Gaussian 09 GINC-KIMIK2063 CBGUSER 000046670 EM64L-G09RevD.01 13-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 262.22299999999984 0 1 AuxInfo=1/0/N:16,19,15,14,10,13,17,9,7,18,12,8,11,6,5,4,2,3,1/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,17.1,18.1/rA:30SO1O1N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;;s1;;;s4s7;;s7s9;s4s9;s1;s7s12;s8;s12s14;s9;s11;s6s17;s16s18;s10;s13;s14;s15;s16;s17;s19;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1078.inp" -scrdir="/scratch/" chk=000046670.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000046670 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 5 5 6 6 6 7 7 7 8 9 9 9 10 11 12 12 13 14 14 15 16 16 17 17 18 19 2 3 5 12 8 11 27 28 18 29 30 8 10 13 14 10 11 16 20 17 13 15 21 15 22 23 19 24 18 25 19 26 1.4565 1.4565 1.7089 1.745 1.347 1.3471 1.0274 1.0273 1.4105 1.0113 1.0113 1.4052 1.3986 1.4058 1.3924 1.3985 1.4051 1.4058 1.0893 1.3923 1.3916 1.3891 1.088 1.397 1.0886 1.0865 1.3917 1.0878 1.3972 1.0895 1.389 1.0865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 8 1 1 27 18 18 29 8 8 10 4 4 7 10 10 11 7 7 9 4 4 9 1 1 13 7 7 12 8 8 15 12 12 14 9 9 19 11 11 18 6 6 17 16 16 18 1 1 1 1 1 1 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 3 5 12 5 12 12 11 27 28 28 29 30 30 10 13 13 7 14 14 11 16 16 9 20 20 9 17 17 13 15 15 12 21 21 15 22 22 14 23 23 19 24 24 18 25 25 17 19 19 18 26 26 119.7372 108.7922 108.4279 108.6865 108.5602 101.0185 120.0872 117.6491 117.6465 113.8622 120.0526 120.0276 119.9198 117.7726 120.4489 121.7785 121.8993 120.0603 118.0404 117.7812 121.7697 120.4491 120.5667 119.7301 119.7032 121.893 120.0578 118.0492 120.2581 120.2332 119.5087 120.3782 119.377 120.2435 121.6648 119.7484 118.5867 119.9589 121.3405 118.6995 120.3765 120.6093 119.0142 121.6561 119.048 119.2958 120.0023 120.0377 119.96 119.509 119.516 120.975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 2 2 3 3 5 5 11 11 8 8 29 29 30 30 10 10 13 13 8 8 13 13 8 8 10 10 4 4 7 7 11 11 16 16 10 10 16 16 10 10 11 11 4 4 9 9 1 1 15 15 1 1 13 13 8 8 22 22 9 9 24 24 11 11 25 25 6 6 17 17 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 5 5 5 5 5 5 12 12 12 12 12 12 8 8 11 11 18 18 18 18 8 8 8 8 10 10 10 10 13 13 13 13 14 14 14 14 10 10 10 10 11 11 11 11 16 16 16 16 17 17 17 17 13 13 13 13 15 15 15 15 15 15 15 15 19 19 19 19 18 18 18 18 19 19 19 19 27 28 27 28 27 28 13 15 13 15 13 15 7 14 9 17 17 19 17 19 4 14 4 14 9 20 9 20 12 21 12 21 15 22 15 22 7 20 7 20 4 17 4 17 19 24 19 24 18 25 18 25 7 21 7 21 14 23 14 23 12 23 12 23 18 26 18 26 6 19 6 19 16 26 16 26 -5.0678 137.1149 -136.9959 5.1869 108.9135 -108.9037 -155.7346 24.259 -24.1755 155.8182 90.0101 -89.9963 -0.019 179.9884 0.0071 -179.9978 -0.058 179.9567 -179.9626 0.0521 0.0113 -179.9959 -179.9848 0.008 0.008 179.9918 -179.9959 -0.0121 -0.0108 -179.6031 179.9933 0.4009 179.9918 -0.0998 -0.0011 179.9073 -0.0189 179.9973 179.985 0.0012 0.0117 -179.9835 -179.9922 0.0126 179.9889 -0.0078 -0.007 179.9963 179.999 -0.0006 -0.0058 179.9947 -179.9999 -0.4111 0.0064 179.5952 -179.9932 0.3979 0.0005 -179.6084 -0.0032 179.616 -179.9126 -0.2934 -0.0058 179.9997 179.991 -0.0035 -179.9922 -0.0069 0.0073 179.9927 179.998 -0.0076 0.0127 -179.9929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 8346 LenP2D= 27259. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 3.48D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00071 0.00971 0.01383 0.01553 0.01555 0.01806 0.01994 0.02060 0.02061 0.02076 0.02080 0.02108 0.02112 0.02130 0.02136 0.02156 0.02158 0.02165 0.02177 0.02189 0.02209 0.02218 0.02229 0.02297 0.02456 0.09644 0.10265 0.12540 0.12834 0.14666 0.15655 0.15875 0.15981 0.15998 0.16000 0.16000 0.16003 0.16008 0.16027 0.16229 0.17439 0.20754 0.22411 0.22544 0.23485 0.23776 0.23947 0.24170 0.24712 0.24961 0.24987 0.25019 0.25217 0.27859 0.34875 0.34923 0.34986 0.35060 0.35110 0.35226 0.35385 0.38270 0.39158 0.41824 0.41992 0.42783 0.42890 0.43200 0.44067 0.44354 0.44695 0.45179 0.45512 0.45752 0.45766 0.45816 0.46060 0.46798 0.46943 0.47130 0.51673 0.54621 0.56418 0.92238 RFO step: Lambda=-6.25913042D-09. 1 2 0.00056288 0.00000072 0.00000082 0.00000044 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 3.07655 3.08249 3.48529 3.54472 2.58565 2.60095 1.95414 1.95328 2.62575 1.92077 1.91999 2.76503 2.68149 2.71047 2.72541 2.66282 2.77222 2.72190 2.07330 2.69633 2.61464 2.69739 2.07177 2.62761 2.06683 2.06751 2.61590 2.07218 2.65598 2.06882 2.74323 2.07292 2.14240 1.81546 1.90356 1.90196 1.87602 1.79379 2.06367 1.86916 1.90342 1.97430 2.10736 2.11306 2.06276 2.05687 2.08438 2.14193 2.14870 2.06096 2.07350 2.06778 2.14849 2.06691 2.09453 2.09260 2.09606 2.13480 2.06547 2.08292 2.05393 2.05949 2.16943 2.06368 2.11448 2.10479 2.11444 2.04741 2.12133 2.06085 2.09496 2.12721 2.11226 2.07537 2.09556 2.11096 2.04984 2.12238 2.12754 2.07028 2.08537 2.10795 2.09956 2.07568 0.39431 2.53657 -1.91808 0.22418 2.37864 -1.76229 -2.54758 0.56749 -0.18870 2.92637 1.81665 -1.35147 0.00114 -3.13250 0.00254 -3.14065 -0.00190 3.13938 -3.13877 0.00252 -0.00418 3.12941 3.13864 -0.01095 0.00348 -3.13696 -3.13939 0.00335 0.00235 3.12091 -3.13794 -0.01939 -3.14014 0.00429 0.00905 -3.12970 -0.00010 3.14033 3.14143 -0.00132 -0.00310 3.14010 3.13855 -0.00143 -3.14046 0.00143 0.00107 -3.14023 -3.13909 0.00110 0.00095 3.14114 3.12207 0.00338 0.00882 -3.10986 -3.12402 -0.00137 -0.01086 3.11179 