Gaussian 09 GINC-KIMIK2079 CBGUSER 000250997 EM64L-G09RevD.01 9-Feb-2018 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 384.30299999999977 0 1 AuxInfo=1/0/N:25,26,23,24,21,22,19,20,17,18,13,14,15,16,9,10,11,12,5,7,6,8,3,4,1,2/E:(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)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1,21.1,22.1/rA:40SSOOO1O1O1O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:s1;;;;;;;;;s5s7;s6s8;s1;s2;s9s13;s10s14;s11s15;s12s16;s3;s4;s13s19;s14s20;s17s19;s18s20;s3;s4;s21;s22;s23;s24;s9;s9;s10;s10;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15489.inp" -scrdir="/scratch/" chk=000250997.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000250997 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 32 32 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 3 3 4 4 5 6 7 8 9 9 9 10 10 10 11 12 13 13 14 14 15 16 17 18 19 19 20 20 21 22 23 24 25 25 25 26 26 26 2 13 14 19 25 20 26 11 12 11 12 15 31 32 16 33 34 17 18 15 21 16 22 17 18 23 24 21 23 22 24 27 28 29 30 35 36 37 38 39 40 2.0601 1.741 1.7351 1.3813 1.4484 1.3835 1.4496 1.2193 1.2182 1.2364 1.2318 1.3661 1.0116 1.0234 1.3662 1.0104 1.0244 1.4493 1.4582 1.4429 1.3728 1.434 1.3855 1.4248 1.4333 1.4234 1.4094 1.4286 1.3776 1.4092 1.3939 1.0964 1.0941 1.0952 1.0998 1.0988 1.0938 1.094 1.0964 1.0922 1.0993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 2 1 19 20 15 15 31 16 16 33 5 5 7 6 6 8 1 1 15 2 2 16 9 9 13 10 10 14 11 11 15 12 12 16 3 3 21 4 4 22 13 13 19 14 14 20 17 17 19 18 18 20 3 3 3 35 35 36 4 4 4 38 38 39 1 2 3 4 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 13 14 25 26 31 32 32 33 34 34 7 17 17 8 18 18 15 21 21 16 22 22 13 17 17 14 18 18 15 23 23 16 24 24 21 23 23 22 24 24 19 27 27 20 28 28 19 29 29 20 30 30 35 36 37 36 37 37 38 39 40 39 40 40 104.7116 105.2807 117.1756 116.6427 122.0279 120.9306 116.9244 121.9934 120.8377 116.9402 122.9117 119.0736 118.0019 123.3365 118.4539 118.2094 119.3152 118.7235 121.9525 119.2035 118.7084 122.0286 120.2435 122.5517 117.2033 120.6088 122.2022 117.1825 122.7464 116.6488 120.603 122.7083 116.8417 120.4499 111.8977 126.9098 121.1866 124.794 114.1677 120.9386 119.1628 122.5271 118.3096 119.2655 120.8346 119.8998 119.74 118.0183 122.2413 120.1096 119.9585 119.9299 101.4934 110.4603 110.521 110.9093 110.899 112.0847 111.1172 110.3079 101.4577 112.318 110.3624 110.776 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D77 D78 D79 13 2 2 1 1 25 25 19 19 19 26 26 20 20 20 31 31 32 32 33 33 34 34 5 5 7 7 6 6 8 8 1 1 21 21 1 1 15 15 2 2 22 22 2 2 16 16 9 9 13 13 10 10 14 14 11 11 15 15 12 12 16 16 3 3 23 23 3 3 21 21 4 4 24 24 4 4 22 22 1 1 1 2 2 3 3 3 3 3 4 4 4 4 4 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 2 13 13 14 14 19 19 25 25 25 20 20 26 26 26 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 15 15 15 15 21 21 21 21 16 16 16 16 22 22 22 22 17 17 17 17 18 18 18 18 23 23 23 23 24 24 24 24 21 21 21 21 23 23 23 23 22 22 22 22 24 24 24 24 14 15 21 16 22 21 23 35 36 37 22 24 38 39 40 13 17 13 17 14 18 14 18 15 23 15 23 16 24 16 24 9 17 9 17 19 27 19 27 10 18 10 18 20 28 20 28 11 23 11 23 12 24 12 24 19 29 19 29 20 30 20 30 13 27 13 27 17 29 17 29 14 28 14 28 18 30 18 30 85.8921 -88.6613 92.397 92.267 -90.4789 179.3405 -1.5426 -179.1747 63.1424 -61.4778 32.446 -151.1705 54.4524 -70.7868 171.7665 -3.4318 177.0262 -179.3767 1.0813 4.1117 -176.8409 178.4476 -2.505 -175.4941 4.9954 5.7659 -173.7446 -179.9678 0.1074 -0.114 179.9612 -2.0511 177.5148 176.855 -3.579 179.3403 -0.927 0.4279 -179.8394 -2.833 178.0731 -179.9921 0.914 -178.9824 1.0958 -1.8097 178.2684 4.4741 -176.0342 -175.081 4.4107 1.5074 -178.5704 -179.4142 0.5079 177.3709 -2.3968 -2.1507 178.0815 178.9209 -0.5627 -1.0056 179.5107 -178.7878 1.4682 2.0376 -177.7064 179.7841 -0.4583 -1.1737 178.5838 177.4438 -2.6337 1.291 -178.7865 -176.433 3.0508 0.1047 179.5884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 194 240 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 40 40 40 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= 18528 NPrTT= 94114 LenC2= 15111 LenP2D= 45811. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 2.81D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00453 0.00927 0.01050 0.01151 0.01167 0.01375 0.01542 0.01580 0.01673 0.01705 0.01734 0.01807 0.01839 0.01852 0.01926 0.01947 0.01961 0.01970 0.01993 0.02054 0.02076 0.02087 0.02109 0.02140 0.02145 0.02155 0.02198 0.02276 0.03660 0.04375 0.05729 0.08561 0.09065 0.09934 0.09974 0.10455 0.10615 0.11349 0.14377 0.15858 0.15998 0.16000 0.16000 0.16000 0.16001 0.16009 0.16012 0.16026 0.16078 0.16104 0.16348 0.16466 0.22276 0.22765 0.23517 0.23556 0.23809 0.24262 0.24966 0.24993 0.24996 0.24999 0.25000 0.25005 0.25011 0.25018 0.25109 0.25201 0.25524 0.27044 0.29588 0.30229 0.31764 0.33719 0.33764 0.33807 0.33813 0.34093 0.34217 0.34355 0.34363 0.34392 0.34593 0.35236 0.36571 0.37106 0.37347 0.38320 0.38630 0.38803 0.39535 0.40669 0.41304 0.41587 0.43047 0.43668 0.43726 0.44099 0.45691 0.45729 0.45933 0.47538 0.47901 0.48773 0.49793 0.50623 0.51692 0.53065 0.65833 0.75313 0.78856 0.86835 0.92361 0.95980 RFO step: Lambda=-6.58134711D-07. 