095121 3.456841 2.201643 3.938674 3.457852 3.335061 5.326031 6.954002 5.920562 0.000000 2.938413 2.609422 4.400903 7.379786 7.356297 9.375677 3.810268 6.016610 5.068614 6.015359 2.172054 3.754775 5.011346 8.021928 3.456822 1.095146 3.938567 2.201533 3.457654 5.466682 3.105851 5.423863 7.928164 4.339100 0.000000 5.022464 6.177483 5.066440 7.795027 8.846504 9.892839 5.813601 6.998811 5.988313 7.753413 3.408630 6.677891 7.614868 8.824956 2.176474 3.939551 1.095153 3.449328 2.181705 5.650257 6.856505 8.419252 7.802343 2.539867 5.033454 0.000000 5.019355 5.060859 6.185038 8.942167 8.958212 10.834021 5.817170 7.713001 6.839332 7.741405 3.408508 5.820426 6.864001 9.564477 3.939550 2.176169 3.449387 1.095067 2.181720 7.122602 5.312102 7.201059 9.419918 5.033499 2.539404 4.352548 0.000000 5.772873 6.412507 6.420024 9.100944 9.593561 11.046390 6.578758 8.101120 7.185716 8.464034 3.871273 6.994692 7.957587 9.896457 3.442701 3.442592 2.177450 2.177390 1.095560 7.178132 6.835325 8.506416 9.351523 4.365225 4.365043 2.508715 2.508904 0.000000 8.367580 9.224655 8.656528 3.331477 2.607565 1.016271 6.533115 4.305788 5.696205 3.935980 9.148385 6.359123 5.159967 2.049512 9.379899 9.817009 10.260259 10.658078 10.857226 6.293386 7.322375 5.357289 3.780729 9.097019 9.873319 10.644705 11.315071 11.644638 0.000000 8.087209 9.161954 8.053174 2.707739 3.329472 1.014538 6.407926 4.044305 5.280652 4.285101 8.881747 6.616120 5.680136 2.107920 8.900002 9.761837 9.815107 10.596701 10.614779 5.587762 7.676944 6.178166 2.667107 8.432351 9.964934 10.066409 11.382838 11.412102 1.756076 0.000000 C13H11N3O2S 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 0 262.22299999999984 AuxInfo=1/0/N:19,17,18,15,16,12,13,9,11,7,10,8,14,6,5,4,2,3,1/E:(2,3)(4,5)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.1,18.1/rA:30SO1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;;;;s1;s4;s7s8;s5s8;s1;s7;s10s12;s4s5s6;s11;s11;s15;s16;s17s18;s9;s12;s13;s4;s15;s16;s17;s18;s19;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6814836 0.1736369 0.1669919 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= 9870 NPrTT= 50517 LenC2= 8517 LenP2D= 27251. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 5.14D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 210 210 210 211 211 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1212.87026664695 -1212.38550412209 0.484762524857 -1213.10885578620 -0.723351664109 -1212.59759409407 0.511261692133 -1213.40864472713 -0.811050633057 -1213.38244052067 0.026204206459 -1213.46407808437 -0.081637563706 -1213.48352133416 -0.019443249786 -1213.48408295442 -0.000561620257 -1213.48452332419 -0.000440369778 -1213.48453227200 -0.000008947808 -1213.48453484565 -0.000002573648 -1213.48432113321 0.000213712446 -1213.48432135202 -0.000000218816 -1213.48432121443 0.000000137587 -1213.48432164023 -0.000000425794 -1213.48432173257 -0.000000092346 -1213.48432173672 -0.000000004146 -1213.48432173728 -0.000000000563 -1213.48432173737 -0.000000000085 -1213.48432173741 -0.000000000038 -1213.48432174 21 1.208542647368e+03 -5.759705176043e+03 1.880957200001e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063835. IVT= 166810 IEndB= 166810 NGot= 939524096 MDV= 643857082 LenX= 643857082 LenY= 643808241 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= 24310 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300906120. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.14D-14 1.08D-09 XBig12= 5.68D+02 1.29D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.14D-14 1.08D-09 XBig12= 1.42D+02 1.39D+00. 90 vectors produced by pass 2 Test12= 1.14D-14 1.08D-09 XBig12= 1.19D+00 9.28D-02. 90 vectors produced by pass 3 Test12= 1.14D-14 1.08D-09 XBig12= 5.98D-04 1.85D-03. 81 vectors produced by pass 4 Test12= 1.14D-14 1.08D-09 XBig12= 1.12D-07 5.86D-05. 14 vectors produced by pass 5 Test12= 1.14D-14 1.08D-09 XBig12= 1.63D-11 4.90D-07. 