0.00139 -3.12089 3.14002 0.01774 -0.00021 -3.14124 3.14109 0.00005 3.14120 -0.00008 0.00107 -3.14021 3.14159 -0.00056 -0.00031 3.14073 -0.00002 0.00002 -0.00001 -0.00001 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-0.00002 0.00004 0.00002 0.00003 0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00003 -0.00003 0.00000 0.00000 0.00004 0.00001 -0.00003 -0.00006 -0.00003 -0.00013 0.00004 -0.00005 -0.00004 0.00006 -0.00004 0.00006 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00003 0.00003 0.00001 0.00001 3.07656 3.08253 3.48527 3.54465 2.58565 2.60096 1.95414 1.95328 2.62575 1.92077 1.91998 2.76500 2.68149 2.71048 2.72542 2.66282 2.77218 2.72191 2.07330 2.69633 2.61462 2.69741 2.07176 2.62760 2.06683 2.06750 2.61589 2.07218 2.65597 2.06882 2.74324 2.07292 2.14262 1.81559 1.90336 1.90158 1.87601 1.79403 2.06367 1.86912 1.90327 1.97431 2.10736 2.11305 2.06276 2.05687 2.08438 2.14193 2.14871 2.06095 2.07350 2.06779 2.14848 2.06691 2.09452 2.09260 2.09606 2.13480 2.06546 2.08293 2.05398 2.05944 2.16943 2.06368 2.11447 2.10480 2.11443 2.04738 2.12137 2.06085 2.09495 2.12723 2.11225 2.07537 2.09556 2.11096 2.04982 2.12240 2.12756 2.07027 2.08536 2.10795 2.09957 2.07566 0.39203 2.53419 -1.92047 0.22168 2.37628 -1.76475 -2.54810 0.56703 -0.18909 2.92605 1.81594 -1.35211 0.00111 -3.13246 0.00251 -3.14065 -0.00190 3.13937 -3.13875 0.00251 -0.00412 3.12940 3.13868 -0.01099 0.00343 -3.13698 -3.13941 0.00337 0.00239 3.12096 -3.13794 -0.01937 -3.14017 0.00426 0.00909 -3.12967 -0.00011 3.14030 3.14144 -0.00134 -0.00306 3.14012 3.13858 -0.00142 -3.14047 0.00140 0.00107 -3.14024 -3.13912 0.00107 0.00095 3.14114 3.12210 0.00340 0.00879 -3.10992 -3.12405 -0.00149 -0.01082 3.11174 0.00135 -3.12083 3.13999 0.01780 -0.00021 -3.14125 3.14109 0.00005 3.14118 -0.00008 0.00104 -3.14022 -3.14157 -0.00053 -0.00030 3.14074 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000005 0.004074 0.000563 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.606974e-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 5 5 6 6 6 7 7 7 8 9 9 9 10 11 12 12 13 14 14 15 16 16 17 17 18 19 2 3 5 12 8 11 27 28 18 29 30 8 10 13 14 10 11 16 20 17 13 15 21 15 22 23 19 24 18 25 19 26 1.628 1.6312 1.8443 1.8758 1.3683 1.3764 1.0341 1.0336 1.3895 1.0164 1.016 1.4632 1.419 1.4343 1.4422 1.4091 1.467 1.4404 1.0971 1.4268 1.3836 1.4274 1.0963 1.3905 1.0937 1.0941 1.3843 1.0965 1.4055 1.0948 1.4517 1.0969 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 8 1 1 27 18 18 29 8 8 10 4 4 7 10 10 11 7 7 9 4 4 9 1 1 13 7 7 12 8 8 15 12 12 14 9 9 19 11 11 18 6 6 17 16 16 18 1 1 1 1 1 1 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 3 5 12 5 12 12 11 27 28 28 29 30 30 10 13 13 7 14 14 11 16 16 9 20 20 9 17 17 13 15 15 12 21 21 15 22 22 14 23 23 19 24 24 18 25 25 17 19 19 18 26 26 122.7504 104.018 109.0657 108.9742 107.4882 102.7766 118.2398 107.095 109.058 113.1192 120.7427 121.0693 118.1874 117.8501 119.4262 122.7237 123.1117 118.0842 118.8026 118.4753 123.0994 118.4253 120.0076 119.8969 120.0955 122.315 118.3424 119.3425 117.6814 118.0002 124.2994 118.2404 121.1506 120.5957 121.1484 117.3079 121.5435 118.078 120.0326 121.8802 121.0235 118.9099 120.0667 120.9492 117.4473 121.6034 121.899 118.6181 119.4828 120.7766 120.2959 118.9275 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 2 2 3 3 5 5 11 11 8 8 29 29 30 30 10 10 13 13 8 8 13 13 8 8 10 10 4 4 7 7 11 11 16 16 10 10 16 16 10 10 11 11 4 4 9 9 1 1 15 15 1 1 13 13 8 8 22 22 9 9 24 24 11 11 25 25 6 6 17 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 5 5 5 5 5 5 12 12 12 12 12 12 8 8 11 11 18 18 18 18 8 8 8 8 10 10 10 10 13 13 13 13 14 14 14 14 10 10 10 10 11 11 11 11 16 16 16 16 17 17 17 17 13 13 13 13 15 15 15 15 15 15 15 15 19 19 19 19 18 18 18 18 19 19 19 27 28 27 28 27 28 13 15 13 15 13 15 7 14 9 17 17 19 17 19 4 14 4 14 9 20 9 20 12 21 12 21 15 22 15 22 7 20 7 20 4 17 4 17 19 24 19 24 18 25 18 25 7 21 7 21 14 23 14 23 12 23 12 23 18 26 18 26 6 19 6 19 16 26 16 22.5925 145.3347 -109.8977 12.8446 136.2857 -100.972 -145.9658 32.5146 -10.8115 167.6689 104.0864 -77.4333 0.0656 -179.4789 0.1454 -179.9461 -0.109 179.8732 -179.838 0.1442 -0.2397 179.3017 179.8311 -0.6275 0.1992 -179.7345 -179.8741 0.1922 0.1349 178.8148 -179.7907 -1.1108 -179.917 0.2458 0.5184 -179.3189 -0.0058 179.9278 179.9907 -0.0756 -0.1778 179.9146 179.8255 -0.0821 -179.9351 0.0817 0.0615 -179.9217 -179.8567 0.0631 0.0545 179.9743 178.8813 0.1938 0.5055 -178.182 -178.9931 -0.0783 -0.6221 178.2926 0.0798 -178.8138 179.9101 1.0165 -0.012 -179.9799 179.971 0.0031 179.9776 -0.0045 0.0612 -179.9209 -180.0004 -0.0321 -0.0178 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:16,19,15,14,10,13,17,9,7,18,12,8,11,6,5,4,2,3,1/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,17.1,18.1/rA:30SO1O1N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;;s1;;;s4s7;;s7s9;s4s9;s1;s7s12;s8;s12s14;s9;s11;s6s17;s16s18;s10;s13;s14;s15;s16;s17;s19;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.456513 0.000000 1.456548 2.519438 0.000000 5.913338 6.514786 6.531660 0.000000 1.708922 2.577883 2.576222 6.461617 0.000000 10.407574 11.193626 10.695261 4.804472 10.857650 0.000000 4.036065 4.999427 4.352845 2.406063 4.661245 6.399550 0.000000 4.566628 5.212301 5.217475 1.346966 5.172847 6.020170 1.405169 0.000000 6.436144 7.417854 6.567088 2.406061 6.946526 4.197154 2.429312 2.764886 0.000000 5.174014 