1 2 0.00124448 0.00000097 0.00000059 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 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 D77 D78 D79 4.57250 3.43709 3.42332 2.64186 2.77412 2.64007 2.77911 2.44566 2.43855 2.49140 2.47916 2.58126 1.93245 1.94001 2.57928 1.93208 1.94011 2.74705 2.76705 2.74554 2.64542 2.73732 2.66711 2.72193 2.73574 2.68792 2.66499 2.69131 2.64976 2.67790 2.66370 2.06649 2.06559 2.06394 2.06483 2.07692 2.09204 2.09191 2.09230 2.09195 2.07660 1.76247 1.81660 2.04359 2.05436 2.06652 2.05572 2.16041 2.06716 2.05629 2.15911 2.12443 2.07944 2.07918 2.13147 2.07607 2.07564 2.08619 2.08532 2.11157 2.08419 2.08020 2.11854 2.09966 2.15334 2.03017 2.10834 2.14985 2.02499 2.11908 2.03389 2.13013 2.12177 2.03421 2.12716 2.00880 2.18587 2.08844 2.18213 2.01929 2.08176 2.11377 2.09681 2.07260 2.10899 2.06088 2.11325 2.09106 2.04422 2.14788 2.10470 2.08044 2.09804 1.83434 1.93961 1.93864 1.91706 1.91800 1.91482 1.94407 1.93954 1.82992 1.92344 1.91121 1.91336 1.67365 -1.52004 1.63712 1.58380 -1.58200 3.13993 -0.01502 -3.12747 1.08295 -1.05409 0.06860 -3.07460 1.05829 -1.09365 3.12379 -0.03373 3.11386 -3.14145 0.00615 0.02639 -3.11984 3.13136 -0.01488 -3.13926 0.01639 0.01929 -3.10825 3.13700 -0.01473 -0.00391 3.12755 -0.02052 3.11548 3.10526 -0.04192 3.13012 -0.01641 0.00433 3.14099 -0.04035 3.10556 3.12600 -0.01127 -3.12377 0.03065 -0.00689 -3.13565 0.05788 -3.09855 -3.07793 0.04882 0.01190 -3.11901 -3.13413 0.01814 3.10983 -0.02353 -0.01761 3.13222 -3.13828 0.00070 -0.00686 3.13213 -3.12503 0.02143 0.02911 -3.10761 3.13308 -0.01726 -0.02243 3.11041 -3.12439 0.00398 0.01886 -3.13595 3.13106 -0.00790 -0.01204 3.13219 -0.00008 0.00006 0.00006 0.00000 0.00001 0.00001 0.00002 0.00002 0.00009 0.00006 -0.00009 0.00000 0.00001 0.00002 0.00005 0.00000 -0.00003 0.00007 -0.00003 0.00000 0.00000 0.00002 0.00005 0.00013 -0.00017 0.00003 0.00001 0.00000 -0.00002 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00002 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00002 -0.00007 -0.00006 0.00013 0.00013 0.00010 -0.00024 0.00000 -0.00001 0.00002 0.00002 0.00001 -0.00003 -0.00009 0.00010 -0.00001 0.00017 -0.00019 0.00003 0.00018 -0.00012 -0.00005 -0.00029 0.00024 0.00005 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00002 -0.00002 -0.00003 0.00001 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 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 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0.00004 0.00016 -0.00008 -0.00035 0.00041 0.00040 -0.00045 -0.00069 -0.00011 -0.00025 0.00017 0.00017 0.00015 -0.00129 -0.00128 0.00225 0.00222 0.00234 -0.00007 -0.00005 -0.00074 -0.00072 0.00060 0.00035 0.00027 0.00002 0.00033 0.00031 0.00024 0.00023 0.00028 0.00047 0.00055 0.00074 -0.00059 -0.00061 -0.00059 -0.00060 0.00025 0.00018 0.00025 0.00018 -0.00035 -0.00012 -0.00010 0.00013 0.00028 0.00070 0.00003 0.00045 0.00050 0.00052 0.00052 0.00054 0.00030 0.00009 0.00006 -0.00014 -0.00009 -0.00010 -0.00011 -0.00012 -0.00019 -0.00019 0.00000 0.00000 0.00008 0.00015 0.00022 0.00029 -0.00013 -0.00011 -0.00029 -0.00027 -0.00017 -0.00060 -0.00018 -0.00061 0.00016 0.00016 0.00016 0.00016 4.57205 3.43720 3.42345 2.64192 2.77414 2.64014 2.77921 2.44568 2.43866 2.49151 2.47895 2.58120 1.93248 1.94003 2.57934 1.93210 1.94004 2.74718 2.76724 2.74564 2.64542 2.73741 2.66723 2.72210 2.73549 2.68793 2.66498 2.69126 2.64978 2.67788 2.66375 2.06648 2.06559 2.06393 2.06480 2.07692 2.09204 2.09192 2.09226 2.09199 2.07661 1.76234 1.81676 2.04357 2.05430 2.06644 2.05563 2.16060 2.06712 2.05633 2.15910 2.12439 2.07928 2.07939 2.13173 2.07624 2.07522 2.08616 2.08531 2.11161 2.08425 2.08015 2.11852 2.09958 2.15356 2.03003 2.10862 2.14963 2.02492 2.11931 2.03361 2.13018 2.12113 2.03465 2.12737 2.00884 2.18584 2.08843 2.18216 2.01924 2.08178 2.11381 2.09668 2.07269 2.10897 2.06082 2.11331 2.09105 2.04420 2.14791 2.10458 2.08044 2.09816 1.83432 1.93961 1.93866 1.91707 1.91799 1.91482 1.94398 1.93960 1.82983 1.92348 1.91137 1.91328 1.67330 -1.51963 1.63753 1.58335 -1.58270 3.13982 -0.01527 -3.12730 1.08312 -1.05394 0.06731 -3.07588 1.06054 -1.09144 3.12613 -0.03380 3.11381 3.14100 0.00543 0.02699 -3.11949 3.13163 -0.01486 -3.13893 0.01670 0.01953 -3.10802 3.13727 -0.01427 -0.00336 3.12829 -0.02111 3.11487 3.10467 -0.04253 3.13037 -0.01622 0.00458 3.14117 -0.04071 3.10544 3.12590 -0.01114 -3.12349 0.03135 -0.00685 -3.13520 0.05838 -3.09803 -3.07741 0.04936 0.01220 -3.11892 -3.13407 0.01800 3.10974 -0.02363 -0.01772 3.13209 -3.13847 0.00052 -0.00686 3.13213 -3.12496 0.02158 0.02933 -3.10732 3.13295 -0.01737 -0.02272 3.11015 -3.12457 0.00338 0.01868 -3.13656 3.13122 -0.00774 -0.01187 3.13235 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000294 0.000052 0.007344 0.001244 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.329368e-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 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 3 3 4 4 5 6 7 8 9 9 9 10 10 10 11 12 13 13 14 14 15 16 17 18 19 19 20 20 21 22 23 24 25 25 25 26 26 26 2 13 14 19 25 20 26 11 12 11 12 15 31 32 16 33 34 17 18 15 21 16 22 17 18 23 24 21 23 22 24 27 28 29 30 35 36 37 38 39 40 2.4197 1.8188 1.8115 1.398 1.468 1.3971 1.4706 1.2942 1.2904 1.3184 1.3119 1.3659 1.0226 1.0266 1.3649 1.0224 1.0267 1.4537 1.4643 1.4529 1.3999 1.4485 1.4114 1.4404 1.4477 1.4224 1.4103 1.4242 1.4022 1.4171 1.4096 1.0935 1.0931 1.0922 1.0927 1.0991 1.1071 1.107 1.1072 1.107 1.0989 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 = -0.0002|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 2 1 19 20 15 15 31 16 16 33 5 5 7 6 6 8 1 1 15 2 2 16 9 9 13 10 10 14 11 11 15 12 12 16 3 3 21 4 4 22 13 13 19 14 14 20 17 17 19 18 18 20 3 3 3 35 35 36 4 4 4 38 38 39 1 2 3 4 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 13 14 25 26 31 32 32 33 34 34 7 17 17 8 18 18 15 21 21 16 22 22 13 17 17 14 18 18 15 23 23 16 24 24 21 23 23 22 24 24 19 27 27 20 28 28 19 29 29 20 30 30 35 36 37 36 37 37 38 39 40 39 40 40 100.9822 104.0836 117.0891 117.7061 118.4028 117.784 123.7825 118.4397 117.8166 123.7078 121.7207 119.1434 119.1285 122.124 118.9503 118.9257 119.5301 119.4799 120.9839 119.4151 119.1864 121.3835 120.3017 123.3772 116.3203 120.799 123.1771 116.0234 121.4142 116.5335 122.0473 121.5684 116.5515 121.8775 115.096 125.2409 119.6588 125.027 115.6966 119.2763 121.11 120.1383 118.7512 120.8359 118.0798 121.0801 119.8089 117.1249 123.0644 120.5902 119.2005 120.2091 105.1001 111.1313 111.0757 109.8397 109.8934 109.7112 111.387 111.1277 104.8467 110.2048 109.5044 109.6274 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D76 D77 D78 13 2 2 1 1 25 25 19 19 19 26 26 20 20 20 31 31 32 32 33 33 34 34 5 5 7 7 6 6 8 8 1 1 21 21 1 1 15 15 2 2 22 22 