Gaussian 09 GINC-KIMIK2021 CBGUSER 000235551 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 254.19769999999983 0 1 AuxInfo=1/0/N:18,16,14,15,13,12,11,17,8,10,7,9,6,5,2,3,4,1/E:(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,16.1,17.1/rA:29SOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:s1;s1;s1;;;;s7;s6s7;s1;s8s10;s7;s10s12;s8;s9;s14s15;s5s6;s17;s11;s12;s13;s14;s15;s16;s6;s18;s18;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23971.inp" -scrdir="/scratch/" chk=000235551.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000235551 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 32 16 16 16 16 14 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 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 2 5 6 6 6 7 7 7 8 8 9 10 10 11 12 12 13 14 14 15 15 16 17 18 18 18 2 3 4 10 29 17 9 17 25 8 9 12 11 14 15 11 13 19 13 20 21 16 22 16 23 24 18 26 27 28 1.6888 1.4409 1.436 1.718 0.9671 1.2127 1.4285 1.4177 1.0247 1.4197 1.4509 1.4311 1.4324 1.4293 1.3831 1.3731 1.4232 1.0977 1.3723 1.0909 1.0957 1.372 1.0891 1.4191 1.0985 1.0915 1.5025 1.0983 1.1047 1.0983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 9 9 17 8 8 9 7 7 11 6 6 7 1 1 11 8 8 10 7 7 13 10 10 12 8 8 16 9 9 16 14 14 15 5 5 6 17 17 17 26 26 27 1 1 1 1 1 1 2 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 18 18 18 3 4 10 4 10 10 29 17 25 25 9 12 12 11 14 14 7 15 15 11 13 13 10 19 19 13 20 20 12 21 21 16 22 22 16 23 23 15 24 24 6 18 18 26 27 28 27 28 28 103.7962 106.124 99.9403 120.7221 111.9149 111.6287 116.3935 126.0763 115.6552 118.2685 118.1832 118.6252 123.1915 119.2626 120.328 120.4094 117.8208 122.1227 120.0565 120.8038 118.8056 120.3906 120.5445 118.3473 121.1071 121.107 119.3191 119.5739 120.0695 119.1745 120.7546 119.9701 119.0004 121.0295 120.5724 120.9341 118.4935 120.8897 120.8738 118.2364 122.5195 124.0813 113.3993 112.7532 109.5967 112.7468 106.6049 108.1783 106.6011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 10 2 2 3 3 4 4 17 17 25 25 9 9 25 25 9 9 12 12 8 8 12 12 8 8 9 9 7 7 14 14 7 7 11 11 6 6 7 7 1 1 13 13 1 1 11 11 7 7 20 20 8 8 22 22 9 9 23 23 5 5 5 6 6 6 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 2 2 2 10 10 10 10 10 10 9 9 9 9 17 17 17 17 8 8 8 8 9 9 9 9 12 12 12 12 11 11 11 11 14 14 14 14 15 15 15 15 11 11 11 11 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 18 18 18 18 18 18 29 29 29 11 13 11 13 11 13 7 15 7 15 5 18 5 18 11 14 11 14 6 15 6 15 13 20 13 20 10 19 10 19 16 22 16 22 16 23 16 23 8 19 8 19 12 21 12 21 10 21 10 21 15 24 15 24 14 24 14 24 26 27 28 26 27 28 41.7342 -86.4782 157.4055 -90.4485 89.4837 18.9093 -161.1586 157.6635 -22.4043 179.854 -0.1526 -0.181 179.8125 -0.0053 -180.0 -179.9696 0.0358 -179.8353 0.1258 0.2514 -179.7875 179.8981 -0.0955 -0.1929 179.8135 -0.1699 179.7868 179.9215 -0.1219 -0.1311 -179.7518 179.9078 0.287 -0.0771 179.9105 179.8837 -0.1288 -179.9778 0.0282 0.0155 -179.9785 179.8529 -0.537 -0.0782 179.532 -179.7683 0.6513 0.1641 -179.4163 -0.0374 179.5363 -179.9939 -0.4203 -0.0061 179.9976 -179.9933 0.0104 0.0367 -179.967 -179.9692 0.0272 118.6047 0.0332 -118.5293 -61.4008 -179.9722 61.4652 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 156 174 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 29 29 29 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= 9045 NPrTT= 46163 LenC2= 7799 LenP2D= 25373. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 3.46D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00121 0.00327 0.00755 0.01321 0.01382 0.01459 0.01609 0.01687 0.01727 0.01812 0.01832 0.01900 0.01958 0.02021 0.02036 0.02091 0.02124 0.02161 0.02194 0.02250 0.02382 0.03812 0.07155 0.07515 0.10248 0.10883 0.15229 0.15544 0.15777 0.15958 0.15986 0.16000 0.16002 0.16004 0.16008 0.16099 0.16307 0.16494 0.17778 0.21860 0.22104 0.22623 0.23319 0.23618 0.24087 0.24552 0.24785 0.24911 0.24976 0.26154 0.26760 0.28461 0.32399 0.33215 0.33815 0.33891 0.33916 0.34020 0.34171 0.34636 0.34745 0.34967 0.36345 0.37726 0.38708 0.39954 0.40753 0.41487 0.42238 0.42509 0.43570 0.44402 0.46743 0.48439 0.49413 0.49833 0.53684 0.59398 0.65203 0.97021 1.00630 RFO step: Lambda=-1.17697099D-07. 1 2 3 0.00174771 0.00000221 0.00000000 0.00000198 0.00000013 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 3.51388 3.05652 3.05888 3.53053 1.89281 2.38692 2.68366 2.65416 1.92835 2.74532 2.74371 2.71577 2.70756 2.70494 2.65898 2.61697 2.67933 2.07005 2.63698 2.07078 2.06640 2.63484 2.06921 2.69130 2.06161 2.06890 2.88805 2.08985 2.07699 2.08986 1.89918 1.88665 1.67119 2.10543 1.92471 1.92597 1.87584 2.24983 2.02987 2.00347 2.06250 2.06607 2.15458 2.08324 2.10137 2.09858 2.06375 2.12548 2.09395 2.06162 2.05750 2.16395 2.07288 2.09964 2.11055 2.12879 2.11828 2.03611 2.05135 2.10373 2.12794 2.08818 2.08121 2.11380 2.10392 2.07448 2.10478 2.11643 2.09723 2.06952 2.16132 2.14356 1.97830 1.94417 1.89422 1.94385 1.89646 1.88791 1.89618 1.21850 -1.09686 -3.07985 -1.65381 1.50318 0.30979 -2.81641 2.67920 -0.44700 3.12762 -0.01575 -0.02093 3.11889 -0.00255 3.13912 -3.13727 0.00440 -3.13438 0.00486 0.01431 -3.12963 3.13301 -0.00683 -0.01606 3.12728 -0.01200 3.12561 3.13709 -0.00849 -0.00915 -3.13525 3.13479 0.00869 0.00018 3.14080 3.13940 -0.00316 -3.13595 0.00547 0.00384 -3.13793 -3.12399 0.00201 0.00120 3.12720 3.12663 0.00431 0.00140 -3.12091 0.00421 3.12624 -3.13358 -0.01155 -0.00341 3.13991 3.13917 -0.00069 0.00140 3.14129 -3.14001 -0.00012 2.09320 0.00605 -2.08056 -1.04847 -3.13561 1.06096 0.00009 0.00009 -0.00003 -0.00016 0.00000 0.00004 -0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00004 0.00000 0.00002 0.00004 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00003 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00003 -0.00005 0.00003 -0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00002 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 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 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 0.00000 0.00012 0.00018 0.00010 -0.00037 0.00008 -0.00008 -0.00006 0.00014 -0.00001 -0.00009 0.00000 0.00003 0.00001 0.00005 0.00001 0.00007 0.00009 0.00000 -0.00003 0.00001 -0.00001 0.00002 0.00000 0.00003 -0.00001 0.00001 0.00002 0.00003 -0.00002 0.00003 -0.00034 0.00028 0.00026 -0.00008 0.00001 -0.00005 -0.00001 0.00009 0.00004 -0.00013 0.00003 -0.00003 0.00000 0.00002 0.00003 -0.00005 -0.00004 0.00008 -0.00004 -0.00005 0.00023 -0.00018 0.00009 0.00004 -0.00013 0.00002 -0.00001 0.00000 0.00008 -0.00009 0.00000 -0.00004 -0.00002 0.00006 0.00003 0.00006 -0.00009 -0.00001 0.00008 -0.00007 0.00004 0.00010 -0.00015 0.00001 0.00010 -0.00005 0.00001 -0.00004 -0.00002 -0.00024 -0.00009 -0.00021 -0.00223 -0.00223 -0.00249 -0.00248 -0.00264 -0.00263 0.00056 0.00066 0.00065 0.00075 -0.00005 0.00013 -0.00014 0.00004 -0.00008 -0.00013 -0.00010 -0.00015 0.00025 0.00015 0.00027 0.00017 0.00006 0.00025 0.00004 0.00023 0.00002 -0.00009 0.00007 -0.00004 0.00005 0.00000 0.00000 -0.00005 -0.00019 -0.00019 -0.00009 -0.00009 0.00010 0.00022 0.00009 0.00021 -0.00014 0.00001 -0.00013 0.00002 0.00005 -0.00010 -0.00013 -0.00028 0.00001 0.00001 0.00006 0.00006 0.00001 0.00001 0.00001 0.00001 0.00068 0.00060 0.00059 0.00051 0.00043 0.00042 0.00006 0.00003 -0.00006 -0.00032 -0.00006 0.00003 -0.00002 -0.00003 0.00001 0.00005 -0.00001 -0.00001 -0.00010 -0.00003 0.00002 0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00001 -0.00003 0.00000 -0.00003 0.00001 -0.00001 0.00005 -0.00003 0.00000 -0.00003 0.00029 -0.00016 -0.00013 0.00002 -0.00009 0.00004 -0.00008 -0.00005 0.00003 0.00002 0.00001 -0.00004 0.00002 0.00000 -0.00001 0.00001 0.00010 -0.00007 -0.00003 0.00002 0.00005 -0.00007 0.00006 -0.00002 -0.00004 0.00001 0.00007 -0.00008 0.00003 0.00007 -0.00011 0.00000 0.00001 -0.00001 0.00001 -0.00005 0.00004 0.00002 -0.00004 0.00002 -0.00003 -0.00003 0.00006 0.00001 -0.00005 -0.00009 0.00006 0.00006 0.00003 -0.00057 -0.00070 -0.00065 -0.00124 -0.00126 -0.00100 -0.00102 -0.00102 -0.00103 0.00054 0.00035 0.00065 0.00045 0.00013 0.00014 0.00003 0.00003 -0.00004 -0.00011 -0.00011 -0.00018 0.00006 0.00025 0.00014 0.00033 0.00026 0.00028 0.00019 0.00021 -0.00011 -0.00005 -0.00004 0.00001 -0.00014 0.00005 -0.00021 -0.00002 0.00005 -0.00002 -0.00015 -0.00022 0.00018 0.00013 0.00020 0.00015 -0.00004 -0.00016 -0.00006 -0.00018 -0.00018 -0.00006 -0.00020 -0.00008 0.00025 0.00014 0.00006 -0.00005 -0.00011 0.00000 -0.00004 0.00007 0.00069 0.00065 0.00071 0.00069 0.00065 0.00071 0.00018 0.00021 0.00004 -0.00069 0.00003 -0.00004 -0.00008 0.00011 0.00000 -0.00003 0.00000 0.00002 -0.00009 0.00002 0.00003 0.00008 0.00008 0.00003 -0.00005 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00006 -0.00001 -0.00001 0.00001 -0.00005 0.00011 0.00013 -0.00006 -0.00008 -0.00001 -0.00009 0.00004 0.00007 -0.00011 0.00005 -0.00007 0.00002 0.00003 0.00002 -0.00004 0.00006 0.00001 -0.00007 -0.00003 0.00028 -0.00025 0.00015 0.00003 -0.00018 0.00003 0.00006 -0.00008 0.00012 -0.00001 -0.00010 -0.00004 -0.00001 0.00005 0.00004 0.00002 -0.00006 0.00001 0.00003 -0.00005 0.00001 0.00007 -0.00009 0.00001 0.00005 -0.00014 0.00007 0.00001 0.00000 -0.00081 -0.00079 -0.00086 -0.00348 -0.00348 -0.00349 -0.00350 -0.00366 -0.00366 0.00110 0.00100 0.00130 0.00120 0.00009 0.00026 -0.00011 0.00007 -0.00012 -0.00024 -0.00021 -0.00033 0.00030 0.00040 0.00040 0.00049 0.00033 0.00053 0.00023 0.00044 -0.00009 -0.00015 0.00003 -0.00003 -0.00009 0.00005 -0.00021 -0.00007 -0.00014 -0.00021 -0.00024 -0.00031 0.00028 0.00035 0.00030 0.00036 -0.00018 -0.00015 -0.00019 -0.00016 -0.00013 -0.00016 -0.00033 -0.00036 0.00026 0.00016 0.00012 0.00001 -0.00010 0.00000 -0.00003 0.00008 0.00138 0.00125 0.00130 0.00120 0.00108 0.00113 3.51407 3.05673 3.05893 3.52984 1.89284 2.38688 2.68358 2.65427 1.92835 2.74529 2.74371 2.71579 2.70747 2.70496 2.65902 2.61706 2.67941 2.07008 2.63693 2.07078 2.06640 2.63483 2.06921 2.69130 2.06161 2.06890 2.88812 2.08985 2.07698 2.08987 1.89913 1.88676 1.67132 2.10538 1.92463 1.92596 1.87574 2.24987 2.02994 2.00336 2.06255 2.06601 2.15461 2.08327 2.10138 2.09853 2.06381 2.12550 2.09388 2.06159 2.05778 2.16370 2.07303 2.09967 2.11038 2.12882 2.11833 2.03603 2.05146 2.10372 2.12784 2.08814 2.08119 2.11385 2.10396 2.07450 2.10472 2.11644 2.09727 2.06948 2.16133 2.14364 1.97821 1.94418 1.89427 1.94370 1.89653 1.88793 1.89619 1.21769 -1.09765 -3.08071 -1.65728 1.49969 0.30630 -2.81992 2.67555 -0.45067 3.12872 -0.01474 -0.01963 3.12009 -0.00246 3.13938 -3.13738 0.00447 -3.13450 0.00462 0.01410 -3.12996 3.13332 -0.00644 -0.01566 3.12777 -0.01168 3.12614 3.13732 -0.00805 -0.00924 -3.13540 3.13482 0.00866 0.00009 3.14085 3.13920 -0.00323 -3.13609 0.00525 0.00360 -3.13824 -3.12370 0.00236 0.00150 3.12756 3.12645 0.00416 0.00121 -3.12108 0.00408 3.12608 -3.13391 -0.01191 -0.00314 3.14007 3.13930 -0.00068 0.00130 3.14130 -3.14004 -0.00004 2.09458 0.00730 -2.07926 -1.04726 -3.13454 1.06208 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000162 0.000021 0.008446 0.001748 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.061510e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 2 5 6 6 6 7 7 7 8 8 9 10 10 11 12 12 13 14 14 15 15 16 17 18 18 18 2 3 4 10 29 17 9 17 25 8 9 12 11 14 15 11 13 19 13 20 21 16 22 16 23 24 18 26 27 28 1.8595 1.6174 1.6187 1.8683 1.0016 1.2631 1.4201 1.4045 1.0204 1.4528 1.4519 1.4371 1.4328 1.4314 1.4071 1.3848 1.4178 1.0954 1.3954 1.0958 1.0935 1.3943 1.095 1.4242 1.091 1.0948 1.5283 1.1059 1.0991 1.1059 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 9 9 17 8 8 9 7 7 11 6 6 7 1 1 11 8 8 10 7 7 13 10 10 12 8 8 16 9 9 16 14 14 15 5 5 6 17 17 17 26 26 27 1 1 1 1 1 1 2 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 18 18 18 3 4 10 4 10 10 29 17 25 25 9 12 12 11 14 14 7 15 15 11 13 13 10 19 19 13 20 20 12 21 21 16 22 22 16 23 23 15 24 24 6 18 18 26 27 28 27 28 28 108.8149 108.0973 95.7519 120.6324 110.2778 110.3499 107.4775 128.9058 116.3029 114.7903 118.1727 118.3773 123.4486 119.3609 120.3994 120.2395 118.2441 121.7811 119.9747 118.1224 117.886 123.9852 118.7675 120.3008 120.9256 121.9709 121.3683 116.6605 117.5335 