6.257034 5.206663 2.770251 5.717304 5.595326 1.398636 2.400463 1.398540 0.000000 6.708505 7.484810 7.103108 1.347142 7.228237 3.717343 2.764977 2.334190 1.405076 2.400408 0.000000 1.744958 2.602525 2.604690 4.168427 2.665551 8.708906 2.427256 2.821671 4.856329 3.716221 4.996154 0.000000 2.725576 3.851139 2.964813 3.681501 3.456564 7.792306 1.405799 2.439857 3.725591 2.450183 4.170198 1.391628 0.000000 4.022508 4.339589 4.987033 2.373173 4.648714 7.176906 2.398486 1.392381 4.157226 3.665417 3.607983 2.412335 2.772189 0.000000 2.723141 2.960386 3.850598 3.658915 3.454335 8.438395 2.786763 2.435675 5.026841 4.185152 4.769760 1.389107 2.402204 1.396991 0.000000 7.623914 8.683471 7.586804 3.681526 8.090228 3.694181 3.725514 4.170081 1.405770 2.449970 2.439754 6.133678 4.899950 5.562460 6.408941 0.000000 8.079914 8.803494 8.491682 2.373215 8.569628 2.431537 4.157226 3.607844 2.398438 3.665314 1.392290 6.354913 5.562485 4.746161 6.012284 2.772230 0.000000 9.053196 9.890902 9.302614 3.659097 9.518973 1.410481 5.026886 4.769737 2.786725 4.185021 2.435652 7.375870 6.409025 6.012414 7.205087 2.402165 1.397173 0.000000 8.854075 9.838769 8.903439 4.168525 9.307584 2.424905 4.856336 4.996088 2.427262 3.716083 2.821593 7.282876 6.133749 6.354965 7.375838 1.391687 2.412412 1.388998 0.000000 5.268213 6.485637 5.020000 3.859558 5.773212 6.224431 2.157283 3.394030 2.156908 1.089307 3.393772 4.076078 2.690743 4.550729 4.831638 2.689992 4.550338 4.831042 4.075403 0.000000 2.875453 4.191777 2.598970 4.560391 3.523531 8.266746 2.158880 3.419731 4.079819 2.686938 4.817601 2.155397 1.088039 3.860151 3.391488 5.035399 6.189823 6.858939 6.369664 2.467031 0.000000 4.866069 4.940987 5.937961 2.616588 5.426486 7.243147 3.391205 2.151314 4.796705 4.547689 3.960597 3.388739 3.860618 1.088649 2.142928 6.173883 4.865081 6.223024 6.781237 5.507000 4.948625 0.000000 2.891532 2.614016 4.208007 4.514445 3.538111 9.318802 3.872765 3.404702 6.077085 5.270860 5.715446 2.163313 3.397523 2.142350 1.086450 7.468718 6.887657 8.138284 8.392438 5.907538 4.304666 2.439634 0.000000 7.724010 8.885048 7.496259 4.572337 8.165159 4.564367 4.100403 4.834545 2.171788 2.707809 3.427777 6.391703 5.057970 6.207497 6.879109 1.087769 3.859968 3.382874 2.142086 2.489512 4.956303 6.933637 7.961568 0.000000 8.514396 9.096505 9.067419 2.604812 8.998895 2.649514 4.787200 3.948826 3.387314 4.541269 2.144435 6.769641 6.163903 4.852181 6.210212 3.861703 1.089523 2.151485 3.394556 5.501591 6.909126 4.723866 6.967000 4.949409 0.000000 9.766068 10.799763 9.719341 5.255026 10.197451 2.669969 5.823154 6.057445 3.408287 4.592950 3.908052 8.246958 7.040758 7.425821 8.413159 2.146438 3.404299 2.159452 1.086508 4.767941 7.168948 7.867293 9.442855 2.454576 4.299699 0.000000 2.367593 2.697779 3.406402 6.991268 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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 0.74090 1.22758 0.97492 1.00637 1.15315 0.40744 1.80091 1.80093 1.79704 0.20792 0.20690 0.20915 0.76356 0.76608 0.71020 0.45606 0.21652 0.43912 1.13255 0.85904 0.95886 1.01599 1.15904 1.07907 1.16686 0.40608 0.35822 0.42031 1.13255 0.85905 0.95828 1.01598 1.24745 0.99281 1.16591 0.47262 0.29608 0.41994 1.15962 0.83036 0.87659 0.75180 0.93981 1.16732 0.85851 -0.15935 0.28392 0.28159 1.15924 0.83123 0.82123 0.80274 1.18382 0.99861 0.93072 0.54887 0.29107 0.25325 1.15904 0.83140 0.81183 0.76183 0.94913 0.98181 1.21847 0.19782 0.21987 0.56809 1.17422 0.81376 0.75921 0.33918 0.93765 0.93790 0.79643 -0.20019 -0.23148 0.21143 1.17427 0.81374 0.77224 0.32130 0.91076 0.94288 0.78468 0.05918 0.10625 0.20565 1.17423 0.81378 0.76010 0.34691 0.94203 0.93620 0.79217 -0.14795 -0.27395 0.20564 1.17434 0.81380 0.75334 0.59759 0.94127 0.95312 0.73188 0.04593 0.22820 0.23017 1.17427 0.81373 0.77114 0.31781 0.93574 0.91691 0.78407 -0.03957 0.14576 0.20739 1.17421 0.81383 0.74608 0.55258 0.86432 0.95256 0.86106 -0.08083 0.03997 0.24153 1.17432 0.81389 0.74987 0.57776 0.92072 0.96069 0.75096 0.00832 0.22271 0.21029 1.17435 0.81395 0.75559 0.53683 0.92097 0.95813 0.75331 -0.03075 0.19823 0.22474 1.17434 0.81400 0.75257 0.54411 0.95293 0.92728 0.75323 0.06429 0.02851 0.22053 1.17435 0.81399 0.75289 0.55711 0.92649 0.94792 0.75487 0.08415 0.17131 0.23885 1.17422 0.81402 0.74185 0.54556 0.91472 0.93435 0.82514 0.18130 0.17633 0.24839 1.17441 0.81401 0.77158 0.29488 0.85299 0.94766 0.77587 -0.10256 -0.28854 0.18547 1.17429 0.81403 0.74732 0.55399 0.94452 0.92031 0.78914 0.21340 0.06348 0.25288 0.51921 0.22121 0.51387 0.21073 0.51458 0.21358 0.51359 0.20701 0.51910 0.23826 0.51457 0.22573 0.51846 0.24479 0.48073 0.16577 0.48094 0.16627 0.49585 0.18858 0.49720 0.19423 -7.0795 -1.4226 -3.5481 8.0456 -95.3263 -110.8262 -120.9821 3.6406 -20.5253 2.7417 13.7186 -1.7813 -11.9372 3.6406 -20.5253 2.7417 -460.7957 11.3841 -1.8911 -68.3130 18.8082 -117.6291 -6.6033 0.9137 -9.6419 13.1177 -7348.8339 -924.8237 -260.2768 -67.0248 -603.1620 97.0040 13.2777 -25.1917 5.7803 -1536.5297 -1502.6397 -220.6245 47.3664 -45.1939 -4.0928 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:16,19,15,14,10,13,17,9,7,18,12,8,11,6,5,4,2,3,1/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,17.1,18.1/rA:30SO1O1N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;;s1;;;s4s7;;s7s9;s4s9;s1;s7s12;s8;s12s14;s9;s11;s6s17;s16s18;s10;s13;s14;s15;s16;s17;s19;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.628040 