2 2 16 16 9 9 13 13 10 10 14 14 11 11 15 15 12 12 16 16 3 3 23 23 3 3 21 21 4 4 24 24 4 4 22 1 1 1 2 2 3 3 3 3 3 4 4 4 4 4 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 2 13 13 14 14 19 19 25 25 25 20 20 26 26 26 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 15 15 15 15 21 21 21 21 16 16 16 16 22 22 22 22 17 17 17 17 18 18 18 18 23 23 23 23 24 24 24 24 21 21 21 21 23 23 23 23 22 22 22 22 24 24 24 14 15 21 16 22 21 23 35 36 37 22 24 38 39 40 13 17 13 17 14 18 14 18 15 23 15 23 16 24 16 24 9 17 9 17 19 27 19 27 10 18 10 18 20 28 20 28 11 23 11 23 12 24 12 24 19 29 19 29 20 30 20 30 13 27 13 27 17 29 17 29 14 28 14 28 18 30 18 95.8929 -87.0921 93.8002 90.7452 -90.6421 179.9047 -0.8607 -179.1908 62.0484 -60.3948 3.9305 -176.1614 60.6358 -62.6617 178.9803 -1.9325 178.4113 180.0083 0.3521 1.5123 -178.7537 179.4137 -0.8523 -179.8663 0.9391 1.1052 -178.0894 179.7367 -0.8441 -0.2238 179.1953 -1.1757 178.504 177.9183 -2.402 179.3427 -0.94 0.2483 179.9656 -2.3121 177.9357 179.1067 -0.6455 -178.979 1.7561 -0.3945 -179.6594 3.3163 -177.5339 -176.3526 2.7972 0.682 -178.7061 -179.5723 1.0396 178.1799 -1.3482 -1.0092 179.4628 -179.8105 0.0404 -0.3932 179.4576 -179.0512 1.2276 1.6681 -178.0531 179.5125 -0.9887 -1.2851 178.2136 -179.0146 0.2281 1.0804 -179.6769 179.3967 -0.4527 -0.6896 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 384.30299999999977 AuxInfo=1/0/N:25,26,23,24,21,22,19,20,17,18,13,14,15,16,9,10,11,12,5,7,6,8,3,4,1,2/E:(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)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1,21.1,22.1/rA:40SSOOO1O1O1O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:s1;;;;;;;;;s5s7;s6s8;s1;s2;s9s13;s10s14;s11s15;s12s16;s3;s4;s13s19;s14s20;s17s19;s18s20;s3;s4;s21;s22;s23;s24;s9;s9;s10;s10;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.060070 0.000000 5.003909 5.864462 0.000000 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-47.3391 -17.4002 -11.8518 -10983.1179 -3395.1717 -995.0478 148.7668 420.2862 217.7425 125.6377 344.3986 191.2607 -2467.4677 -1944.5516 -720.7749 98.7849 78.5281 98.0007 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 384.30299999999977 AuxInfo=1/0/N:25,23,21,19,17,13,15,9,11,5,7,3,1;26,24,22,20,18,14,16,10,12,6,8,4,2/E:2*(10,11)/CRV:2*2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1,13.1/rA:40S1S1OOO1O1O1O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;;;s5s7;s6s8;s1;s2;s9s13;s10s14;s11s15;s12s16;s3;s4;s13s19;s14s20;s17s19;s18s20;s3;s4;s21;s22;s23;s24;s9;s9;s10;s10;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.419663 0.000000 5.157583 6.127863 0.000000 6.278382 5.282042 8.977268 0.000000 6.490756 7.237536 5.059371 6.562916 0.000000 7.468640 6.489152 12.001780 4.886767 10.684107 0.000000 5.516536 6.200419 6.110412 4.775591 2.281951 8.593290 0.000000 6.457213 5.524499 11.357139 6.010475 11.010995 2.277446 9.071994 0.000000 3.065304 4.059649 5.641273 4.491723 4.243484 7.085017 2.620272 7.022550 0.000000 4.164992 3.064555 8.977227 5.650793 9.450036 4.250528 7.839798 2.629550 5.504727 0.000000 5.355228 6.150750 4.932480 5.637196 1.294187 9.502128 1.318393 9.759329 2.952037 8.218043 0.000000 6.379475 5.361973 11.045108 4.816849 10.202204 1.290426 8.203802 1.311915 6.404886 2.963066 8.981936 0.000000 1.818832 3.292373 3.685618 6.181663 4.827410 8.485069 4.291793 7.846260 2.445259 5.655124 3.812873 7.529614 0.000000 3.357039 1.811542 7.370655 3.769274 7.274773 4.830269 5.777603 4.298778 3.773794 2.446594 6.105725 3.823580 4.147814 0.000000 2.832653 3.988859 4.277365 5.350228 3.688255 8.196792 2.847336 7.944545 1.365945 6.081755 2.524002 7.414631 1.452879 4.264409 0.000000 4.106126 2.820895 8.642560 4.286147 8.505130 3.699479 6.809147 2.857963 4.699803 1.364897 7.287664 2.541526 5.259197 1.448527 5.400706 0.000000 4.145407 5.124101 3.761383 5.896500 2.370757 9.341802 2.391052 9.263557 2.470897 7.430733 1.453674 8.643105 2.457910 5.435487 1.440383 6.668336 0.000000 5.286311 4.138429 9.703785 3.685695 8.864765 2.374552 6.958574 2.392370 5.175540 2.474135 7.660667 1.464259 6.262825 2.456446 6.112153 1.447691 7.296717 0.000000 4.128043 5.194476 1.398014 7.708643 4.125119 10.745979 4.829946 10.214761 4.249148 7.947668 3.741816 9.835569 2.459312 6.238317 2.883806 7.509735 2.443820 8.490201 0.000000 5.252839 4.117914 8.571680 1.397062 6.916576 4.131896 5.103292 4.836856 4.055469 4.256802 5.839048 3.755894 5.489102 2.459765 4.923806 2.892162 5.764345 2.449267 7.310695 0.000000 2.788172 4.040334 2.381523 7.292622 4.988722 9.774933 5.075457 9.040535 3.722271 6.696039 4.265620 8.780227 1.399897 5.231019 2.482870 6.402698 2.814143 7.495629 1.424178 6.660100 0.000000 4.078064 2.786983 7.344954 2.496500 6.413859 4.995330 4.857162 5.089114 3.406317 3.736216 5.305896 4.282709 4.307839 1.411372 3.990191 2.493894 4.921233 2.820346 6.137523 1.417081 5.401610 0.000000 4.660190 5.643762 2.486527 7.080516 2.723138 10.546838 3.651402 10.309074 3.766295 8.261517 2.446163 9.769480 2.841620 6.317669 2.504423 7.618014 1.422388 8.397331 1.402193 6.913301 2.443515 5.924563 0.000000 5.759618 4.640931 9.668963 2.376222 8.160554 2.722552 6.205084 3.640762 4.902717 3.756931 7.027405 2.445192 6.356400 2.829982 5.910944 2.498197 6.908536 1.410253 8.401502 1.409570 7.601291 2.438979 8.091185 0.000000 6.509788 7.401916 1.468001 9.684270 4.895770 13.092020 6.437299 12.605606 6.529587 10.289631 5.147475 12.203835 4.902184 8.524512 5.184519 9.851419 4.301776 10.824874 2.445116 9.460790 3.724870 8.320067 2.880196 10.649093 0.000000 6.310690 5.449725 8.124401 1.470640 5.394260 6.330221 3.916947 7.283336 4.248408 6.528316 4.634107 6.157711 5.798085 4.308941 4.835214 5.194272 5.048296 4.901574 6.906911 2.454600 6.739543 2.898857 6.136916 3.722322 8.664548 0.000000 2.914704 4.093848 2.561735 8.038585 6.049236 10.160835 6.152483 9.200060 4.608118 6.724722 5.358121 9.081947 2.166283 5.553502 3.474899 6.635447 3.907414 7.856907 2.173096 7.279651 1.093540 5.949335 