3 vectors produced by pass 6 Test12= 1.14D-14 1.08D-09 XBig12= 3.71D-15 5.44D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 458 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 273.850 -8.870 149.607 -14.270 22.669 167.220 450.201 -47.804 314.733 -41.997 93.361 417.583 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2030.200S 2017-07-12T22:18:48.000+02:00 -88.27997 -18.74743 -18.74734 -14.06870 -14.04383 -13.99273 -10.02460 -9.96269 -9.95254 -9.94639 -9.94394 -9.93105 -9.93088 -9.93041 -9.92784 -9.92742 -9.92686 -9.92092 -9.91608 -7.87195 -5.89184 -5.88985 -5.88903 -0.96027 -0.95133 -0.86123 -0.86090 -0.82202 -0.80055 -0.78767 -0.71342 -0.69765 -0.69448 -0.68960 -0.63274 -0.59109 -0.58425 -0.57074 -0.56818 -0.54502 -0.52117 -0.50784 -0.49088 -0.47243 -0.44871 -0.43227 -0.42707 -0.41944 -0.41853 -0.41627 -0.40811 -0.40504 -0.39652 -0.37572 -0.36286 -0.34556 -0.34159 -0.33421 -0.33254 -0.32464 -0.29284 -0.27453 -0.25125 -0.24720 -0.23752 -0.23299 -0.22674 -0.22393 -0.22050 -0.21779 -0.19509 -0.07571 -0.05932 -0.05528 -0.05348 -0.03811 0.00319 0.01153 0.01906 0.01958 0.02296 0.05199 0.07946 0.08252 0.09845 0.10348 0.11342 0.11940 0.12826 0.13150 0.13374 0.14445 0.15444 0.16294 0.17098 0.18709 0.19220 0.20149 0.20747 0.21320 0.23710 0.24718 0.25575 0.25705 0.25844 0.26453 0.27340 0.28918 0.29365 0.31261 0.31499 0.31789 0.32353 0.32441 0.33259 0.33341 0.34941 0.35151 0.35767 0.37001 0.37240 0.37818 0.38566 0.38863 0.39298 0.39997 0.40094 0.40920 0.41261 0.41733 0.42081 0.43299 0.44071 0.46046 0.46262 0.46438 0.47906 0.48498 0.49246 0.49754 0.51357 0.54476 0.55767 0.57608 0.57791 0.58193 0.58747 0.60274 0.61192 0.62074 0.62972 0.63892 0.64193 0.65155 0.68333 0.69816 0.70360 0.72200 0.73381 0.74734 0.77621 0.78888 0.79629 0.80961 0.81769 0.82184 0.86198 0.87667 0.88941 0.89375 0.90501 0.91439 0.92192 0.93723 0.96669 0.97851 0.99195 1.02178 1.02671 1.03403 1.06453 1.08140 1.09782 1.12045 1.13820 1.14942 1.20289 1.23726 1.28807 1.30629 1.36237 1.41735 1.43013 1.44456 1.46772 1.47889 1.54184 5.07938 5.12713 5.19246 7.47241 22.25317 22.29464 22.43769 22.51488 22.53534 22.55082 22.57664 22.61870 22.63675 22.65465 22.69920 22.74989 22.77361 31.42955 31.47519 31.55502 41.45035 41.46319 191.73112 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 S O O N N 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 0.858941 -0.536029 -0.548666 -0.476875 -0.094829 -0.604489 -0.052074 0.363790 -0.399039 0.032456 -0.039126 -0.234474 -0.312283 0.112846 -0.250245 -0.253318 -0.207319 -0.207090 -0.219773 0.292421 0.268552 0.254988 0.312734 0.278358 0.280131 0.237660 0.239193 0.235065 0.349057 0.319438 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 S O O N N N C C C C C C C C C C C C C 0.858941 -0.536029 -0.548666 -0.164142 -0.094829 0.064006 -0.052074 0.363790 -0.106619 0.032456 -0.039126 0.034078 -0.057295 0.112846 0.028113 0.026814 0.030341 0.032104 0.015292 0.00000 -1.80733886e+00 2.91007178e+00 1.29492080e-01 2.73849713e+02 -8.87014422e+00 1.49607131e+02 -1.42696281e+01 2.26692430e+01 1.67220399e+02 -13.0771 -3.9676 -0.0013 -0.0006 0.0009 2.7093 21.9278 33.3778 41.5057 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.5984 33.3139 41.4780 94.5651 109.1497 157.0395 166.6420 190.4400 199.7290 217.4189 242.2009 243.8700 278.6267 309.0284 356.6497 382.5050 390.9383 405.1187 429.9622 460.7310 462.1687 495.6562 498.4463 544.9105 545.7039 603.2251 608.2439 654.0676 670.7888 684.6799 692.3084 693.9324 763.0504 766.5658 782.4572 830.2917 834.4929 853.5409 883.1585 891.0901 920.3655 935.0933 955.0906 963.5539 979.9209 982.7495 1003.4213 1009.1938 1032.2035 1037.4221 1049.3625 1075.6613 1122.2387 1172.0391 1175.8724 1207.9555 1222.9418 1273.6988 1293.5145 1300.5174 1383.5291 1386.7111 1406.3290 1434.4855 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