0.000000 1.631184 2.860868 0.000000 6.051008 6.732304 6.743944 0.000000 1.844334 2.739841 2.831727 6.715188 0.000000 10.578433 11.435334 10.871961 4.850608 11.225588 0.000000 4.142406 5.208864 4.460156 2.490060 4.995656 6.471909 0.000000 4.684003 5.424198 5.408416 1.368268 5.412722 6.071335 1.463191 0.000000 6.565599 7.632839 6.665968 2.491020 7.333033 4.258110 2.449293 2.808206 0.000000 5.302994 6.476892 5.283982 2.875584 6.132653 5.666826 1.418985 2.468668 1.409101 0.000000 6.851018 7.707195 7.274036 1.376364 7.552277 3.746079 2.818843 2.355565 1.466994 2.471594 0.000000 1.875786 2.857303 2.831659 4.175776 2.906941 8.748614 2.418615 2.808423 4.866384 3.738758 5.007126 0.000000 2.800769 4.037117 3.037992 3.773166 3.791190 7.896973 1.434319 2.502074 3.780801 2.504253 4.250902 1.383608 0.000000 4.133720 4.540187 5.237379 2.410424 4.773664 7.260414 2.500870 1.442224 4.250347 3.781525 3.668322 2.416448 2.862800 0.000000 2.840786 3.187129 4.130116 3.690226 3.544293 8.515573 2.867914 2.467388 5.103838 4.285748 4.822134 1.427399 2.485495 1.390471 0.000000 7.808200 8.943822 7.714381 3.774558 8.565558 3.713088 3.791069 4.245518 1.440370 2.505387 2.497674 6.198691 5.008545 5.687526 6.529954 0.000000 8.251872 9.046890 8.699607 2.407254 8.908500 2.443356 4.245659 3.654279 2.497869 3.770504 1.426836 6.394009 5.677584 4.817229 6.079862 2.851911 0.000000 9.233651 10.139532 9.489667 3.701059 9.910176 1.389487 5.108326 4.819628 2.869455 4.277773 2.464532 7.423214 6.526092 6.093430 7.284886 2.465766 1.405486 0.000000 9.018765 10.076450 9.029685 4.229909 9.738921 2.443398 4.907388 5.045461 2.458885 3.761252 2.854008 7.322255 6.225179 6.449154 7.464806 1.384274 2.467995 1.451655 0.000000 5.405194 6.707346 5.055196 3.972725 6.252598 6.306236 2.183854 3.472550 2.177094 1.097144 3.475726 4.123225 2.753109 4.678339 4.951984 2.757871 4.668980 4.942668 4.134397 0.000000 2.903059 4.317569 2.528967 4.688900 3.913301 8.423394 2.210448 3.506494 4.180366 2.780369 4.945016 2.158806 1.096332 3.958438 3.470721 5.199154 6.356151 7.034699 6.517687 2.576539 0.000000 5.013320 5.180821 6.234553 2.598810 5.529767 7.270485 3.478114 2.173376 4.855774 4.639016 3.971653 3.426846 3.956123 1.093721 2.172746 6.253408 4.873923 6.241492 6.825043 5.612708 5.051904 0.000000 2.942316 2.778141 4.460684 4.584750 3.457562 9.435265 3.961005 3.470876 6.176503 5.379215 5.802214 2.190363 3.457760 2.176540 1.094077 7.608259 6.991950 8.250124 8.507483 6.024457 4.345890 2.540533 0.000000 7.909807 9.144156 7.591440 4.672160 8.683555 4.595662 4.159392 4.914594 2.191847 2.748841 3.490709 6.466322 5.164381 6.340122 7.011256 1.096550 3.948461 3.462194 2.153978 2.545681 5.121037 7.024318 8.104405 0.000000 8.644050 9.294700 9.262433 2.595969 9.247985 2.724665 4.852225 3.960252 3.476804 4.630986 2.162034 6.768428 6.246917 4.873723 6.226878 3.946434 1.094771 2.187824 3.475408 5.605928 7.040628 4.682544 7.026434 5.042966 0.000000 9.957601 11.059221 9.858741 5.326350 10.676205 2.660473 5.894332 6.123612 3.455602 4.658032 3.950729 8.312567 7.156982 7.536055 8.523512 2.156742 3.452259 2.202514 1.096944 4.850859 7.347174 7.921938 9.576069 2.487025 4.375421 0.000000 2.364777 2.655981 3.401401 7.508718 1.034087 12.123332 5.908504 6.213095 8.284292 7.098557 8.429401 3.675175 4.702960 5.406741 4.109270 9.546329 9.769856 10.822327 10.704007 7.241546 4.845219 6.049410 3.755032 9.685690 10.045736 11.658406 0.000000 2.390588 3.553137 2.784129 7.123822 1.033632 11.406893 5.214085 5.839845 7.427291 6.177893 7.812765 3.424030 3.983467 5.416889 4.287245 8.553945 9.178423 10.074571 9.775017 6.140858 3.861692 6.249618 4.370281 8.558752 9.610718 10.651542 1.725428 0.000000 10.921405 11.677474 11.347671 4.981843 11.534655 1.016429 6.900373 6.294203 4.878426 6.264846 4.089127 9.059968 8.334597 7.348357 8.669397 4.554294 2.670957 2.099454 3.375826 7.009574 8.960031 7.205841 9.517198 5.504641 2.523572 3.675547 12.389996 11.787631 0.000000 11.315713 12.233463 11.501391 5.755330 11.974044 1.016013 7.178308 6.917184 4.839096 6.234776 4.564330 9.518232 8.580324 8.162639 9.379355 4.018396 3.363788 2.102398 2.640226 6.741668 9.014817 8.229652 10.329727 4.725699 3.736570 2.418750 12.898520 12.095821 1.743852 0.000000 1.1996022 0.1375160 0.1272773 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= 210 210 210 210 210 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 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= 8276 LenP2D= 26812. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 3.93D-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= 209 209 209 209 209 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1212.84012508646 -1213.02703573588 -0.186910649425 -1213.18017643121 -0.153140695326 -1212.35881224541 0.821364185795 -1213.33230119889 -0.973488953475 -1213.39240536019 -0.060104161304 -1213.40048673575 -0.008081375558 -1213.40151275418 -0.001026018430 -1213.40181020244 -0.000297448258 -1213.40182080133 -0.000010598893 -1213.40182346417 -0.000002662841 -1213.40171524975 0.000108214422 -1213.40171535354 -0.000000103788 -1213.40171534003 0.000000013504 -1213.40171558346 -0.000000243429 -1213.40171561458 -0.000000031118 -1213.40171561728 -0.000000002704 -1213.40171561741 -0.000000000122 -1213.40171561743 -0.000000000024 -1213.40171561743 0.000000000004 -1213.40171562 20 1.210773394875e+03 -5.782299511511e+03 