3.424880 8.127331 4.026302 7.575907 0.000000 4.043732 2.876518 6.514835 2.790977 5.564084 6.064540 4.280786 6.159593 3.158053 4.598385 4.542290 5.375770 3.832941 2.153851 3.439296 3.468136 4.148648 3.913189 5.334763 2.191383 4.776174 1.093063 5.056985 3.438400 7.398923 2.599872 5.406920 0.000000 5.751423 6.642115 2.813932 7.636379 2.310673 11.394611 3.906084 11.279347 4.620613 9.285117 2.590786 10.677430 3.932651 7.253931 3.466448 8.580636 2.152364 9.289269 2.197750 7.634944 3.455298 6.733083 1.092192 8.873981 2.615287 6.547906 4.355177 5.803734 0.000000 6.776282 5.733551 10.629563 2.584362 8.734821 2.345458 6.698302 3.930066 5.670204 4.635246 7.645532 2.622135 7.327207 3.922603 6.764090 3.478296 7.689220 2.164776 9.337115 2.175017 8.594308 3.433467 8.928683 1.092660 11.555979 4.050045 9.163727 4.350729 9.656430 0.000000 2.552340 3.590878 6.159410 4.526954 5.263705 6.382650 3.581503 6.133795 1.022608 4.624059 3.973559 5.619484 2.609908 3.203696 2.059219 3.924971 3.378442 4.466915 4.808139 3.817688 4.001926 3.156012 4.562361 4.422606 7.192609 4.597983 4.712337 3.212393 5.496640 5.240144 0.000000 4.088902 4.908411 6.219278 4.185492 3.843943 7.164287 1.845996 7.411432 1.026609 6.176155 2.583060 6.653854 3.364631 4.366258 2.055981 5.235723 2.653322 5.459141 4.825565 4.055215 4.535065 3.717718 4.066710 4.945579 6.932239 3.847268 5.494595 3.454462 4.738827 5.557681 1.807523 0.000000 3.639279 2.559057 8.359312 6.208964 9.360897 5.270590 7.939088 3.589715 5.513685 1.022413 8.157109 3.984415 5.220247 2.616513 5.875185 2.058502 7.218262 3.383117 7.429690 4.819083 6.119437 4.021036 7.900952 4.555793 9.719523 6.908753 6.012726 4.701416 8.948881 5.509895 4.663914 6.307244 0.000000 5.042275 4.088396 9.960367 6.191265 10.331684 3.847938 8.619402 1.850523 6.300018 1.026662 9.081495 2.587828 6.590775 3.364194 6.977024 2.055427 8.345772 2.653677 8.924109 4.831516 7.657133 4.546435 9.221967 4.055166 11.282567 7.213032 7.668651 5.486370 10.247300 4.757846 5.375479 6.913032 1.806768 0.000000 7.201467 8.058987 2.050262 10.664025 5.971749 13.969706 7.533798 13.373264 7.521449 10.975819 6.246217 13.035669 5.720211 9.314978 6.162535 10.625845 5.367016 11.668476 3.321573 10.390608 4.431565 9.198468 3.951273 11.559947 1.099060 9.658543 4.492900 8.288361 3.708499 12.495516 8.126731 7.976699 10.336148 11.967659 0.000000 6.809895 7.397707 2.133627 9.256394 4.517313 12.951445 6.189722 12.607784 6.552176 10.348538 4.899371 12.117761 5.141190 8.410270 5.249112 9.797330 4.233771 10.697846 2.771142 9.148669 4.094294 8.060031 2.871071 10.409789 1.107057 8.137300 4.516961 7.066437 2.400781 11.283437 7.282973 6.864115 9.835062 11.359194 1.805380 0.000000 6.788991 7.936538 2.132887 9.895930 4.531876 13.334444 6.191357 12.923546 6.501823 10.699803 4.896682 12.492060 5.120345 8.935650 5.213674 10.228671 4.212284 11.134649 2.758504 9.736577 4.084762 8.677321 2.858587 10.912661 1.106990 8.865328 4.521539 7.781584 2.408613 11.775109 7.223222 6.808498 10.179188 11.669074 1.805919 1.810435 0.000000 5.658306 5.196986 7.318566 2.139212 4.433386 6.697362 2.834515 7.466307 3.301042 6.503812 3.581491 6.416246 4.974237 4.235720 3.874214 5.229715 4.035016 5.110558 6.050105 2.777129 5.934075 2.905014 5.204750 4.071168 7.852775 1.107196 6.842647 2.444122 5.632655 4.518280 3.803683 2.822800 6.798579 7.244532 8.881053 7.396688 7.970279 0.000000 6.327605 5.163007 7.819896 2.135860 5.590006 6.762937 4.470021 7.533861 4.667164 6.550123 4.916706 6.479182 5.778344 4.238353 5.001010 5.265697 5.156205 5.158499 6.707361 2.787372 6.564588 2.879619 6.052586 4.113863 8.351174 1.107013 7.326827 2.362062 6.450198 4.570788 5.014453 4.449829 6.830270 7.300897 9.286484 7.752103 8.678255 1.816041 0.000000 7.344417 6.548448 8.882550 2.049029 5.623816 6.854598 4.237763 8.056629 5.065209 7.522298 5.042005 6.861045 6.741812 5.373262 5.669421 6.170218 5.706544 5.717667 7.685846 3.324726 7.648299 3.967834 6.784869 4.423903 9.289771 1.098889 8.531368 3.693420 7.057687 4.512457 5.487294 4.497708 7.955166 8.150906 10.301152 8.697068 9.429236 1.801636 1.802851 0.000000 0.3034478 0.0956627 0.0790451 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= 286 286 286 286 286 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 18528 NPrTT= 94114 LenC2= 14716 LenP2D= 44262. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 3.01D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 286 286 286 286 286 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -2005.90120619379 -2005.55396789282 0.347238300973 -2006.21390441740 -0.659936524577 -2006.28052078958 -0.066616372182 -2006.38782872992 -0.107307940342 -2006.49348604740 -0.105657317478 -2006.50773983466 -0.014253787260 -2006.51070478649 -0.002964951835 -2006.51149564815 -0.000790861653 -2006.51161018408 -0.000114535937 -2006.51163864885 -0.000028464769 -2006.51163869483 -0.000000045973 -2006.51185382591 -0.000215131084 -2006.51186001217 -0.000006186257 -2006.51185268106 0.000007331102 -2006.51186029498 -0.000007613918 -2006.51186076459 -0.000000469608 -2006.51186077154 -0.000000006954 -2006.51186077183 -0.000000000290 -2006.51186077190 -0.000000000069 -2006.51186077196 -0.000000000061 -2006.51186077199 -0.000000000026 -2006.51186077 22 2.001257809350e+03 -1.019468669994e+04 3.451019014584e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299526 IEndB= 299526 NGot= 402653184 MDV= 402463019 LenX= 402463019 LenY= 402370162 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.10205364e+00 1.35870335e+00 4.34658373e-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 30 31 32 33 34 35 36 37 38 39 40 16 16 8 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012262059 0.022832277 -0.082219201 0.022583693 0.043633264 0.068277527 -0.000726819 0.005159108 0.000481134 0.006509711 -0.004269529 0.000321240 -0.085351291 -0.041913200 0.030939451 0.046142664 -0.087515851 0.004876214 0.077319623 -0.048742845 -0.028757633 0.035736260 0.078895234 -0.043777825 