Gaussian 09 GINC-KIMIK2123 CBGUSER 000094457 EM64L-G09RevD.01 21-Jun-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 324.29079999999976 0 1 AuxInfo=1/0/N:16,21,20,22,18,13,14,19,15,10,12,11,9,17,8,7,5,3,4,6,2,1/CRV:2.3,3.3,4.3,7.3,8.3,9.3,11.3,12.3,14.3,17.1,18.1,20.1/rA:36SSO1OO1O1NNCCC3C3CC3C3CC3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s1s7;s8s9;s3s7s10;s7;s1;s12s13;s5s8;s14;s4s6s12;s15;s2s18;s19;s20;s2s21;s9;s10;s8;s13;s13;s16;s16;s16;s18;s18;s4;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6072.inp" -scrdir="/scratch/" chk=000094457.chk nprocshared=8 mem=31GB #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 000094457 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 32 32 16 16 16 16 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 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 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 (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 1 1 2 2 3 4 4 5 6 7 7 7 8 8 8 9 9 10 10 12 12 13 13 13 14 15 16 16 16 18 18 18 19 20 20 21 21 22 9 13 19 22 11 17 33 15 17 9 11 12 10 15 25 10 23 11 24 14 17 14 26 27 16 18 28 29 30 19 31 32 20 21 34 22 35 36 1.8073 1.825 1.7008 1.7124 1.2087 1.3476 0.9811 1.23 1.2145 1.4515 1.3507 1.358 1.4625 1.393 1.0174 1.5445 1.0964 1.5554 1.0973 1.3543 1.4705 1.527 1.0952 1.0955 1.5099 1.5155 1.0951 1.0949 1.0934 1.5033 1.096 1.0964 1.3628 1.4248 1.0824 1.3775 1.0822 1.0809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A65 A66 9 19 17 9 9 11 10 10 15 1 1 1 7 7 10 8 8 8 9 9 11 3 3 7 7 7 14 1 1 1 14 14 26 12 12 13 5 5 8 14 14 14 28 28 29 4 4 6 15 15 15 19 19 31 2 2 18 19 19 21 20 20 22 2 2 21 1 2 4 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 13 22 33 11 12 12 15 25 25 7 10 23 10 23 23 9 11 24 11 24 24 7 10 10 14 17 17 14 26 27 26 27 27 13 16 16 8 18 18 28 29 30 29 30 30 6 12 12 19 31 32 31 32 32 18 20 20 21 34 34 22 35 35 21 36 36 93.481 91.0963 112.1073 97.13 123.7707 139.0993 122.8335 119.5091 117.6526 108.628 116.3869 115.0261 86.4419 112.9495 113.8722 118.6362 113.5609 111.9375 85.3806 113.2118 111.4753 134.1659 136.0842 89.5939 121.4726 116.9755 121.4876 114.5167 106.1928 108.9901 109.7334 109.4036 107.7672 123.3783 124.5844 112.0333 124.315 122.0365 113.6444 110.0317 110.1992 113.1293 108.5271 107.2298 107.5683 126.3247 109.3745 124.3008 109.0628 109.8757 108.3778 112.6211 109.8976 106.9084 118.7781 113.5359 127.686 111.2634 124.4327 124.3037 112.0607 124.5804 123.3589 112.0436 120.339 127.6174 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 13 13 13 9 9 9 22 22 19 19 33 33 11 11 11 12 12 12 9 9 12 12 9 9 11 11 15 15 15 25 25 25 10 10 25 25 1 1 1 7 7 7 23 23 23 8 8 9 9 24 24 7 7 17 17 7 7 14 14 1 1 26 26 27 27 12 12 12 13 13 13 5 5 5 8 8 8 15 15 31 31 32 32 2 2 18 18 19 19 34 34 20 20 35 35 1 1 1 1 1 1 2 2 2 2 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 9 9 9 13 13 13 19 19 22 22 17 17 9 9 9 9 9 9 11 11 11 11 12 12 12 12 10 10 10 10 10 10 15 15 15 15 