1.890519213515e+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= 402653184 MDV= 106986530 LenX= 106986530 LenY= 106937689 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. -2.78528449e+00 -5.59696330e-01 -1.39594685e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 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 -0.064202965 0.018200520 -0.084957956 0.096064000 0.127120031 0.060202300 0.007359849 -0.158882773 0.062237865 -0.002607813 0.033623834 -0.000406394 0.020832283 -0.006069575 -0.047922375 0.016771718 -0.009525729 0.000249893 0.005514486 -0.028301287 0.000774695 -0.018807427 0.010178355 -0.000287264 0.022996549 -0.033192430 0.000600598 -0.002182286 -0.014834930 0.000002876 -0.001425420 0.017883368 -0.000205556 -0.050540631 -0.013037073 0.001430057 0.020380036 -0.007256235 -0.000692937 0.032694031 0.026017647 0.000194594 -0.013337753 0.032481880 -0.002456753 -0.026128463 -0.010961048 -0.000206629 -0.022459978 0.018661681 -0.000512441 -0.027367528 0.046561075 -0.000835587 0.015423330 -0.042865132 0.000629083 0.001041990 -0.005244875 0.000237398 0.002337883 -0.005620049 0.001695923 -0.004195895 0.002570194 0.000015281 0.005982461 0.002067048 0.001652379 0.002840460 -0.005091986 0.000126181 0.002132492 0.004141125 0.000001877 -0.005628230 -0.003597224 -0.000000517 -0.003367585 0.000882860 0.004235535 -0.003341754 0.001268115 0.004243810 -0.002332414 0.003471641 -0.000032105 -0.004445427 -0.000649026 -0.000013832 0.158882773 0.031756370 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1213.47831862224 -1213.47842595821 -0.000107335967 -1213.47840069733 0.000025260885 -1213.47842784740 -0.000027150074 -1213.47841457965 0.000013267755 -1213.47841354340 0.000001036245 -1213.47841484279 -0.000001299389 -1213.47841484262 0.000000000171 -1213.47841495948 -0.000000116859 -1213.47841497077 -0.000000011290 -1213.47841497127 -0.000000000502 -1213.47841497128 -0.000000000014 -1213.47841497130 -0.000000000020 -1213.47841497 13 1.208562055368e+03 -5.688419692276e+03 1.845249706632e+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= 402653184 MDV= 106986530 LenX= 106986530 LenY= 106937689 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. (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 -88.306470 -18.764659 -18.763822 -14.032677 -14.029136 -13.997813 -9.975439 -9.959339 -9.954845 -9.953735 -9.937907 -9.936748 -9.934769 -9.934170 -9.931720 -9.930007 -9.929508 -9.920263 -9.906293 -7.897220 -5.916837 -5.915821 -5.914257 -0.977793 -0.881131 -0.874292 -0.863255 -0.816803 -0.798597 -0.777712 -0.741190 -0.711112 -0.691092 -0.680752 -0.637904 -0.609342 -0.580344 -0.564540 -0.558353 -0.520968 -0.504396 -0.495702 -0.481347 -0.472389 -0.458613 -0.449228 -0.438530 -0.428710 -0.408828 -0.402910 -0.399124 -0.387950 -0.386657 -0.382597 -0.378070 -0.356871 -0.345401 -0.331636 -0.327135 -0.322067 -0.300967 -0.272130 -0.269375 -0.251570 -0.250695 -0.241335 -0.239211 -0.229552 -0.218748 -0.209123 -0.187920 -0.112402 -0.081827 -0.071300 -0.046232 -0.032251 -0.019069 0.001927 0.009365 0.018898 0.039858 0.057530 0.080696 0.083438 0.089644 0.098879 0.107582 0.122637 0.124467 0.127345 0.141569 0.146337 0.156176 0.164652 0.183347 0.189815 0.202332 0.212632 0.218761 0.233596 0.242360 0.243405 0.257783 0.267422 0.275867 0.282390 0.288487 0.294325 0.303584 0.307691 0.310988 0.323196 0.329582 0.333848 0.344455 0.350776 0.353114 0.361589 0.363264 0.363873 0.367850 0.378254 0.391540 0.397204 0.405307 0.409923 0.413271 0.420887 0.426612 0.430014 0.438329 0.442800 0.445539 0.453270 0.458415 0.472212 0.481666 0.491458 0.509297 0.512811 0.531214 0.544665 0.549936 0.558917 0.575468 0.590410 0.593130 0.599353 0.623643 0.633200 0.639863 0.649912 0.676040 0.687727 0.688916 0.701407 0.709060 0.719336 0.743675 0.762906 0.771549 0.786726 0.800540 0.816734 0.819005 0.834245 0.877963 0.889949 0.898209 0.921329 0.933724 0.942549 0.955393 0.973960 0.980798 0.992116 0.992459 1.003358 1.031696 1.054632 1.066431 1.096201 1.112632 1.117174 1.145881 1.168708 1.184254 1.210351 1.312097 1.328602 1.351219 1.389817 1.405957 1.438467 1.444874 1.507510 1.556951 5.039231 5.059687 5.104752 7.370089 22.243508 22.400278 22.497663 22.543661 22.561737 22.566135 22.623156 22.661728 22.700077 22.711090 22.742738 22.762765 22.776365 31.380128 31.469691 31.576279 41.430929 41.445910 191.612212 121.098335 29.118868 29.119060 22.046788 22.047680 22.045454 15.957502 15.952723 15.953830 15.954008 15.953127 15.953095 15.952885 15.953145 15.954590 15.954066 15.954980 15.954026 15.953192 18.407763 17.470230 17.476140 17.477242 2.554232 2.840756 1.771176 1.868262 2.089836 1.583197 1.651344 1.641574 1.740070 1.728768 1.765212 2.206110 1.756094 1.839031 1.410870 1.504551 1.761071 1.233636 1.394695 1.572661 1.476758 1.420482 1.928149 1.743263 1.567233 1.416058 1.647221 1.229587 1.430896 1.871846 1.470376 1.578427 1.054500 1.615968 1.398244 1.541728 1.186136 1.196328 1.770395 1.417434 1.403214 1.944849 2.274069 2.310492 2.004435 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2.980879 3.049568 3.089060 2.972997 3.260276 2.710373 2.633600 3.001815 2.642030 2.926022 2.803814 2.906804 3.175536 4.762446 3.056107 3.224288 4.271806 4.579948 13.823254 13.871055 13.876769 29.749045 57.412147 57.409925 57.410979 57.407425 57.400575 57.408022 57.404377 57.402823 57.400762 57.401905 57.396328 57.384271 57.382417 80.077983 80.071068 80.066589 105.856026 105.853269 