0.006197610 -0.011933553 -0.008214704 0.011118182 0.009500359 -0.008233064 0.006110078 0.072775166 -0.004964711 -0.064976574 0.007864577 0.030094795 -0.012037426 -0.020642320 0.005543867 0.020069871 -0.017298667 -0.005722856 0.004000777 -0.008273036 -0.001840171 0.007704716 0.003490610 -0.005611068 -0.008257688 0.016928184 0.003385408 -0.013499169 -0.005698867 0.009225101 0.009077315 0.023268270 -0.002381592 0.005026132 -0.004113028 0.002343490 -0.016998405 -0.002706967 0.006434906 -0.001229930 -0.014908093 0.007903592 -0.004514097 -0.016967236 0.001007141 0.010888605 0.000465897 -0.005087346 -0.003075835 0.014476356 0.002215215 0.004130683 -0.013616276 0.004813047 0.001179478 -0.002521150 -0.000744478 0.000310125 0.002554887 -0.001214228 0.002184448 -0.000155120 -0.000667735 -0.002623538 0.004550140 0.000319662 0.002628011 0.011173989 -0.000887936 -0.006028723 0.001644105 0.004918780 -0.010663703 0.003762174 0.004552621 -0.001108573 -0.008189221 0.002525167 -0.006765290 -0.004608315 0.002514242 -0.001928674 -0.006439696 0.005902052 -0.005310469 -0.005878958 -0.003608066 -0.004472374 0.000525171 -0.001860184 -0.008398346 0.003354590 0.005657075 -0.008688996 -0.000462429 0.001541070 0.087515851 0.024047562 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2006.57969640270 -2006.57970525665 -0.000008853947 -2006.57970113129 0.000004125356 -2006.57970539699 -0.000004265697 -2006.57970566312 -0.000000266125 -2006.57970567707 -0.000000013954 -2006.57970568453 -0.000000007456 -2006.57970568496 -0.000000000437 -2006.57970568503 -0.000000000071 -2006.57970568510 -0.000000000065 -2006.57970568511 -0.000000000017 -2006.57970569 11 1.999046476119e+03 -9.983532332358e+03 3.347024284891e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299526 IEndB= 299526 NGot= 402653184 MDV= 402463019 LenX= 402463019 LenY= 402370162 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.126139 -88.125310 -18.818117 -18.814471 -18.803411 -18.802348 -18.801843 -18.801135 -14.214766 -14.213021 -14.044116 -14.042440 -10.008541 -10.008286 -9.996336 -9.995878 -9.989790 -9.988956 -9.974127 -9.973142 -9.969459 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2.984106 2.752011 2.760796 3.131928 3.678034 3.449526 3.731414 3.572972 3.628074 4.851131 4.868473 5.348055 5.349923 5.384459 5.391989 13.877639 13.892060 13.833028 13.891165 13.836644 13.834844 29.735780 29.732318 57.412460 57.412156 57.390752 57.391010 57.409948 57.410161 57.409093 57.410037 57.393586 57.395565 57.398537 57.398791 57.383388 57.383832 80.066083 80.065834 80.071529 80.071498 105.851531 105.851594 105.841267 105.841036 105.838833 105.838879 495.231848 495.267599 1.999046476119D+03 PT13674.200S Fri Feb 9 23:05:01 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 S S O O O O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.067568 0.086476 -0.255794 -0.268971 -0.187142 -0.180274 -0.262559 -0.240183 -0.650145 -0.655123 0.031339 0.037464 -0.372320 -0.480146 0.426185 0.430140 0.248523 0.257312 0.393544 0.418569 -0.350211 -0.280543 -0.556654 -0.571258 -0.538158 -0.552299 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0.96672 1.06611 0.43259 0.23884 0.38038 1.15910 0.83121 0.82226 0.77556 1.00527 1.02903 1.10694 0.24158 0.23474 0.43363 1.15909 0.83125 0.82351 0.76551 1.05796 0.97200 1.11201 0.28959 0.19053 0.42859 1.15964 0.83050 0.88878 0.65471 0.94285 0.99471 0.97498 0.08814 0.17355 0.27863 1.15965 0.83050 0.89087 0.65064 0.99320 0.93984 0.97791 0.19257 0.06238 0.28021 1.17436 0.81400 0.73091 0.67102 0.86397 0.87851 0.84573 0.10039 0.04127 0.26605 1.17435 0.81397 0.72634 0.70720 0.85366 0.88001 0.85726 0.06499 0.14249 0.25507 1.17441 0.81391 0.76768 0.33975 0.85509 0.91573 0.78946 -0.05257 -0.15415 0.12066 1.17441 0.81392 0.76828 0.33263 0.90051 0.86012 0.79824 -0.12274 -0.05959 0.10424 1.17426 0.81394 0.75365 0.36855 0.92470 0.77384 0.90461 -0.11010 -0.07118 0.17121 1.17428 0.81398 0.75685 0.35462 0.78988 0.93414 0.87496 -0.02239 -0.15135 0.17123 1.17440 0.81405 0.77188 0.29437 0.82928 0.89454 0.82693 -0.07143 -0.06779 0.15811 1.17440 0.81403 0.77117 0.29676 0.92041 0.79924 0.83215 -0.09590 -0.01866 0.13666 1.17441 0.81395 0.75864 0.56451 0.88025 0.96430 0.76059 0.04127 0.21827 0.17340 1.17436 0.81396 0.75440 0.53179 0.92283 0.89171 0.80478 0.17369 -0.02417 0.23775 1.17428 0.81403 0.74607 0.58645 0.91725 0.91809 0.80968 0.15992 0.15267 0.24187 1.17433 0.81398 0.75254 0.61068 0.90799 0.93558 0.78258 0.18246 0.15984 0.19663 1.17435 0.81431 0.74908 0.69340 0.75964 0.93964 0.93598 0.09897 0.19757 0.17219 1.17435 0.81429 0.74809 0.70015 0.73459 0.97606 0.92451 0.07734 0.22481 0.16685 0.50740 0.20359 0.51120 0.20743 0.50403 0.19154 0.50026 0.18601 0.48144 0.18096 0.46643 0.16814 0.48191 0.18738 0.46624 0.16409 0.51208 0.23630 0.51107 0.26083 0.51089 0.25929 0.50938 0.25119 0.51196 0.26716 0.51158 0.23217 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 S S O O O O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.042081 0.056961 -0.257689 -0.255468 -0.218919 -0.203550 -0.284597 -0.263615 -0.639315 -0.630055 0.013506 0.022240 -0.386217 -0.475344 0.430046 0.429966 0.296523 0.303802 0.375658 0.369741 -0.349590 -0.281110 -0.520313 -0.516612 -0.535127 -0.541036 0.289006 0.281372 0.304426 0.313726 0.337607 0.365426 0.330706 0.369663 0.251627 0.228100 0.229813 0.239430 0.220877 0.256252 0.00000 -2.00212459e+00 1.24843500e+00 8.47012424e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.0889 3.1732 2.1529 6.3719 -184.9146 -175.1048 -162.3742 -5.8378 0.2902 -3.0396 -10.7834 -0.9736 11.7570 -5.8378 0.2902 -3.0396 -447.7960 -62.1379 -20.7361 60.4588 87.6403 86.4845 -22.7947 -52.7913 -6.2072 -16.0359 -12790.0660 -3520.8661 -968.4934 -6.1372 416.7703 263.9644 149.0479 311.3873 200.2907 -2791.7782 -2219.3722 -720.7464 159.6662 79.3126 91.6934 0 -2006.5797057 4.736E-9 3.941E-5 -8.0171799,-0.7238695,8.7410494,-4.3402663,0.215792,-2.2598752 C01 [X(C14H14N4O6S2)] -2.0021246 1.248435 