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 17 17 17 17 14 14 14 14 14 14 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 7 10 23 14 26 27 18 20 21 36 6 12 1 10 23 1 10 23 3 10 3 10 14 17 14 17 9 11 24 9 11 24 5 18 5 18 8 11 24 8 11 24 8 11 24 3 7 3 7 3 7 13 16 13 16 4 6 4 6 12 16 12 16 12 16 28 29 30 28 29 30 19 31 32 19 31 32 2 20 2 20 2 20 21 34 21 34 22 35 22 35 2 36 2 36 60.9944 156.3953 -66.7021 -46.6893 -167.9461 76.2063 -179.9711 -0.0147 0.007 -179.9847 0.0367 -179.972 126.3285 9.6525 -104.804 -53.601 -170.2771 75.2664 174.5887 -9.5654 -5.5008 170.3451 14.7713 -168.105 -165.122 12.0018 103.963 -158.1043 -30.7887 -75.2257 22.7069 150.0226 0.0058 179.2806 179.2088 -1.5164 -3.0046 -117.3852 131.2077 106.0465 -8.3341 -119.7412 -140.394 105.2254 -6.1817 65.3527 -110.3509 -175.3526 8.9438 -62.2034 122.0931 4.5746 -176.214 -172.4194 6.7921 -87.112 92.8795 90.0113 -89.9972 18.9636 -160.336 138.2534 -41.0462 -103.7085 76.9919 123.872 -116.49 3.9665 -56.8384 62.7996 -176.7439 -89.5326 146.5738 30.0871 91.174 -32.7196 -149.2063 -119.0329 61.0177 3.2213 -176.7282 122.2932 -57.6562 0.0183 -179.8419 179.97 0.1098 -0.0129 -179.9851 179.8476 -0.1246 0.002 179.993 179.9746 -0.0345 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 209 216 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 36 36 36 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= 14196 NPrTT= 71378 LenC2= 12010 LenP2D= 36993. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 1.13D-03 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 209 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00079 0.00197 0.00313 0.00439 0.00599 0.00655 0.00844 0.01227 0.01266 0.01394 0.01496 0.01820 0.01960 0.01982 0.02072 0.02112 0.02224 0.02265 0.02296 0.02382 0.03582 0.03766 0.04146 0.04225 0.04600 0.04651 0.05340 0.05739 0.06272 0.06399 0.06887 0.07105 0.07113 0.07344 0.07560 0.08633 0.10627 0.11230 0.11983 0.12904 0.13779 0.14981 0.15777 0.15936 0.15995 0.16022 0.16044 0.16110 0.16180 0.18066 0.20777 0.21626 0.21935 0.22027 0.22809 0.23248 0.23689 0.24299 0.24479 0.24742 0.25009 0.25174 0.25530 0.25874 0.26035 0.27268 0.28032 0.28816 0.29604 0.31230 0.32060 0.32848 0.33408 0.33963 0.33977 0.34069 0.34110 0.34169 0.34223 0.34238 0.34273 0.34369 0.35289 0.35424 0.35732 0.35737 0.35912 0.38148 0.40180 0.42032 0.44872 0.47194 0.47584 0.48554 0.51019 0.51494 0.51973 0.54420 0.58526 0.89643 0.97614 1.00435 RFO step: Lambda=-1.37461801D-08. 1 2 3 0.00109490 0.00000121 0.00000000 0.00000093 0.00000010 0.00000010 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 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 A65 A66 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 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 3.58386 3.58972 3.42657 3.38808 2.33971 2.65265 1.88244 2.39026 2.36354 2.78292 2.70103 2.67625 2.72304 2.62180 1.93585 2.98230 2.07853 2.96955 2.08662 2.60476 2.82692 2.88170 2.08800 2.09146 2.86419 2.92293 2.09210 2.09314 2.07510 2.84299 2.08645 2.09194 