495.387300 1.208562055368D+03 PT4864.500S 2017-05-13T21:34:31.000+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 1.115252 -0.556020 -0.560671 0.009821 -0.820793 -0.699285 0.461878 -0.090946 0.450857 -0.469651 -0.027260 -0.165310 -0.389527 -0.305346 -0.231777 -0.421930 -0.555885 0.574232 -0.473368 0.259573 0.275407 0.271845 0.279393 0.242631 0.259702 0.236751 0.353497 0.352794 0.315568 0.308566 0.00000 -13.99781 -9.97544 -9.95934 -9.95485 -9.95374 -9.93791 -9.93675 -9.93477 -9.93417 -9.93172 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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 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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 0.74104 1.22736 0.97791 1.00498 1.14430 0.59356 1.79832 1.79701 1.79527 0.20903 0.20773 0.21009 0.71588 0.71394 0.67012 0.49597 0.29328 0.46974 1.13287 0.85890 0.97975 1.01635 1.12500 1.01100 1.12420 0.44918 0.39690 0.44408 1.13286 0.85890 0.97967 1.01091 1.24320 0.82704 1.19173 0.51029 0.29777 0.49107 1.15975 0.83025 0.88322 0.78580 0.92527 1.14256 0.85290 -0.10381 0.27235 0.29138 1.15966 0.83076 0.85816 0.86399 1.05872 1.04735 0.86870 0.40180 0.34405 0.27831 1.15903 0.83140 0.81259 0.75958 0.95549 0.98492 1.21303 0.19038 0.22892 0.55563 1.17431 0.81386 0.75417 0.40600 0.91741 0.91262 0.79038 -0.18301 -0.25865 0.21924 1.17439 0.81382 0.76689 0.40811 0.89228 0.91358 0.76861 0.05964 0.09761 0.21361 1.17432 0.81387 0.75541 0.41034 0.92756 0.90783 0.78382 -0.14380 -0.29045 0.21134 1.17438 0.81386 0.75253 0.60382 0.92960 0.94588 0.73415 0.04756 0.21859 0.23572 1.17440 0.81380 0.76697 0.40402 0.91550 0.89026 0.76602 -0.03215 0.11307 0.21543 1.17443 0.81384 0.74793 0.61150 0.78709 0.93531 0.85404 -0.07170 -0.01950 0.25159 1.17435 0.81392 0.75027 0.59172 0.91012 0.96233 0.74952 0.01383 0.21232 0.22100 1.17440 0.81399 0.75679 0.54965 0.91128 0.94729 0.74821 -0.02205 0.18629 0.22979 1.17438 0.81404 0.75439 0.55719 0.95228 0.90724 0.75525 0.08115 0.01589 0.21748 1.17438 0.81402 0.75333 0.55843 0.91982 0.93959 0.75350 0.07883 0.16260 0.24111 1.17426 0.81407 0.74045 0.55924 0.89751 0.92911 0.82595 0.18788 0.16183 0.25764 1.17445 0.81407 0.77020 0.32506 0.85322 0.93133 0.76839 -0.09652 -0.26984 0.18741 1.17435 0.81408 0.74766 0.56542 0.94061 0.89566 0.78513 0.18962 0.06395 0.25848 0.51431 0.22531 0.50541 0.20229 0.51073 0.21621 0.50800 0.21339 0.51475 0.24675 0.51072 0.22814 0.51427 0.26201 0.48557 0.17671 0.48764 0.18821 0.49323 0.18730 0.49444 0.19163 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 0.934447 -0.538236 -0.543439 -0.039659 -0.711475 -0.690973 0.453666 -0.108554 0.449758 -0.456103 -0.027314 -0.084554 -0.399395 -0.295620 -0.229299 -0.395599 -0.547920 0.542239 -0.434950 0.260378 0.292297 0.273059 0.278606 0.238500 0.261140 0.223725 0.337715 0.324149 0.319472 0.313936 0.00000 -3.17343029e+00 -4.67179928e-01 -1.13238666e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.0661 -1.1875 -2.8782 8.6461 -89.6255 -112.3235 -124.1325 3.4503 -19.0061 2.6740 19.0684 -3.6297 -15.4387 3.4503 -19.0061 2.6740 -467.9900 23.7921 7.2040 -80.7720 28.0551 -112.2451 -17.3983 -2.6943 -4.3584 16.7933 -7160.7279 -998.6141 -291.2712 -56.3364 -626.3302 145.4179 18.5036 37.8060 31.2376 -1656.5614 -1635.3050 -237.3426 54.3797 -20.7438 -23.5799 0 -1213.478415 8.622E-9 6.646E-6 14.1768748,-2.6985985,-11.4782763,2.5651837,-14.1305994,1.9880689 C01 [X(C13H11N3O2S1)] -3.1734303 -0.4671799 -1.1323867 @ 0.000008721 0.000030884 -0.000001109 -0.000011832 0.000004144 -0.000017155 -0.000007123 -0.000015654 -0.000005062 0.000001595 0.000000538 0.000001884 0.000001979 0.000006563 0.000001838 -0.000003378 -0.000005813 0.000002186 -0.000007455 0.000008744 0.000000746 -0.000002613 -0.000010999 -0.000004580 -0.000002031 0.000013257 -0.000002150 0.000005880 -0.000001303 -0.000003419 -0.000000216 -0.000017379 0.000005645 0.000000594 -0.000009762 0.000013408 0.000006771 0.000004818 0.000002117 0.000005215 0.000004534 0.000005817 -0.000001734 0.000006232 -0.000004432 0.000002254 -0.000005301 -0.000001248 -0.000004944 -0.000004481 0.000001215 0.000003818 -0.000003217 -0.000003259 0.000002600 -0.000005691 -0.000000060 0.000001972 0.000000321 -0.000001898 0.000002216 0.000003386 -0.000002960 -0.000005432 0.000000333 0.000003085 -0.000003955 0.000003702 0.000002938 0.000002836 -0.000002670 -0.000003282 -0.000001239 -0.000004275 0.000002685 0.000002066 -0.000005008 -0.000002112 0.000001946 0.000008720 0.000008101 0.000002430 0.000010055 -0.000001796 -0.000001695 -0.000007087 0.000002205 0.000000751 -0.000007589 0.000000652 262.22299999999984 AuxInfo=1/0/N:16,19,15,14,10,13,17,9,7,18,12,8,11,6,5,4,2,3,1/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,17.1,18.1/rA:30SO1O1N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;;s1;;;s4s7;;s7s9;s4s9;s1;s7s12;s8;s12s14;s9;s11;s6s17;s16s18;s10;s13;s14;s15;s16;s17;s19;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000046670 EM64L-G09RevD.01 13-May-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:16,19,15,14,10,13,17,9,7,18,12,8,11,6,5,4,2,3,1/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,17.1,18.1/rA:30SO1O1N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;;s1;;;s4s7;;s7s9;s4s9;s1;s7s12;s8;s12s14;s9;s11;s6s17;s16s18;s10;s13;s14;s15;s16;s17;s19;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21969.inp" -scrdir="/scratch/" chk=000046670-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000046670 