120.5349 121.9221 119.6438 119.2444 121.1118 120.5459 118.8591 120.595 121.2622 120.1627 118.575 123.8347 122.8172 113.3481 111.3925 108.5309 111.3742 108.6592 108.1695 108.6434 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 10 2 2 3 3 4 4 17 17 25 25 9 9 25 25 9 9 12 12 8 8 12 12 8 8 9 9 7 7 14 14 7 7 11 11 6 6 7 7 1 1 13 13 1 1 11 11 7 7 20 20 8 8 22 22 9 9 23 23 5 5 5 6 6 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 2 2 2 10 10 10 10 10 10 9 9 9 9 17 17 17 17 8 8 8 8 9 9 9 9 12 12 12 12 11 11 11 11 14 14 14 14 15 15 15 15 11 11 11 11 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 18 18 18 18 18 29 29 29 11 13 11 13 11 13 7 15 7 15 5 18 5 18 11 14 11 14 6 15 6 15 13 20 13 20 10 19 10 19 16 22 16 22 16 23 16 23 8 19 8 19 12 21 12 21 10 21 10 21 15 24 15 24 14 24 14 24 26 27 28 26 27 69.8147 -62.8457 -176.4626 -94.7561 86.1256 17.7497 -161.3687 153.507 -25.6114 179.1996 -0.9022 -1.1992 178.699 -0.146 179.8583 -179.7522 0.2521 -179.5869 0.2787 0.8197 -179.3148 179.5085 -0.3916 -0.9202 179.1797 -0.6877 179.0841 179.7418 -0.4863 -0.5243 -179.6365 179.61 0.4978 0.0103 179.9547 179.8746 -0.1809 -179.6766 0.3131 0.2199 -179.7904 -178.9914 0.1151 0.0688 179.1753 179.1425 0.2471 0.0802 -178.8151 0.2411 179.1201 -179.5409 -0.6619 -0.1952 179.9038 179.8614 -0.0395 0.0804 179.9829 -179.9092 -0.0066 119.9316 0.3468 -119.2074 -60.0726 -179.6574 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 254.19769999999983 AuxInfo=1/0/N:18,16,14,15,13,12,11,17,8,10,7,9,6,5,2,3,4,1/E:(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,16.1,17.1/rA:29SOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:s1;s1;s1;;;;s7;s6s7;s1;s8s10;s7;s10s12;s8;s9;s14s15;s5s6;s17;s11;s12;s13;s14;s15;s16;s6;s18;s18;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.688804 0.000000 1.440923 2.467573 0.000000 1.435987 2.502220 2.500493 0.000000 8.879296 9.314562 9.585242 9.430775 0.000000 6.803024 7.274068 7.671531 7.226489 2.308470 0.000000 4.542413 5.108961 5.270351 5.229077 4.347351 2.465817 0.000000 4.028111 4.620017 4.413927 5.026610 5.298203 3.754625 1.419673 0.000000 5.992862 6.496629 6.676168 6.649668 2.913776 1.428452 1.450929 2.462999 0.000000 1.718012 2.608699 2.622155 2.613864 7.165463 5.127307 2.824722 2.436464 4.274935 0.000000 2.693191 3.398195 2.991755 3.845898 6.670270 4.926491 2.460720 1.432367 3.776482 1.373149 0.000000 3.985922 4.570207 5.026055 4.335734 5.137194 2.901771 1.431068 2.451543 2.535061 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4.057150 7.167657 8.320754 0.000000 4.841245 5.358187 5.983120 4.952342 4.868773 2.561555 2.183298 3.438893 2.772042 3.411489 3.896264 1.090861 2.133256 4.649127 4.144787 4.912858 3.864121 4.259891 4.993941 0.000000 2.838677 3.455997 4.194246 2.582208 7.223231 4.932680 3.440097 3.916563 4.681513 2.178575 3.408404 2.149732 1.095658 5.345828 5.882168 6.154634 6.298318 6.715949 4.324662 2.470971 0.000000 5.237707 5.721913 5.038773 6.481763 6.206001 5.344212 3.448834 2.176777 3.916069 4.065565 2.697214 4.626840 4.869918 1.089056 3.422454 2.146842 6.301588 7.698155 2.440574 5.586157 5.944369 0.000000 7.857112 8.311533 8.316638 8.659065 2.062126 2.720531 3.461873 3.912735 2.163740 6.164486 5.345056 4.692535 5.890941 3.406114 1.098529 2.169838 2.695268 4.185279 5.939397 4.880905 6.831152 4.308801 0.000000 7.319991 7.765849 7.368590 8.411043 4.521194 4.619664 3.923030 3.425359 3.405541 5.840399 4.627400 5.353462 6.149082 2.147297 2.161295 1.091540 5.046852 6.548614 4.766919 5.985475 7.230343 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0.00395 0.22538 -0.07673 0.27986 -1.04229 0.02048 0.73605 -0.09381 0.77279 -0.33217 -0.05935 -1.23029 -0.17861 0.24549 0.15693 -0.02485 -0.02090 0.03849 -0.24665 -0.01794 0.03050 0.00320 0.06658 -0.05926 0.12255 0.01532 0.10086 -0.01279 0.12795 -0.11403 0.14918 -0.22155 -0.00317 -0.24832 0.13084 0.00642 -0.04592 -0.06863 0.01803 -0.11022 0.12295 0.01057 0.02395 -0.10642 -0.02014 -0.00044 -0.00702 0.01628 -0.00068 0.00243 -0.00136 -0.00468 -0.01400 0.00666 0.01146 -0.00564 -0.00064 -0.06379 0.00695 0.00285 0.00131 -0.02169 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74092 1.22755 0.97495 1.00615 1.17236 0.32515 1.80138 1.80128 1.79672 0.20764 0.20695 0.20914 0.77181 0.76765 0.70539 0.47923 0.21591 0.44928 1.13234 0.85949 0.93767 0.93292 1.11493 1.32102 1.02530 0.39318 0.55422 0.35775 1.13252 0.85904 0.95864 1.00893 1.17737 1.04035 1.19949 0.41865 0.32085 0.43103 1.13253 0.85902 0.96149 1.00826 1.22736 1.01090 1.17656 0.44140 0.29161 0.41045 1.13242 0.85926 0.97131 0.83826 1.24514 1.16349 1.01012 0.35867 0.26235 0.37007 1.15915 0.83112 0.82095 0.75975 0.97190 0.97399 1.16722 0.12402 0.17586 0.49235 1.17428 0.81376 0.75017 0.48580 0.91329 0.92575 0.79029 -0.08654 -0.16530 0.21590 1.17431 0.81378 0.75585 0.42923 0.91534 0.93166 0.77911 -0.20956 -0.25347 0.20670 1.17435 0.81392 0.76285 0.30661 0.89322 0.87709 0.81274 -0.11346 -0.07787 0.20404 1.17416 0.81389 0.74642 0.54969 0.84927 0.96563 0.88058 -0.09492 0.00813 0.24748 1.17436 0.81385 0.75145 0.60199 0.93469 0.95120 0.73182 0.07204 0.19589 0.20171 1.17432 0.81398 0.74977 0.52507 0.93491 0.92531 0.77772 0.06823 0.07243 0.25369 1.17434 0.81399 0.74997 0.55899 0.92983 0.94102 0.75727 -0.00927 0.14662 0.20636 1.17432 0.81400 0.75195 0.54130 0.94434 0.92182 0.77195 0.17611 0.13265 0.24289 1.17432 0.81403 0.75071 0.56879 0.98175 0.90277 0.75531 0.16244 0.01733 0.22811 1.17438 0.81405 0.75439 0.54219 0.93473 0.94354 0.74406 -0.02532 0.12025 0.23638 1.17452 0.81414 0.79621 0.21505 0.83956 0.92358 0.73714 0.09108 0.02488 0.14744 1.17415 0.81429 0.72460 0.72232 0.94160 0.88547 0.93230 0.25314 0.16585 0.20652 0.50746 0.20866 0.52317 0.27768 0.50811 0.21383 0.51775 0.22932 0.50039 0.18540 0.51655 0.24362 0.49793 0.19384 0.50697 0.24746 0.50282 0.22854 0.50696 0.24737 0.47685 0.12009 3.2593 1.4686 -1.3216 3.8114 -132.6804 -98.8938 -116.0058 16.1126 10.3567 0.2221 -16.8204 16.9662 -0.1458 16.1126 10.3567 0.2221 63.9525 -24.9235 6.1449 84.2991 28.0876 -67.9352 19.8703 -1.4445 -1.1030 -1.4708 -7341.8857 -1265.9233 -241.7492 255.0581 377.0273 17.4708 2.6353 -29.2068 14.2932 -1369.8543 -1145.1666 -293.9869 4.4212 1.5171 8.2517 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 0 254.19769999999983 AuxInfo=1/0/N:18,16,14,15,13,12,11,17,8,10,7,9,6,5,2,3,4,1/E:(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,16.1,17.1/rA:29SOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:s1;s1;s1;;;;s7;s6s7;s1;s8s10;s7;s10s12;s8;s9;s14s15;s5s6;s17;s11;s12;s13;s14;s15;s16;s6;s18;s18;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.859467 0.000000 1.617441 2.830846 0.000000 1.618691 2.819169 2.811459 0.000000 9.099948 9.480758 9.845369 9.705052 0.000000 6.948048 7.353843 7.873875 7.434492 2.354505 0.000000 4.680226 5.217192 5.458642 5.449255 4.431594 2.465020 0.000000 4.142778 4.749208 4.540280 5.250308 5.416082 3.782150 1.452762 0.000000 6.131400 6.596393 6.853211 6.864849 3.000238 1.420131 1.451911 2.492043 0.000000 1.868274 2.764851 2.863761 2.865995 7.235232 5.118259 2.812055 2.424962 4.263224 0.000000 2.801301 3.552356 3.124122 4.077198 6.785242 4.955577 2.490887 1.432779 3.803136 1.384842 0.000000 4.119289 4.652620 5.248612 4.536333 5.214772 2.916613 1.437124 2.482016 2.544320 2.405553 2.838398 0.000000 2.824640 3.473669 4.127487 3.165203 6.599593 4.311960 2.477142 2.868044 3.820364 1.417840 2.474500 1.395431 0.000000 5.280265 5.826860 5.340374 6.515296 5.331610 4.282957 2.502786 1.431394 2.862940 3.736062 2.483435 3.798054 4.299422 0.000000 6.912002 7.373103 7.368592 7.836490 2.887678 2.470114 2.475739 2.841489 1.407073 5.087001 4.274262 3.812000 4.952450 2.456289 0.000000 6.544264 7.034781 6.708772 7.677420 4.246678 3.769707 2.856455 2.442789 2.458665 4.867748 3.752466 4.292344 5.135686 1.394298 1.424177 0.000000 8.352249 8.724218 9.254027 8.814597 1.263105 1.404520 3.816042 5.034861 2.548496 6.518923 6.290680 4.307579 5.701844 5.288072 3.045099 4.467783 0.000000 9.088594 9.412250 10.158638 9.325883 2.454283 2.451479 4.873993 6.230760 3.835832 7.342069 7.354945 4.970508 6.301211 6.676610 4.544651 5.958994 1.528291 0.000000 2.915703 3.653018 2.658828 4.381541 7.606065 5.931474 3.488628 2.199218 4.688023 2.162633 1.095424 3.933577 3.461785 2.721936 4.919296 4.109875 7.222608 8.360630 0.000000 4.950539 5.399591 6.200395 5.098595 4.972913 2.624079 2.214862 3.489978 2.821336 3.386244 3.933323 1.095808 2.126092 4.708582 4.216515 4.978345 3.889900 4.244203 5.028142 0.000000 2.934291 3.502358 4.438500 2.729509 7.326396 4.981904 3.476827 3.960994 4.721796 2.186639 3.452092 2.180969 1.093491 5.392265 5.941185 6.210084 6.318540 6.693446 4.345405 2.465879 0.000000 5.333868 5.879729 5.074659 6.703366 6.341193 5.377894 3.489292 2.186155 3.957910 4.079739 2.702697 4.666488 4.926561 1.094979 3.453831 2.172739 6.365424 7.767787 2.479348 5.649326 5.996597 0.000000 7.989075 8.418556 8.456750 8.871717 2.139330 2.693376 3.459567 3.932442 2.156815 6.152345 5.365216 4.695490 5.923486 3.441968 1.090955 2.190899 2.720929 4.241353 5.993251 4.922997 6.865340 4.353541 0.000000 7.441832 7.910040 7.445250 8.641507 4.640486 4.639598 3.951050 3.440047 3.437202 5.847778 4.642431 5.387127 6.206580 2.162564 2.172202 1.094814 5.114702 6.640022 4.816804 6.056627 7.287271 2.510197 2.503195 0.000000 6.605409 6.989753 7.694360 6.908234 3.214448 1.020441 2.585282 4.028477 2.083835 4.864365 4.983517 2.486822 3.831350 4.814676 3.359323 4.541529 2.053260 2.484254 6.034905 1.862302 4.321760 5.891602 3.700476 5.492760 0.000000 8.953199 9.083064 10.130852 9.163059 3.181599 2.754979 4.987851 6.375832 4.123260 7.271276 7.401873 4.902376 6.159429 6.943617 4.971548 6.342934 2.188988 1.105904 8.432940 4.095096 6.457207 8.030105 4.786627 7.085225 2.532625 0.000000 10.156024 10.467897 11.188232 10.417202 2.562236 3.370743 5.833737 7.133420 4.670691 8.387605 8.324521 6.037068 7.382682 7.435174 5.146958 6.569404 2.147413 1.099096 9.299587 5.339636 7.791839 8.510568 4.629951 7.118888 3.554128 1.791312 0.000000 8.945813 9.431657 10.044120 9.017071 3.177614 2.759935 4.988814 6.381069 4.128677 7.269275 7.406340 4.891069 6.149492 6.953236 4.981801 6.354199 2.188761 1.105906 8.438118 4.069178 6.436659 8.040893 4.798644 7.098501 2.544302 1.791312 1.791137 0.000000 2.362122 1.001632 3.072474 3.005074 10.476784 8.332722 6.205933 5.710811 7.593432 3.663903 4.456654 5.593159 4.354604 6.751763 8.366693 7.991207 9.703700 10.351887 4.430056 6.295052 4.231784 6.725682 9.415621 8.840918 7.935148 9.994937 11.414423 10.344319 0.000000 0.8764113 0.1694862 0.1477861 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 203 203 203 203 203 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 9045 NPrTT= 46163 LenC2= 7745 LenP2D= 25061. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 3.84D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 202 202 202 202 202 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1215.61969325152 -1215.82905883633 -0.209365584810 -1216.01694108261 -0.187882246280 -1212.79671714395 3.220223938668 -1215.84383815762 -3.047121013672 -1216.19479322706 -0.350955069443 -1216.25544173387 -0.060648506807 -1216.26601369112 -0.010571957250 -1216.26727109803 -0.001257406913 -1216.26739020127 -0.000119103237 -1216.26739758726 -0.000007385992 -1216.26739936887 -0.000001781610 -1216.26742248116 -0.000023112291 -1216.26742253015 -0.000000048990 -1216.26742263901 -0.000000108855 -1216.26742283354 -0.000000194530 -1216.26742284333 -0.000000009794 -1216.26742284402 -0.000000000691 -1216.26742284416 -0.000000000136 -1216.26742284415 0.000000000006 -1216.26742284417 -0.000000000018 -1216.26742284 21 1.213424384763e+03 -5.657516800106e+03 1.827302656479e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283378. IVT= 153428 IEndB= 153428 NGot= 939524096 MDV= 693937579 LenX= 693937579 LenY= 693893038 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.28230416e+00 5.77781397e-01 -5.19973040e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.070154161 -0.014311474 -0.081374140 0.024277154 0.010475317 -0.058543484 -0.085573089 -0.161954649 0.069216842 -0.048028544 0.176008432 0.074418119 0.044528951 -0.056259131 0.000328158 -0.003706731 -0.004658729 0.000097088 0.013402608 0.010280961 -0.000711672 -0.013221053 -0.010842580 0.001178197 -0.001487686 0.023194562 -0.000195089 0.058286087 0.006128061 -0.000677347 0.004433139 -0.019218956 -0.001024508 0.014576483 -0.004986515 0.000501134 -0.015794350 0.012802237 -0.000872223 -0.017155377 -0.001779762 0.000162276 0.016596548 -0.018276848 0.000060514 0.012178262 -0.003777662 -0.000106484 -0.048271866 0.048023638 -0.000220577 0.015080433 0.012351914 -0.000208243 -0.000821758 0.001679474 -0.000005217 -0.003085062 0.004861702 0.000036051 -0.000348489 -0.000655322 0.000191496 -0.002940437 -0.003246446 0.000080697 -0.006478159 0.003732168 0.000028143 0.000274100 -0.002129951 0.000000365 0.006715445 -0.001908770 -0.000053326 -0.004027839 0.001623877 -0.003604945 -0.002454858 -0.002658483 0.000038830 -0.003974664 0.001695520 0.003616413 -0.023133409 -0.006192589 -0.002357069 0.176008432 0.035675636 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1216.34979921649 -1216.34984844029 -0.000049223801 -1216.34984395334 0.000004486950 -1216.34984918611 -0.000005232763 -1216.35003099504 -0.000181808929 -1216.35002878769 0.000002207344 -1216.35003137272 -0.000002585024 -1216.35003127074 0.000000101973 -1216.35003142859 -0.000000157852 -1216.35003143918 -0.000000010587 -1216.35003143970 -0.000000000514 -1216.35003143984 -0.000000000148 -1216.35003143985 -0.000000000008 -1216.35003143985 0.000000000006 -1216.35003144 14 1.211490568276e+03 -5.574697181568e+03 1.787424041425e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283378. IVT= 153428 IEndB= 153428 NGot= 939524096 MDV= 693937579 LenX= 693937579 LenY= 693893038 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 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 -88.326285 -18.807764 -18.790308 -18.790004 -18.760015 -14.065446 -10.030037 -9.982146 -9.978718 -9.956645 -9.953148 -9.952090 -9.950832 -9.950460 -9.929442 -9.927285 -9.922174 -9.922051 -7.916811 -5.936399 -5.935494 -5.933926 -1.009160 -0.973817 -0.923277 -0.906107 -0.888843 -0.830897 -0.784341 -0.742158 -0.721560 -0.705029 -0.676203 -0.655119 -0.603847 -0.597952 -0.578863 -0.541827 -0.524428 -0.494916 -0.483098 -0.479385 -0.468437 -0.444321 -0.431321 -0.427597 -0.424703 -0.420291 -0.406298 -0.399384 -0.390257 -0.380799 -0.375636 -0.369504 -0.364885 -0.358874 -0.338794 -0.331081 -0.325841 -0.302445 -0.291389 -0.281609 -0.272205 -0.264735 -0.263675 -0.254851 -0.251838 -0.224373 -0.210306 -0.126934 -0.105685 -0.086115 -0.060816 -0.047825 -0.017370 -0.011513 0.006314 0.020587 0.027479 0.044518 0.081260 0.087986 0.094018 0.104740 0.106966 0.114440 0.129717 0.133817 0.144752 0.152342 0.162760 0.165099 0.184353 0.194492 0.200880 0.206742 0.219505 0.229237 0.236738 0.241584 0.255398 0.261420 0.266148 0.277871 0.279905 0.282684 0.299813 0.306936 0.313709 0.321146 0.328986 0.336030 0.346801 0.349577 0.354482 0.357485 0.358956 0.372373 0.377660 0.382184 0.385899 0.394202 0.402409 0.412397 0.427368 0.431348 0.436386 0.465025 0.479049 0.488879 0.495170 0.514638 0.517902 0.538735 0.542961 0.565546 0.575898 0.584135 0.592801 0.598306 0.608006 0.613618 0.623185 0.634339 0.641758 0.676671 0.698406 0.720966 0.725784 0.729010 0.749665 0.760269 0.774307 0.788381 0.795749 0.803577 0.809971 0.834204 0.845302 0.862194 0.897251 0.901115 0.936477 0.947120 0.952327 0.977388 0.988579 1.015041 1.023069 1.033668 1.051948 1.063513 1.075686 1.114142 1.151918 1.159863 1.192849 1.215647 1.273548 1.285039 1.323498 1.329327 1.380425 1.389917 1.407605 1.447749 1.585216 1.666117 5.002816 5.043000 5.078346 7.312050 22.237090 22.389027 22.447558 22.538428 22.552712 22.590681 22.597238 22.641299 22.681676 22.700080 22.742345 22.764574 31.473267 41.348169 41.404699 41.443059 41.523903 191.546156 121.098349 29.119342 29.118325 29.118432 29.117267 22.044646 15.958858 15.955914 15.952489 15.953514 15.953446 15.952840 15.954034 15.954546 15.955020 15.954117 15.953863 15.954842 18.407960 17.470591 17.476550 17.477124 2.582413 2.462451 2.776589 2.869166 2.076159 1.567421 1.605712 1.662785 1.797114 1.602246 1.688888 2.274485 1.584491 1.641882 1.703977 1.694593 1.355704 1.765279 1.612923 2.030000 1.537580 1.576376 1.634666 1.098645 1.361009 2.020498 1.788040 1.485826 0.976751 1.418458 1.838079 1.751535 1.936311 1.217229 1.583729 1.490642 1.296264 1.344290 2.185700 2.246819 1.986289 1.991320 2.058188 1.327359 2.460869 2.393077 1.483389 3.213051 1.805505 1.946700 1.857487 2.548259 1.787401 2.715052 2.878389 1.562498 1.899179 1.485144 1.234413 1.370908 1.367831 1.390332 1.832548 1.401158 1.349049 1.295990 1.234518 1.493577 1.208887 1.525480 1.565123 1.778761 1.154050 1.161041 1.245888 1.215077 1.608127 1.255679 1.980837 1.374539 1.347405 1.394381 1.349410 1.584585 2.000163 1.450805 1.712845 1.646806 1.730632 1.966705 2.295328 1.746006 2.192014 1.715707 1.494851 2.281828 1.735919 1.796736 2.347825 2.042977 2.195977 1.755431 2.266293 1.805104 1.997989 2.317181 1.618664 2.674096 3.022821 2.625451 2.563258 2.387896 1.810601 2.483174 2.169595 2.354584 2.474075 2.410500 2.736080 2.714277 3.341972 2.265167 2.389761 2.580993 2.540080 2.665244 2.367148 2.520193 2.656009 2.395443 2.551979 2.508827 2.390165 2.764496 2.610859 2.884158 2.559097 2.927822 2.905645 2.734423 2.920976 2.973967 2.902467 3.000728 2.971391 2.819971 2.996272 2.533170 2.943970 2.738076 2.893393 2.839606 2.954589 2.980414 2.857928 2.675265 3.057369 4.139761 3.191510 3.094262 3.501707 4.335065 3.224221 3.300217 4.801480 4.974733 13.805840 13.878448 13.877538 29.718590 57.410315 57.405569 57.406135 57.402707 57.407486 57.396444 57.400192 57.404034 57.402671 57.398272 57.391881 57.377762 80.072395 105.861220 105.855550 105.852967 105.846218 495.336260 1.211490568276D+03 PT3285.400S 2017-12-17T09:06:03.000+01:00 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 S O O O O N C C C C C C C C C C C C H H H H H H H H H H H 1.140546 -0.628823 -0.546875 -0.519578 -0.211086 -0.476315 0.182597 0.457039 0.346512 -0.140337 -0.428988 -0.295420 -0.269121 -0.471339 -0.355567 -0.238645 0.236405 -0.820238 0.283881 0.199156 0.278065 0.252933 0.314206 0.239828 0.308227 0.245571 0.268638 0.245668 0.403058 0.00000 -14.06545 -10.03004 -9.98215 -9.97872 -9.95664 -9.95315 -9.95209 -9.95083 -9.95046 -9.92944 -9.92728 -9.92217 -9.92205 -7.91681 -5.93640 -5.93549 -5.93393 -1.00916 -0.97382 -0.92328 -0.90611 -0.88884 -0.83090 -0.78434 -0.74216 -0.72156 -0.70503 -0.67620 -0.65512 -0.60385 -0.59795 -0.57886 -0.54183 -0.52443 -0.49492 -0.48310 -0.47939 -0.46844 -0.44432 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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 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 -88.32628 -18.80776 -18.79031 -18.79000 -18.76002 -14.06545 -10.03004 -9.98215 -9.97872 -9.95664 -9.95315 -9.95209 -9.95083 -9.95046 -9.92944 -9.92728 -9.92217 -9.92205 -7.91681 -5.93640 -5.93549 -5.93393 -1.00916 -0.97382 -0.92328 -0.90611 -0.88884 -0.83090 -0.78434 -0.74216 -0.72156 -0.70503 -0.67620 -0.65512 -0.60385 -0.59795 -0.57886 -0.54183 -0.52443 -0.49492 -0.48310 -0.47939 -0.46844 -0.44432 -0.43132 -0.42760 -0.42470 -0.42029 -0.40630 -0.39938 -0.39026 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0.81386 0.74934 0.59832 0.76521 0.95874 0.86028 -0.06772 -0.03139 0.25433 1.17436 0.81388 0.75232 0.59828 0.93058 0.94592 0.74167 0.07201 0.18278 0.20923 1.17435 0.81401 0.74953 0.54347 0.92179 0.92392 0.77407 0.08141 0.06776 0.25832 1.17436 0.81403 0.75143 0.55943 0.91823 0.94112 0.76139 0.00843 0.14457 0.21147 1.17435 0.81403 0.75136 0.56084 0.93534 0.91854 0.76781 0.17048 0.12816 0.24460 1.17435 0.81405 0.75213 0.57206 0.98004 0.89317 0.75230 0.16655 0.03179 0.23034 1.17441 0.81408 0.75507 0.54847 0.92551 0.94075 0.73985 -0.02269 0.11385 0.23897 1.17458 0.81418 0.79460 0.24409 0.82804 0.91004 0.72726 0.09479 0.03099 0.16093 1.17418 0.81430 0.72451 0.72900 0.94623 0.86875 0.92660 0.25955 0.15789 0.20052 0.50582 0.20257 0.51968 0.27839 0.50743 0.20879 0.51447 0.23316 0.50344 0.18108 0.51459 0.24754 0.50000 0.18540 0.50461 0.25568 0.50443 0.22177 0.50454 0.25498 0.47377 0.14301 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 S O O O O N C C C C C C C C C C C C H H H H H H H H H H H 0.987636 -0.567473 -0.501118 -0.502588 -0.245431 -0.450290 0.186147 0.444085 0.345230 -0.075389 -0.421020 -0.308643 -0.284442 -0.465499 -0.366773 -0.228254 0.220501 -0.801530 0.291613 0.201932 0.283780 0.252371 0.315474 0.237871 0.314601 0.239709 0.273799 0.240475 0.383228 0.00000 1.12009782e+00 8.61634038e-01 -5.69120637e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8470 2.1901 -1.4466 3.8722 -137.0692 -97.9431 -117.6143 11.6334 10.3765 -2.0027 -19.5270 19.5991 -0.0721 11.6334 10.3765 -2.0027 42.6536 -19.7528 4.6078 83.9255 52.9301 -74.9787 23.7099 3.8577 -2.9089 8.7582 -7748.8131 -1322.0186 -277.7127 114.2480 399.6550 4.6498 8.2800 -28.0949 16.3304 -1408.6264 -1205.7627 -310.1221 -52.7631 11.9635 -9.7053 0 -1216.3500314 4.297E-9 4.476E-5 -14.5178261,14.5714282,-0.0536021,8.64914,7.7147048,-1.4889932 C01 [X(C12H11N1O4S1)] 1.1200978 0.861634 -0.5691206 @ 0.000202892 0.000048255 0.000050283 -0.000000102 0.000036481 -0.000082261 -0.000041425 -0.000071309 0.000034830 0.000004565 -0.000028768 -0.000003165 0.000025226 -0.000027481 0.000004930 -0.000026070 -0.000042667 -0.000006951 0.000026878 0.000002931 -0.000007619 -0.000063078 -0.000010120 0.000006641 -0.000001464 0.000064155 0.000007625 -0.000265452 0.000045742 0.000009140 0.000115001 -0.000003843 0.000006056 -0.000001326 -0.000011923 0.000005797 0.000050531 -0.000027389 -0.000024557 0.000008938 -0.000007225 0.000004630 -0.000011206 -0.000039781 0.000007370 0.000005036 0.000018194 -0.000003077 -0.000024131 0.000011199 0.000004787 0.000028719 0.000054740 -0.000012239 -0.000010481 -0.000004544 -0.000002285 -0.000011415 0.000007993 -0.000008589 0.000000770 0.000004057 0.000000554 0.000001316 0.000002309 0.000001653 0.000006290 0.000002547 -0.000001213 0.000002792 0.000001187 0.000001032 0.000004764 0.000009286 0.000005523 -0.000009364 -0.000003942 0.000005086 -0.000008813 -0.000005288 -0.000001784 -0.000004110 -0.000010562 0.000002845 -0.000005281 -0.000014236 -0.000005040 254.19769999999983 AuxInfo=1/0/N:18,16,14,15,13,12,11,17,8,10,7,9,6,5,2,3,4,1/E:(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,16.1,17.1/rA:29SOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:s1;s1;s1;;;;s7;s6s7;s1;s8s10;s7;s10s12;s8;s9;s14s15;s5s6;s17;s11;s12;s13;s14;s15;s16;s6;s18;s18;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000235551 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C12H11NO4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.19769999999983 0 1 AuxInfo=1/0/N:18,16,14,15,13,12,11,17,8,10,7,9,6,5,2,3,4,1/E:(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,16.1,17.1/rA:29SOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:s1;s1;s1;;;;s7;s6s7;s1;s8s10;s7;s10s12;s8;s9;s14s15;s5s6;s17;s11;s12;s13;s14;s15;s16;s6;s18;s18;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13736.inp" -scrdir="/scratch/" chk=000235551-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 000235551 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 32 16 16 16 16 14 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 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 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 (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| 0.000227 0.000043 0.033036 0.008006 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.176924e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1359.4325413647 210 488 210 69 69 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 29 29 29 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 0 254.19769999999983 AuxInfo=1/0/N:18,16,14,15,13,12,11,17,8,10,7,9,6,5,2,3,4,1/E:(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,16.1,17.1/rA:29SOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:s1;s1;s1;;;;s7;s6s7;s1;s8s10;s7;s10s12;s8;s9;s14s15;s5s6;s17;s11;s12;s13;s14;s15;s16;s6;s18;s18;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.859467 