0.8470124 @ 0.000095333 0.000033916 0.000040644 -0.000090748 0.000041288 -0.000059599 0.000014574 0.000001989 -0.000003723 0.000000487 -0.000010259 -0.000031947 -0.000020869 -0.000010598 0.000000419 0.000032442 -0.000093826 -0.000009920 -0.000000647 -0.000097637 0.000007683 -0.000156875 -0.000018245 0.000073378 0.000045170 0.000074155 -0.000039166 0.000152522 -0.000028529 -0.000063149 -0.000024282 0.000049154 0.000033280 0.000097597 0.000162660 -0.000045277 -0.000015547 -0.000035145 0.000033978 0.000036969 -0.000039720 -0.000017549 0.000032411 0.000027483 -0.000012282 0.000007747 -0.000075316 0.000026412 -0.000018342 -0.000037109 0.000001205 -0.000047769 0.000018234 -0.000006940 -0.000018574 -0.000017113 0.000006047 0.000013007 0.000011976 0.000012845 0.000003291 0.000007340 -0.000007391 -0.000029618 -0.000018805 0.000015021 -0.000014333 0.000034058 0.000004267 -0.000040161 -0.000016212 0.000031725 0.000001619 0.000009930 -0.000001040 -0.000027486 0.000002322 0.000019397 0.000002726 0.000001248 -0.000014176 0.000001008 -0.000004031 -0.000002930 0.000002342 0.000006802 -0.000000597 0.000000907 0.000004025 -0.000002719 0.000002613 0.000009854 0.000001719 -0.000022243 -0.000015947 0.000004620 0.000015780 0.000006608 -0.000004205 -0.000029370 -0.000001663 -0.000009103 -0.000002883 0.000008028 -0.000000842 -0.000000617 0.000008174 0.000004296 -0.000002131 0.000005655 -0.000006477 0.000010414 -0.000004451 0.000005232 -0.000001088 0.000005773 0.000010165 -0.000005376 -0.000006067 0.000006701 384.30299999999977 AuxInfo=1/0/N:25,23,21,19,17,13,15,9,11,5,7,3,1;26,24,22,20,18,14,16,10,12,6,8,4,2/E:2*(10,11)/CRV:2*2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1,13.1/rA:40S1S1OOO1O1O1O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;;;s5s7;s6s8;s1;s2;s9s13;s10s14;s11s15;s12s16;s3;s4;s13s19;s14s20;s17s19;s18s20;s3;s4;s21;s22;s23;s24;s9;s9;s10;s10;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000250997 EM64L-G09RevD.01 9-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C14H14N4O6S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 384.30299999999977 0 1 AuxInfo=1/0/N:25,23,21,19,17,13,15,9,11,5,7,3,1;26,24,22,20,18,14,16,10,12,6,8,4,2/E:2*(10,11)/CRV:2*2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1,13.1/rA:40S1S1OOO1O1O1O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;;;s5s7;s6s8;s1;s2;s9s13;s10s14;s11s15;s12s16;s3;s4;s13s19;s14s20;s17s19;s18s20;s3;s4;s21;s22;s23;s24;s9;s9;s10;s10;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16551.inp" -scrdir="/scratch/" chk=000250997-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 000250997 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 32 32 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000254 0.000063 0.094252 0.027011 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.177165e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2630.8818683604 304 704 304 103 103 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 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 384.30299999999977 AuxInfo=1/0/N:25,23,21,19,17,13,15,9,11,5,7,3,1;26,24,22,20,18,14,16,10,12,6,8,4,2/E:2*(10,11)/CRV:2*2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1,13.1/rA:40S1S1OOO1O1O1O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;;;s5s7;s6s8;s1;s2;s9s13;s10s14;s11s15;s12s16;s3;s4;s13s19;s14s20;s17s19;s18s20;s3;s4;s21;s22;s23;s24;s9;s9;s10;s10;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.419663 0.000000 5.157583 6.127864 0.000000 6.278383 5.282043 8.977269 0.000000 6.490756 7.237536 5.059372 6.562916 0.000000 7.468640 6.489152 12.001781 4.886767 10.684107 0.000000 5.516536 6.200419 6.110413 4.775592 2.281951 8.593290 0.000000 6.457213 5.524499 11.357139 6.010475 11.010994 2.277446 9.071994 0.000000 3.065303 4.059649 5.641273 4.491723 4.243484 7.085017 2.620272 7.022549 0.000000 4.164992 3.064556 8.977228 5.650793 9.450036 4.250527 7.839799 2.629550 5.504727 0.000000 5.355228 6.150750 4.932481 5.637196 1.294187 9.502128 1.318393 9.759328 2.952037 8.218043 0.000000 6.379475 5.361973 11.045108 4.816850 10.202203 1.290426 8.203802 1.311915 6.404885 2.963066 8.981936 0.000000 1.818831 3.292372 3.685619 6.181663 4.827410 8.485068 4.291793 7.846259 2.445259 5.655124 3.812874 7.529613 0.000000 3.357039 1.811542 7.370656 3.769274 7.274773 4.830268 5.777604 4.298777 3.773793 2.446594 6.105725 3.823580 4.147814 0.000000 2.832653 3.988859 4.277366 5.350229 3.688255 8.196792 2.847336 7.944544 1.365945 6.081755 2.524002 7.414631 1.452880 4.264409 0.000000 4.106125 2.820895 8.642560 4.286148 8.505129 3.699479 6.809147 2.857963 4.699802 1.364897 7.287663 2.541526 5.259197 1.448526 5.400706 0.000000 4.145407 5.124101 3.761384 5.896500 2.370757 9.341802 2.391052 9.263556 2.470896 7.430733 1.453674 8.643104 2.457910 5.435487 1.440383 6.668335 0.000000 5.286310 4.138429 9.703786 3.685696 8.864765 2.374552 6.958574 2.392370 5.175540 2.474135 7.660667 1.464258 6.262824 2.456445 6.112153 1.447691 7.296716 0.000000 4.128043 5.194476 1.398015 7.708643 4.125119 10.745979 4.829946 10.214761 4.249148 7.947668 3.741817 9.835568 2.459312 6.238317 2.883806 7.509735 2.443821 8.490201 0.000000 5.252839 4.117914 8.571681 1.397063 6.916577 4.131895 5.103292 4.836855 4.055469 4.256802 5.839048 3.755893 5.489102 2.459765 4.923806 2.892162 5.764345 2.449267 7.310695 0.000000 2.788172 4.040334 2.381524 7.292623 4.988722 9.774933 5.075458 9.040534 3.722271 6.696039 4.265620 8.780227 1.399898 5.231020 2.482870 6.402698 2.814144 7.495629 1.424178 6.660100 0.000000 4.078064 2.786983 7.344955 2.496500 6.413860 4.995329 4.857163 5.089113 3.406318 3.736216 5.305896 4.282708 4.307839 1.411371 3.990191 2.493894 4.921233 2.820346 6.137523 1.417082 5.401611 0.000000 4.660190 5.643762 2.486527 7.080516 2.723138 10.546837 3.651402 10.309074 3.766295 8.261517 2.446164 9.769479 2.841620 6.317669 2.504423 7.618013 1.422388 8.397330 1.402193 6.913301 2.443515 5.924563 0.000000 5.759618 4.640932 