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| 0.000075 0.000019 0.021320 0.005126 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.340264e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1421.1294833759 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:16,19,15,14,10,13,17,9,7,18,12,8,11,6,5,4,2,3,1/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,17.1,18.1/rA:30SO1O1N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;;s1;;;s4s7;;s7s9;s4s9;s1;s7s12;s8;s12s14;s9;s11;s6s17;s16s18;s10;s13;s14;s15;s16;s17;s19;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.628040 0.000000 1.631184 2.860868 0.000000 6.051009 6.732304 6.743944 0.000000 1.844333 2.739841 2.831728 6.715188 0.000000 10.578433 11.435334 10.871961 4.850607 11.225588 0.000000 4.142407 5.208865 4.460157 2.490060 4.995656 6.471908 0.000000 4.684004 5.424198 5.408417 1.368268 5.412722 6.071335 1.463190 0.000000 6.565599 7.632839 6.665968 2.491020 7.333032 4.258110 2.449293 2.808205 0.000000 5.302994 6.476892 5.283982 2.875585 6.132653 5.666826 1.418985 2.468667 1.409101 0.000000 6.851019 7.707195 7.274036 1.376364 7.552277 3.746078 2.818843 2.355565 1.466994 2.471595 0.000000 1.875786 2.857303 2.831660 4.175777 2.906940 8.748614 2.418615 2.808423 4.866384 3.738759 5.007127 0.000000 2.800769 4.037117 3.037992 3.773167 3.791189 7.896974 1.434320 2.502074 3.780801 2.504253 4.250902 1.383609 0.000000 4.133720 4.540187 5.237379 2.410425 4.773663 7.260415 2.500869 1.442225 4.250347 3.781525 3.668322 2.416448 2.862800 0.000000 2.840786 3.187129 4.130116 3.690227 3.544292 8.515573 2.867914 2.467389 5.103838 4.285748 4.822134 1.427398 2.485495 1.390471 0.000000 7.808200 8.943822 7.714381 3.774558 8.565558 3.713088 3.791070 4.245518 1.440370 2.505387 2.497675 6.198692 5.008545 5.687526 6.529954 0.000000 8.251872 9.046890 8.699607 2.407253 8.908500 2.443355 4.245658 3.654279 2.497869 3.770505 1.426835 6.394009 5.677584 4.817229 6.079862 2.851911 0.000000 9.233651 10.139532 9.489667 3.701058 9.910175 1.389487 5.108326 4.819628 2.869456 4.277773 2.464532 7.423214 6.526092 6.093430 7.284886 2.465766 1.405486 0.000000 9.018766 10.076450 9.029686 4.229909 9.738920 2.443398 4.907388 5.045461 2.458885 3.761252 2.854008 7.322255 6.225179 6.449154 7.464806 1.384275 2.467995 1.451655 0.000000 5.405194 6.707346 5.055196 3.972724 6.252598 6.306235 2.183854 3.472550 2.177094 1.097143 3.475726 4.123226 2.753109 4.678339 4.951983 2.757870 4.668980 4.942667 4.134396 0.000000 2.903059 4.317568 2.528966 4.688901 3.913300 8.423394 2.210449 3.506494 4.180366 2.780369 4.945017 2.158806 1.096332 3.958438 3.470721 5.199155 6.356151 7.034699 6.517687 2.576540 0.000000 5.013321 5.180821 6.234553 2.598810 5.529767 7.270485 3.478114 2.173376 4.855774 4.639016 3.971653 3.426846 3.956124 1.093721 2.172746 6.253408 4.873923 6.241492 6.825043 5.612708 5.051903 0.000000 2.942317 2.778141 4.460685 4.584750 3.457561 9.435265 3.961005 3.470877 6.176503 5.379216 5.802215 2.190363 3.457761 2.176540 1.094077 7.608260 6.991950 8.250124 8.507483 6.024458 4.345890 2.540533 0.000000 7.909807 9.144156 7.591440 4.672160 8.683554 4.595663 4.159392 4.914593 2.191846 2.748840 3.490709 6.466322 5.164381 6.340122 7.011256 1.096550 3.948461 3.462194 2.153979 2.545680 5.121037 7.024318 8.104405 0.000000 8.644050 9.294700 9.262433 2.595969 9.247985 2.724665 4.852224 3.960252 3.476804 4.630986 2.162034 6.768428 6.246917 4.873723 6.226879 3.946435 1.094772 2.187824 3.475408 5.605928 7.040628 4.682544 7.026434 5.042966 0.000000 9.957601 11.059221 9.858741 5.326350 10.676205 2.660473 5.894332 6.123612 3.455603 4.658033 3.950729 8.312568 7.156983 7.536055 8.523512 2.156742 3.452259 2.202514 1.096944 4.850859 7.347174 7.921938 9.576069 2.487026 4.375420 0.000000 2.364777 2.655981 3.401402 7.508719 1.034087 12.123333 5.908504 6.213096 8.284293 7.098557 8.429402 3.675175 4.702960 5.406741 4.109270 9.546330 9.769856 10.822328 10.704008 7.241547 4.845219 6.049410 3.755032 9.685690 10.045736 11.658406 0.000000 2.390588 3.553137 2.784129 7.123823 1.033632 11.406893 5.214086 5.839845 7.427291 6.177894 7.812766 3.424030 3.983467 5.416889 4.287245 8.553946 9.178424 10.074571 9.775017 6.140858 3.861692 6.249618 4.370281 8.558752 9.610719 10.651542 1.725428 0.000000 10.921405 11.677474 11.347671 4.981842 11.534655 1.016428 6.900372 6.294203 4.878426 6.264846 4.089127 9.059969 8.334598 7.348357 8.669397 4.554294 2.670957 2.099454 3.375826 7.009574 8.960031 7.205841 9.517198 5.504641 2.523572 3.675546 12.389997 11.787631 0.000000 11.315714 12.233463 11.501392 5.755330 11.974044 1.016013 7.178308 6.917184 4.839097 6.234776 4.564329 9.518233 8.580325 8.162639 9.379355 4.018396 3.363787 2.102398 2.640226 6.741667 9.014818 8.229651 10.329727 4.725699 3.736570 2.418750 12.898521 12.095821 1.743852 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:16,19,15,14,10,13,17,9,7,18,12,8,11,6,5,4,2,3,1/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,17.1,18.1/rA:30SO1O1N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;;s1;;;s4s7;;s7s9;s4s9;s1;s7s12;s8;s12s14;s9;s11;s6s17;s16s18;s10;s13;s14;s15;s16;s17;s19;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1996021 0.1375160 0.1272773 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= 8276 LenP2D= 26812. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 3.93D-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= 209 209 209 209 209 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1212.87914552220 -1213.02287348116 -0.143727958962 -1212.57445440776 0.448419073398 -1212.94082176095 -0.366367353193 -1213.43352263836 -0.492700877410 -1213.43740258616 -0.003879947797 -1213.46607844409 -0.028675857930 -1213.47722517595 -0.011146731860 -1213.47829675171 -0.001071575762 -1213.47845090004 -0.000154148332 -1213.47846392002 -0.000013019982 -1213.47847117671 -0.000007256688 -1213.47844459677 0.000026579941 -1213.47844466586 -0.000000069093 -1213.47844466975 -0.000000003882 -1213.47844482769 -0.000000157942 -1213.47844487957 -0.000000051885 -1213.47844488200 -0.000000002429 -1213.47844488240 -0.000000000398 -1213.47844488243 -0.000000000032 -1213.47844488246 -0.000000000024 -1213.47844488 21 1.208561876729e+03 -5.688419292547e+03 1.845249487559e+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= 402653184 MDV= 106986170 LenX= 106986170 LenY= 106937329 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= 402652660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300906106. 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= 1.73D+03 2.27D+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= 3.06D+02 3.43D+00. 90 vectors produced by pass 2 Test12= 1.14D-14 1.08D-09 XBig12= 1.88D+00 2.02D-01. 90 vectors produced by pass 3 Test12= 1.14D-14 1.08D-09 XBig12= 1.17D-03 3.77D-03. 81 vectors produced by pass 4 Test12= 1.14D-14 1.08D-09 XBig12= 4.54D-07 6.06D-05. 16 vectors produced by pass 5 Test12= 1.14D-14 1.08D-09 XBig12= 5.51D-11 5.42D-07. 3 vectors produced by pass 6 Test12= 1.14D-14 1.08D-09 XBig12= 7.29D-15 8.08D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 460 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 236.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 430.202 -18.310 185.633 1.211 0.504 94.446 893.892 -74.220 487.464 -16.100 1.241 177.254 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2082.500S 2017-05-13T21:44:24.000+02:00 -88.30647 -18.76466 -18.76382 -14.03268 -14.02914 -13.99781 -9.97544 -9.95934 -9.95485 -9.95374 -9.93791 -9.93675 -9.93477 -9.93417 -9.93172 -9.93001 -9.92951 -9.92027 -9.90630 -7.89722 -5.91684 -5.91582 -5.91426 -0.97779 -0.88113 -0.87429 -0.86326 -0.81680 -0.79860 -0.77771 -0.74119 -0.71111 -0.69109 -0.68075 -0.63791 -0.60934 -0.58035 -0.56454 -0.55835 -0.52097 -0.50440 -0.49570 -0.48135 -0.47239 -0.45862 -0.44923 -0.43853 -0.42871 -0.40883 -0.40291 -0.39912 -0.38795 -0.38666 -0.38260 -0.37807 -0.35687 -0.34540 -0.33164 -0.32714 -0.32207 -0.30097 -0.27213 -0.26938 -0.25157 -0.25070 -0.24134 -0.23921 -0.22955 -0.21875 -0.20912 -0.18792 -0.11240 -0.08183 -0.07130 -0.04623 -0.03225 -0.01908 0.00192 0.00936 0.01890 0.03986 0.05753 0.08069 0.08344 0.08963 0.09888 0.10758 0.12263 0.12446 0.12734 0.14156 0.14633 0.15617 0.16465 0.18334 0.18981 0.20232 0.21263 0.21876 0.23359 0.24233 0.24339 0.25777 0.26739 0.27586 0.28239 0.28848 0.29430 0.30358 0.30768 0.31097 0.32320 0.32957 0.33382 0.34445 0.35077 0.35310 0.36156 0.36322 0.36387 0.36784 0.37824 0.39153 0.39718 0.40530 0.40990 0.41327 0.42088 0.42661 0.43001 0.43832 0.44279 0.44553 0.45327 0.45840 0.47222 0.48167 0.49146 0.50930 0.51282 0.53122 0.54466 0.54994 0.55892 0.57548 0.59041 0.59314 0.59936 0.62365 0.63320 0.63986 0.64991 0.67605 0.68773 0.68892 0.70141 0.70906 0.71935 0.74367 0.76291 0.77156 0.78673 0.80055 0.81675 0.81901 0.83423 0.87796 0.88995 0.89820 0.92133 0.93372 0.94255 0.95537 0.97395 0.98080 0.99211 0.99246 1.00333 1.03169 1.05463 1.06641 1.09620 1.11264 1.11718 1.14589 1.16870 1.18426 1.21035 1.31207 1.32859 1.35121 1.38981 1.40595 1.43847 1.44488 1.50751 1.55695 5.03922 5.05969 5.10476 7.37008 22.24350 22.40027 22.49766 22.54366 22.56173 22.56613 22.62315 22.66173 22.70007 22.71109 22.74273 22.76276 22.77636 31.38012 31.46969 31.57628 41.43093 41.44591 191.61221 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 0.934422 -0.538223 -0.543438 -0.039629 -0.711470 -0.690961 0.453743 -0.108622 0.449761 -0.456129 -0.027352 -0.084539 -0.399383 -0.295634 -0.229350 -0.395590 -0.547920 0.542224 -0.434960 0.260394 0.292304 0.273063 0.278618 0.238510 0.261152 0.223737 0.337718 0.324150 0.319471 0.313934 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 0.934422 -0.538223 -0.543438 -0.039629 -0.049602 -0.057556 0.453743 -0.108622 0.449761 -0.195735 -0.027352 -0.084539 -0.107079 -0.022570 0.049268 -0.157079 -0.286768 0.542224 -0.211223 0.00000 -3.14918098e+00 4.88747859e-01 1.18943223e+00 4.30202318e+02 -1.83098817e+01 1.85633090e+02 1.21099010e+00 5.04157502e-01 9.44458000e+01 0.0009 0.0010 0.0024 2.2294 5.5873 12.2613 30.3752 41.2139 92.9254 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 30.3537 41.1957 92.9235 97.3137 107.6626 132.2419 179.1081 188.2738 196.1426 257.0362 259.1054 265.0022 305.8368 317.2547 374.2404 377.7532 385.3994 394.6412 399.3319 441.6642 450.9837 461.1153 468.0642 478.4544 482.4967 497.9606 588.6766 610.0252 619.2980 650.7595 667.1884 728.1382 754.4633 773.8501 789.9071 794.0850 802.9348 811.8788 843.3464 844.1232 879.0776 893.4295 896.1219 910.2166 942.2703 946.1642 965.8938 981.4121 1041.4239 1045.5222 1069.1664 1129.9629 1146.8411 1188.6678 1202.9554 1236.7690 1253.5418 1273.3603 1329.7006 1336.7706 1359.0572 1398.5021 1415.2207 1445.1627 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