0.000000 1.617441 2.830846 0.000000 1.618691 2.819170 2.811459 0.000000 9.099948 9.480758 9.845368 9.705052 0.000000 6.948048 7.353843 7.873876 7.434493 2.354504 0.000000 4.680226 5.217191 5.458642 5.449255 4.431594 2.465021 0.000000 4.142778 4.749208 4.540281 5.250309 5.416081 3.782150 1.452761 0.000000 6.131400 6.596393 6.853211 6.864849 3.000238 1.420131 1.451911 2.492042 0.000000 1.868275 2.764851 2.863761 2.865995 7.235231 5.118259 2.812055 2.424962 4.263223 0.000000 2.801301 3.552356 3.124122 4.077198 6.785241 4.955577 2.490887 1.432780 3.803135 1.384842 0.000000 4.119289 4.652620 5.248612 4.536333 5.214772 2.916614 1.437124 2.482015 2.544320 2.405553 2.838398 0.000000 2.824640 3.473669 4.127487 3.165204 6.599593 4.311960 2.477142 2.868044 3.820364 1.417840 2.474500 1.395431 0.000000 5.280265 5.826859 5.340374 6.515296 5.331610 4.282957 2.502785 1.431394 2.862940 3.736062 2.483434 3.798054 4.299421 0.000000 6.912003 7.373103 7.368592 7.836491 2.887678 2.470114 2.475740 2.841489 1.407074 5.087002 4.274263 3.812001 4.952450 2.456290 0.000000 6.544264 7.034781 6.708772 7.677420 4.246677 3.769706 2.856455 2.442789 2.458664 4.867747 3.752466 4.292344 5.135686 1.394299 1.424176 0.000000 8.352249 8.724218 9.254028 8.814598 1.263104 1.404520 3.816043 5.034860 2.548497 6.518923 6.290680 4.307580 5.701844 5.288072 3.045099 4.467782 0.000000 9.088594 9.412250 10.158637 9.325882 2.454283 2.451479 4.873993 6.230759 3.835832 7.342069 7.354945 4.970508 6.301210 6.676610 4.544652 5.958993 1.528292 0.000000 2.915703 3.653018 2.658828 4.381541 7.606065 5.931475 3.488628 2.199219 4.688023 2.162633 1.095424 3.933577 3.461785 2.721935 4.919296 4.109875 7.222609 8.360630 0.000000 4.950539 5.399591 6.200396 5.098595 4.972912 2.624079 2.214862 3.489977 2.821336 3.386244 3.933323 1.095808 2.126092 4.708582 4.216515 4.978345 3.889900 4.244202 5.028142 0.000000 2.934291 3.502358 4.438500 2.729509 7.326395 4.981904 3.476827 3.960993 4.721795 2.186638 3.452092 2.180969 1.093491 5.392264 5.941185 6.210083 6.318540 6.693446 4.345405 2.465879 0.000000 5.333868 5.879729 5.074658 6.703365 6.341193 5.377894 3.489292 2.186156 3.957911 4.079739 2.702696 4.666487 4.926560 1.094978 3.453832 2.172739 6.365424 7.767787 2.479348 5.649326 5.996597 0.000000 7.989075 8.418556 8.456750 8.871717 2.139330 2.693376 3.459567 3.932442 2.156815 6.152345 5.365216 4.695491 5.923486 3.441968 1.090955 2.190899 2.720928 4.241354 5.993252 4.922996 6.865340 4.353541 0.000000 7.441833 7.910040 7.445250 8.641507 4.640485 4.639597 3.951050 3.440048 3.437202 5.847778 4.642431 5.387127 6.206580 2.162565 2.172202 1.094814 5.114702 6.640022 4.816805 6.056627 7.287271 2.510198 2.503195 0.000000 6.605409 6.989753 7.694360 6.908235 3.214448 1.020442 2.585282 4.028477 2.083835 4.864365 4.983517 2.486823 3.831350 4.814677 3.359323 4.541529 2.053261 2.484254 6.034905 1.862301 4.321759 5.891602 3.700476 5.492760 0.000000 8.953199 9.083064 10.130851 9.163059 3.181599 2.754979 4.987851 6.375832 4.123260 7.271275 7.401873 4.902377 6.159428 6.943617 4.971548 6.342934 2.188989 1.105903 8.432940 4.095095 6.457207 8.030106 4.786627 7.085225 2.532624 0.000000 10.156024 10.467896 11.188232 10.417203 2.562237 3.370742 5.833738 7.133420 4.670691 8.387605 8.324521 6.037069 7.382682 7.435174 5.146958 6.569403 2.147413 1.099096 9.299587 5.339636 7.791838 8.510568 4.629951 7.118888 3.554128 1.791313 0.000000 8.945813 9.431657 10.044120 9.017072 3.177614 2.759935 4.988814 6.381068 4.128677 7.269275 7.406340 4.891070 6.149492 6.953236 4.981801 6.354198 2.188761 1.105905 8.438118 4.069178 6.436658 8.040893 4.798643 7.098500 2.544301 1.791312 1.791137 0.000000 2.362122 1.001633 3.072474 3.005074 10.476783 8.332723 6.205933 5.710812 7.593432 3.663903 4.456654 5.593159 4.354604 6.751763 8.366693 7.991208 9.703700 10.351887 4.430056 6.295052 4.231784 6.725682 9.415622 8.840918 7.935148 9.994937 11.414423 10.344319 0.000000 C12H11NO4S 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 0 254.19769999999983 AuxInfo=1/0/N:18,16,14,15,13,12,11,17,8,10,7,9,6,5,2,3,4,1/E:(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,16.1,17.1/rA:29SOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:s1;s1;s1;;;;s7;s6s7;s1;s8s10;s7;s10s12;s8;s9;s14s15;s5s6;s17;s11;s12;s13;s14;s15;s16;s6;s18;s18;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8764113 0.1694862 0.1477861 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= 9045 NPrTT= 46163 LenC2= 7745 LenP2D= 25061. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 3.84D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 202 202 202 202 202 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1215.64414014769 -1215.72681475771 -0.082674610020 -1212.41450448179 3.312310275920 -1215.77400275999 -3.359498278198 -1215.51416587324 0.259836886749 -1216.33302327617 -0.818857402930 -1216.34508061284 -0.012057336666 -1216.34876181521 -0.003681202369 -1216.34948743797 -0.000725622765 -1216.34969787938 -0.000210441414 -1216.34983357290 -0.000135693511 -1216.34984070157 -0.000007128670 -1216.35001851769 -0.000177816129 -1216.35001488313 0.000003634566 -1216.35001910711 -0.000004223984 -1216.35001908786 0.000000019252 -1216.35001919705 -0.000000109188 -1216.35001922573 -0.000000028678 -1216.35001922677 -0.000000001046 -1216.35001922699 -0.000000000221 -1216.35001922705 -0.000000000058 -1216.35001922708 -0.000000000030 -1216.35001923 22 1.211490604698e+03 -5.574697200485e+03 1.787424035195e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283722. IVT= 153772 IEndB= 153772 NGot= 939524096 MDV= 693937235 LenX= 693937235 LenY= 693892694 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= 22155 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523592 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250138720. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.08D-14 1.11D-09 XBig12= 7.15D+02 1.49D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.08D-14 1.11D-09 XBig12= 3.32D+02 3.96D+00. 