9.668964 2.376223 8.160554 2.722552 6.205085 3.640761 4.902718 3.756932 7.027405 2.445191 6.356401 2.829982 5.910945 2.498197 6.908536 1.410253 8.401502 1.409570 7.601292 2.438979 8.091186 0.000000 6.509788 7.401915 1.468001 9.684270 4.895770 13.092020 6.437298 12.605606 6.529587 10.289631 5.147475 12.203835 4.902184 8.524512 5.184519 9.851419 4.301776 10.824873 2.445116 9.460790 3.724870 8.320067 2.880195 10.649093 0.000000 6.310689 5.449725 8.124401 1.470640 5.394260 6.330221 3.916948 7.283335 4.248408 6.528316 4.634107 6.157711 5.798085 4.308941 4.835215 5.194272 5.048296 4.901574 6.906911 2.454600 6.739543 2.898857 6.136916 3.722322 8.664548 0.000000 2.914704 4.093847 2.561736 8.038585 6.049236 10.160835 6.152483 9.200060 4.608117 6.724722 5.358121 9.081947 2.166282 5.553502 3.474899 6.635447 3.907414 7.856906 2.173096 7.279651 1.093539 5.949335 3.424880 8.127331 4.026302 7.575907 0.000000 4.043732 2.876519 6.514836 2.790977 5.564083 6.064540 4.280786 6.159593 3.158053 4.598386 4.542289 5.375770 3.832941 2.153852 3.439296 3.468137 4.148648 3.913190 5.334763 2.191384 4.776174 1.093064 5.056985 3.438400 7.398923 2.599871 5.406920 0.000000 5.751422 6.642115 2.813933 7.636379 2.310673 11.394611 3.906083 11.279346 4.620613 9.285117 2.590787 10.677429 3.932651 7.253931 3.466448 8.580636 2.152364 9.289269 2.197750 7.634944 3.455298 6.733083 1.092192 8.873981 2.615286 6.547906 4.355177 5.803734 0.000000 6.776281 5.733551 10.629564 2.584363 8.734822 2.345457 6.698303 3.930065 5.670204 4.635246 7.645531 2.622135 7.327206 3.922602 6.764090 3.478295 7.689220 2.164776 9.337115 2.175017 8.594308 3.433466 8.928682 1.092659 11.555978 4.050046 9.163726 4.350729 9.656430 0.000000 2.552340 3.590878 6.159409 4.526955 5.263705 6.382650 3.581503 6.133795 1.022607 4.624059 3.973558 5.619484 2.609907 3.203696 2.059218 3.924970 3.378441 4.466915 4.808139 3.817688 4.001926 3.156011 4.562360 4.422606 7.192608 4.597983 4.712336 3.212393 5.496639 5.240144 0.000000 4.088901 4.908411 6.219279 4.185492 3.843943 7.164287 1.845996 7.411432 1.026609 6.176154 2.583060 6.653853 3.364631 4.366258 2.055981 5.235721 2.653322 5.459141 4.825564 4.055215 4.535065 3.717718 4.066710 4.945579 6.932239 3.847268 5.494595 3.454461 4.738827 5.557681 1.807522 0.000000 3.639278 2.559057 8.359312 6.208965 9.360897 5.270591 7.939088 3.589715 5.513684 1.022414 8.157109 3.984415 5.220246 2.616513 5.875185 2.058502 7.218262 3.383117 7.429689 4.819084 6.119437 4.021035 7.900952 4.555794 9.719523 6.908753 6.012725 4.701417 8.948880 5.509895 4.663914 6.307244 0.000000 5.042275 4.088397 9.960368 6.191266 10.331684 3.847937 8.619403 1.850523 6.300018 1.026662 9.081495 2.587827 6.590775 3.364195 6.977024 2.055427 8.345772 2.653677 8.924109 4.831516 7.657133 4.546434 9.221967 4.055166 11.282567 7.213031 7.668651 5.486370 10.247300 4.757846 5.375479 6.913032 1.806769 0.000000 7.201466 8.058986 2.050261 10.664025 5.971749 13.969705 7.533797 13.373264 7.521449 10.975819 6.246218 13.035668 5.720211 9.314978 6.162535 10.625845 5.367016 11.668476 3.321573 10.390608 4.431564 9.198468 3.951273 11.559947 1.099060 9.658543 4.492900 8.288361 3.708499 12.495515 8.126730 7.976698 10.336147 11.967659 0.000000 6.809895 7.397706 2.133627 9.256394 4.517314 12.951444 6.189722 12.607784 6.552176 10.348538 4.899372 12.117761 5.141190 8.410270 5.249113 9.797329 4.233771 10.697846 2.771142 9.148669 4.094294 8.060031 2.871072 10.409790 1.107058 8.137299 4.516961 7.066436 2.400781 11.283437 7.282972 6.864115 9.835061 11.359194 1.805380 0.000000 6.788991 7.936538 2.132886 9.895930 4.531877 13.334444 6.191356 12.923546 6.501823 10.699803 4.896683 12.492060 5.120346 8.935650 5.213674 10.228670 4.212284 11.134649 2.758504 9.736577 4.084762 8.677321 2.858587 10.912662 1.106989 8.865328 4.521539 7.781584 2.408613 11.775109 7.223222 6.808498 10.179187 11.669074 1.805918 1.810435 0.000000 5.658305 5.196986 7.318566 2.139212 4.433385 6.697362 2.834515 7.466307 3.301041 6.503812 3.581490 6.416246 4.974237 4.235719 3.874214 5.229714 4.035015 5.110558 6.050105 2.777129 5.934075 2.905015 5.204749 4.071168 7.852775 1.107197 6.842646 2.444122 5.632654 4.518280 3.803683 2.822799 6.798579 7.244532 8.881052 7.396687 7.970278 0.000000 6.327605 5.163007 7.819897 2.135859 5.590007 6.762937 4.470021 7.533861 4.667164 6.550124 4.916706 6.479182 5.778345 4.238353 5.001010 5.265697 5.156205 5.158499 6.707361 2.787373 6.564589 2.879619 6.052586 4.113864 8.351174 1.107013 7.326827 2.362062 6.450198 4.570789 5.014453 4.449829 6.830271 7.300897 9.286484 7.752103 8.678255 1.816042 0.000000 7.344417 6.548448 8.882550 2.049029 5.623816 6.854598 4.237763 8.056629 5.065209 7.522298 5.042004 6.861045 6.741812 5.373262 5.669421 6.170217 5.706544 5.717667 7.685846 3.324726 7.648300 3.967834 6.784869 4.423903 9.289771 1.098889 8.531368 3.693419 7.057686 4.512457 5.487294 4.497708 7.955167 8.150906 10.301152 8.697068 9.429236 1.801637 1.802851 0.000000 C14H14N4O6S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 384.30299999999977 AuxInfo=1/0/N:25,23,21,19,17,13,15,9,11,5,7,3,1;26,24,22,20,18,14,16,10,12,6,8,4,2/E:2*(10,11)/CRV:2*2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1,13.1/rA:40S1S1OOO1O1O1O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;;;s5s7;s6s8;s1;s2;s9s13;s10s14;s11s15;s12s16;s3;s4;s13s19;s14s20;s17s19;s18s20;s3;s4;s21;s22;s23;s24;s9;s9;s10;s10;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3034477 0.0956627 0.0790451 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= 18528 NPrTT= 94114 LenC2= 14716 LenP2D= 44262. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 3.01D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 282 282 282 282 282 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -2005.93795068377 -2005.45172807787 0.486222605901 -2004.31131350479 1.140414573080 -2004.02086448509 0.290449019693 -2004.78147446075 -0.760609975655 -2006.53502090749 -1.753546446743 -2006.42340286538 0.111618042116 -2006.51142732075 -0.088024455370 -2006.56921760340 -0.057790282657 -2006.57693198359 -0.007714380186 -2006.57920772103 -0.002275737439 -2006.57955031047 -0.000342589441 -2006.57963711032 -0.000086799851 -2006.57965107706 -0.000013966740 -2006.57965532312 -0.000004246055 -2006.57965607482 -0.000000751709 -2006.57965601627 0.000000058557 -2006.57966158848 -0.000005572215 -2006.57965324817 0.000008340308 -2006.57966216036 -0.000008912182 -2006.57966290508 -0.000000744726 -2006.57966293773 -0.000000032648 -2006.57966293853 -0.000000000802 -2006.57966293861 -0.000000000078 -2006.57966293859 0.000000000018 -2006.57966293874 -0.000000000146 -2006.57966293876 -0.000000000021 -2006.57966294 27 1.999046596787e+03 -9.983532439514e+03 3.347024311428e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 300022 IEndB= 300022 NGot= 402653184 MDV= 402462523 LenX= 402462523 LenY= 402369666 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 402652476 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 123 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 2.07D-14 1.00D-09 XBig12= 3.64D+03 5.01D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 2.07D-14 1.00D-09 XBig12= 1.07D+03 5.82D+00. 120 vectors produced by pass 2 Test12= 2.07D-14 1.00D-09 XBig12= 4.35D+00 2.14D-01. 120 vectors produced by pass 3 Test12= 2.07D-14 1.00D-09 XBig12= 7.33D-03 5.54D-03. 108 vectors produced by pass 4 Test12= 2.07D-14 1.00D-09 XBig12= 2.05D-06 1.07D-04. 32 vectors produced by pass 5 Test12= 2.07D-14 1.00D-09 XBig12= 2.45D-10 1.48D-06. 3 vectors produced by pass 6 Test12= 2.07D-14 1.00D-09 XBig12= 4.45D-14 2.52D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-14 Solved reduced A of dimension 623 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 319.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 505.299 -6.051 304.678 20.931 -0.656 147.817 1164.742 -57.496 890.720 62.311 -9.776 323.159 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6934.800S Fri Feb 9 23:34:24 2018 -88.12613 -88.12531 -18.81812 -18.81447 -18.80341 -18.80235 -18.80184 -18.80114 -14.21476 -14.21303 -14.04412 -14.04244 -10.00855 -10.00829 -9.99634 -9.99588 -9.98977 -9.98896 -9.97413 -9.97314 -9.96946 -9.96390 -9.95017 -9.95013 -9.94692 -9.94566 -7.72518 -7.72436 -5.74866 -5.74772 -5.74481 -5.74410 -5.73376 -5.73296 -1.10929 -1.10597 -0.99501 -0.99131 -0.95372 -0.95064 -0.89117 -0.88964 -0.81431 -0.81406 -0.77407 -0.76658 -0.73326 -0.72345 -0.68458 -0.67488 -0.65963 -0.65781 -0.64736 -0.64319 -0.57356 -0.56592 -0.56299 -0.55765 -0.51854 -0.51401 -0.50819 -0.50626 -0.49608 -0.49343 -0.47481 -0.47239 -0.47158 -0.47084 -0.46383 -0.46049 -0.43416 -0.43230 -0.43121 -0.42978 -0.41551 -0.40555 -0.40141 -0.39715 -0.39190 -0.39127 -0.38841 -0.38397 -0.36303 -0.34768 -0.34222 -0.34034 -0.32488 -0.31217 -0.30523 -0.28457 -0.27952 -0.27601 -0.26757 -0.26603 -0.26438 -0.26379 -0.25574 -0.24818 -0.24638 -0.23955 -0.23597 -0.20487 -0.20162 -0.15570 -0.14199 -0.13682 -0.06340 -0.05446 -0.04514 -0.04216 -0.00794 -0.00338 0.02591 0.02757 0.05057 0.05464 0.05764 0.06870 0.07462 0.07493 0.07620 0.08136 0.09667 0.10482 0.11036 0.11852 0.13514 0.13881 0.13900 0.14211 0.15098 0.15336 0.15963 0.16520 0.16734 0.16950 0.17449 0.17547 0.19522 0.20217 0.20825 0.21249 0.21439 0.21830 0.22749 0.23346 0.24407 0.24650 0.25368 0.25559 0.26325 0.26523 0.26719 0.27828 0.29059 0.29859 0.30127 0.30475 0.31328 0.31461 0.31988 0.33214 0.34189 0.34583 0.34875 0.35169 0.35662 0.36147 0.36716 0.36996 0.37183 0.37484 0.38125 0.38266 0.38532 0.39287 0.39889 0.40460 0.41635 0.42399 0.43051 0.43370 0.44686 0.45457 0.46972 0.47174 0.48194 0.49131 0.49635 0.50114 0.50930 0.53469 0.53758 0.55077 0.55694 0.56136 0.56786 0.58070 0.58104 0.58489 0.59393 0.60375 0.61109 0.61741 0.62802 0.64897 0.65089 0.65819 0.67071 0.67446 0.68550 0.69871 0.70307 0.71050 0.71828 0.72298 0.73059 0.74428 0.75582 0.76532 0.77165 0.77787 0.80661 0.81666 0.82093 0.83152 0.83858 0.85677 0.86351 0.87630 0.91175 0.91755 0.92612 0.93649 0.95473 0.95973 0.98865 0.99066 1.00346 1.00847 1.03449 1.03532 1.04800 1.06638 1.07250 1.08586 1.08694 1.09610 1.10551 1.11211 1.12218 1.17344 1.19064 1.19878 1.21431 1.23230 1.27025 1.28779 1.36926 1.38176 1.39397 1.39846 1.43972 1.49152 1.56185 1.56281 1.72221 1.72602 1.78336 1.79001 5.10095 5.12002 5.12745 5.15986 5.17560 5.19970 7.40388 7.44398 22.22597 22.23111 22.49318 22.50549 22.51904 22.52616 22.56311 22.56653 22.62263 22.62967 22.66275 22.66676 22.74214 22.75157 31.34198 31.34829 31.46990 31.48354 41.44931 41.45088 41.52892 41.53231 41.55441 41.55701 191.64762 191.68052 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 S S O O O O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.041865 0.056961 -0.257694 -0.255450 -0.218907 -0.203572 -0.284604 -0.263663 -0.639315 -0.630130 0.013557 0.022151 -0.386114 -0.475188 0.430018 0.430102 0.296468 0.303834 0.375709 0.369582 -0.349613 -0.280962 -0.520185 -0.516772 -0.535098 -0.541087 0.289013 0.281398 0.304373 0.313754 0.337623 0.365422 0.330708 0.369703 0.251621 0.228075 0.229814 0.239432 0.220899 0.256270 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 S S O O O O O O N N N N C C C C C C C C C C C C C C 0.041865 0.056961 -0.257694 -0.255450 -0.218907 -0.203572 -0.284604 -0.263663 0.063730 0.070282 0.013557 0.022151 -0.386114 -0.475188 0.430018 0.430102 0.296468 0.303834 0.375709 0.369582 -0.060600 0.000436 -0.215812 -0.203018 0.174412 0.175514 0.00000 2.11813106e+00 -9.87267677e-01 9.06993996e-01 5.05299133e+02 -6.05071103e+00 3.04677944e+02 2.09308393e+01 -6.55840490e-01 1.47817476e+02 -6.9612 -3.6971 -0.0009 0.0007 0.0013 5.4937 12.6432 19.3140 28.9982 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.3316 19.1638 28.9873 45.0401 48.5441 67.1443 73.5921 94.7139 97.7612 109.5423 126.7030 161.5445 164.7137 169.5559 174.7203 198.5672 207.5446 221.6955 228.4898 240.5826 252.8031 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