87 vectors produced by pass 2 Test12= 1.08D-14 1.11D-09 XBig12= 1.06D+00 1.65D-01. 87 vectors produced by pass 3 Test12= 1.08D-14 1.11D-09 XBig12= 1.11D-03 6.83D-03. 74 vectors produced by pass 4 Test12= 1.08D-14 1.11D-09 XBig12= 3.03D-07 4.22D-05. 18 vectors produced by pass 5 Test12= 1.08D-14 1.11D-09 XBig12= 2.78D-11 8.08D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.11D-09 XBig12= 4.03D-15 7.26D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 443 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 286.032 9.323 195.523 0.991 0.972 91.495 519.959 35.877 491.111 18.117 7.777 188.997 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1803.900S 2017-12-17T09:13:41.000+01:00 -88.32628 -18.80776 -18.79031 -18.79000 -18.76001 -14.06545 -10.03004 -9.98215 -9.97872 -9.95665 -9.95315 -9.95209 -9.95083 -9.95046 -9.92944 -9.92729 -9.92217 -9.92205 -7.91681 -5.93640 -5.93549 -5.93392 -1.00916 -0.97382 -0.92328 -0.90611 -0.88884 -0.83090 -0.78434 -0.74216 -0.72156 -0.70503 -0.67620 -0.65512 -0.60385 -0.59795 -0.57886 -0.54183 -0.52443 -0.49492 -0.48310 -0.47938 -0.46844 -0.44432 -0.43132 -0.42760 -0.42470 -0.42029 -0.40630 -0.39938 -0.39026 -0.38080 -0.37564 -0.36950 -0.36489 -0.35887 -0.33879 -0.33108 -0.32584 -0.30245 -0.29139 -0.28161 -0.27220 -0.26473 -0.26367 -0.25485 -0.25184 -0.22437 -0.21031 -0.12693 -0.10569 -0.08612 -0.06082 -0.04783 -0.01737 -0.01151 0.00632 0.02059 0.02748 0.04452 0.08126 0.08798 0.09402 0.10474 0.10697 0.11444 0.12972 0.13381 0.14475 0.15234 0.16276 0.16510 0.18435 0.19449 0.20088 0.20674 0.21950 0.22923 0.23674 0.24157 0.25540 0.26142 0.26614 0.27786 0.27991 0.28268 0.29981 0.30693 0.31371 0.32114 0.32898 0.33603 0.34680 0.34958 0.35448 0.35748 0.35897 0.37237 0.37766 0.38218 0.38590 0.39420 0.40241 0.41241 0.42737 0.43136 0.43639 0.46502 0.47905 0.48888 0.49517 0.51464 0.51791 0.53874 0.54296 0.56554 0.57591 0.58414 0.59280 0.59831 0.60801 0.61362 0.62319 0.63434 0.64176 0.67667 0.69840 0.72097 0.72579 0.72901 0.74967 0.76027 0.77430 0.78838 0.79575 0.80357 0.80997 0.83420 0.84532 0.86219 0.89725 0.90111 0.93647 0.94712 0.95232 0.97739 0.98857 1.01503 1.02306 1.03367 1.05195 1.06350 1.07568 1.11413 1.15190 1.15985 1.19284 1.21565 1.27354 1.28504 1.32350 1.32932 1.38043 1.38991 1.40760 1.44776 1.58522 1.66612 5.00282 5.04300 5.07835 7.31206 22.23709 22.38903 22.44756 22.53843 22.55271 22.59068 22.59724 22.64130 22.68167 22.70008 22.74234 22.76457 31.47327 41.34817 41.40470 41.44306 41.52391 191.54616 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 S O O O O N C C C C C C C C C C C C H H H H H H H H H H H 0.987665 -0.567481 -0.501134 -0.502581 -0.245435 -0.450296 0.186087 0.444036 0.345269 -0.075334 -0.421049 -0.308612 -0.284439 -0.465481 -0.366750 -0.228257 0.220498 -0.801535 0.291609 0.201924 0.283779 0.252361 0.315472 0.237869 0.314601 0.239708 0.273799 0.240478 0.383228 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S O O O O N C C C C C C C C C C C C 0.987665 -0.184252 -0.501134 -0.502581 -0.245435 -0.135695 0.186087 0.444036 0.345269 -0.075334 -0.129440 -0.106688 -0.000660 -0.213119 -0.051278 0.009612 0.220498 -0.047550 0.00000 1.12596812e+00 -8.62104289e-01 5.56604368e-01 2.86032119e+02 9.32273821e+00 1.95522884e+02 9.91332211e-01 9.72381321e-01 9.14948715e+01 -76.2574 -4.3213 -1.6994 -0.0004 0.0020 0.0021 5.5822 25.9716 36.7158 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -76.2526 25.8287 36.7083 47.1602 85.4272 87.5683 138.2850 146.9311 157.4657 174.7155 193.2085 250.8110 269.1404 279.8792 294.3728 320.1396 343.4759 348.2453 418.5929 423.1311 454.8621 495.6949 496.5862 538.1820 545.6883 566.5645 578.9408 590.6457 627.3174 649.5123 658.0074 757.8911 761.3497 798.0649 802.1100 828.9635 833.8419 862.7080 920.6823 920.7722 949.7755 955.2025 968.5576 977.0767 1002.5519 1031.5413 1046.2099 1048.6663 1073.4822 1095.6821 1171.3159 1191.6835 1219.7000 1227.6649 1271.7047 1288.3574 1342.2396 1376.6566 1386.3799 1415.8812 1437.1235 1446.2062 1452.5675 1467.8304 1488.1360 1535.5426 1584.5961 1596.9442 1621.3456 1643.8453 2988.1499 3073.1947 3130.6631 3137.7185 3140.5675 3150.4090 3162.5161 3172.2382 3194.8652 3480.6688 3554.1618 1.0649 6.9325 6.7381 4.5461 4.7531 6.4387 3.8006 5.7201 4.3899 1.7505 8.4248 3.5297 4.5708 4.6634 5.7935 4.7381 6.7480 8.0103 8.9309 3.1474 4.7653 3.6864 4.8765 6.4329 5.4673 3.6161 5.1778 2.0171 2.2891 3.5225 5.0763 3.9027 1.8187 6.5127 1.3073 2.7692 9.6827 4.8105 4.9202 1.4930 1.4831 1.4097 13.2791 1.8320 1.3478 1.6652 2.9167 1.2274 2.0727 2.1310 1.3470 1.3020 2.0512 1.8410 1.8038 2.3169 2.2807 1.2315 3.4552 6.1398 2.3937 1.5527 1.7031 1.0467 2.3637 2.8043 6.0898 7.2428 6.9331 4.4002 1.0385 1.0984 1.0877 1.0978 1.0874 1.0927 1.0973 1.0957 1.0948 1.0661 1.0753 0.0036 0.0027 0.0053 0.0060 0.0204 0.0291 0.0428 0.0728 0.0641 0.0315 0.1853 0.1308 0.1951 0.2152 0.2958 0.2861 0.4691 0.5724 0.9220 0.3320 0.5809 0.5337 0.7085 1.0978 0.9592 0.6839 1.0225 0.4146 0.5307 0.8755 1.2950 1.3208 0.6211 2.4439 0.4956 1.1212 3.9666 2.1094 2.4573 0.7458 0.7883 0.7578 7.3395 1.0305 0.7982 1.0439 1.8810 0.7953 1.4073 1.5073 1.0889 1.0894 1.7979 1.6348 1.7188 2.2659 2.4209 1.3751 3.9128 7.2521 2.9128 1.9133 2.1172 1.3286 3.0840 3.8959 9.0093 10.8827 10.7381 7.0057 5.4635 6.1119 6.2809 6.3681 6.3193 6.3897 6.4658 6.4962 6.5841 7.6099 8.0034 0.0039 1.5016 10.5015 1.4246 0.3942 2.5079 2.2442 3.7288 5.4847 47.4737 5.7725 26.8549 5.7387 22.1205 38.0185 6.1953 9.4348 4.8175 81.9651 16.6619 0.1441 12.7815 12.3286 82.5019 12.4246 9.8456 59.4281 72.5438 17.2878 17.8709 14.0385 0.2387 0.4076 10.6325 109.3230 3.3343 67.4606 7.5295 5.6479 29.9450 2.7574 2.8662 75.6726 35.3216 7.0692 8.0237 12.5010 76.0425 41.3595 9.1076 8.3696 18.3126 56.6260 5.6146 12.9771 96.1281 42.7653 50.0902 206.1436 24.3946 1.3993 51.5476 51.6872 21.2787 237.2196 263.3850 44.2066 11.6547 18.6674 122.8798 5.8837 13.1721 19.1549 6.4059 2.1410 3.9339 17.9016 8.7654 9.3295 45.7463 16.2516 16 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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