2.62840 2.72899 2.06709 2.61715 2.06442 2.05685 1.60789 1.58060 1.88496 1.65524 2.20734 2.34207 2.12007 2.09547 2.06640 1.91952 2.00844 1.90653 1.54455 2.00447 2.05562 2.09319 2.04380 1.88300 1.49144 1.94680 1.98498 2.32050 2.38488 1.57637 2.10290 1.96937 2.20873 2.06616 1.82470 1.87659 1.90360 1.91329 1.86911 2.14967 2.17787 1.95454 2.14400 2.11857 2.02017 1.92209 1.92217 1.97136 1.86993 1.90561 1.86928 2.12690 1.98119 2.17494 2.03938 1.84781 1.85299 1.95588 1.90821 1.84755 2.10551 1.92449 2.25312 1.99330 2.13675 2.15309 1.97760 2.15779 2.14779 1.94878 2.07839 2.25602 0.95769 2.66824 -1.25714 -0.78055 -2.90270 1.39781 3.12852 -0.00195 0.00089 -3.13963 -0.00561 3.11789 1.89844 -0.12969 -2.22596 -0.87359 -2.90172 1.28520 -2.95943 0.13021 -0.23493 2.85471 0.26063 -2.81446 -2.35509 0.85301 2.03264 -2.48667 -0.22109 -1.16334 0.60054 2.86612 -0.03380 3.13956 -3.12189 0.05147 0.24653 -1.82668 2.47131 2.19107 0.11786 -1.86734 -2.04188 2.16809 0.18289 0.84531 -2.24090 2.96480 -0.12141 -1.37135 1.82563 0.03921 -3.04796 3.10449 0.01732 -2.64917 0.47375 0.56377 -2.59650 0.36259 -2.82721 2.44414 -0.74566 -1.79769 1.29571 2.43688 -1.78776 0.30129 -0.65558 1.40296 -2.79118 2.90570 0.71418 -1.24445 -0.26716 -2.45868 1.86587 -1.50827 1.61988 0.62811 -2.52692 2.67087 -0.48417 0.00256 -3.12844 -3.12671 0.02548 -0.00195 -3.14053 3.12894 -0.00964 0.00036 3.14075 3.13896 -0.00383 -0.00002 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00003 0.00000 0.00001 0.00003 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00005 -0.00002 0.00001 0.00000 0.00002 -0.00002 -0.00002 0.00000 0.00002 0.00002 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00005 0.00002 -0.00004 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00005 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00002 0.00001 0.00002 0.00004 -0.00005 -0.00001 0.00001 0.00002 0.00002 -0.00004 0.00000 0.00001 -0.00002 0.00003 0.00003 -0.00002 -0.00001 -0.00001 0.00004 -0.00003 0.00004 0.00000 -0.00004 0.00004 -0.00006 0.00002 0.00003 0.00001 -0.00006 0.00003 0.00001 -0.00003 0.00004 -0.00002 -0.00002 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00003 -0.00001 0.00007 0.00004 0.00003 0.00011 0.00011 -0.00002 0.00000 -0.00002 0.00008 -0.00008 -0.00005 -0.00004 0.00002 0.00004 0.00006 0.00007 0.00005 -0.00004 -0.00006 -0.00007 -0.00013 0.00007 0.00000 -0.00031 -0.00033 -0.00029 -0.00030 -0.00032 -0.00028 -0.00011 -0.00019 -0.00012 -0.00020 0.00007 0.00008 0.00004 0.00004 0.00005 0.00001 0.00002 0.00003 0.00000 -0.00004 -0.00002 -0.00007 -0.00005 -0.00007 -0.00005 0.00014 -0.00026 0.00022 -0.00019 -0.00042 -0.00032 -0.00049 -0.00039 -0.00016 0.00020 -0.00014 0.00022 -0.00015 0.00021 0.00120 0.00127 0.00123 0.00083 0.00091 0.00086 0.00008 0.00002 0.00007 0.00016 0.00009 0.00014 -0.00001 -0.00001 0.00005 0.00005 0.00004 0.00004 -0.00017 -0.00012 -0.00017 -0.00013 0.00016 0.00005 0.00011 0.00000 -0.00007 -0.00010 0.00004 0.00001 -0.00008 0.00006 -0.00007 0.00007 0.00000 0.00004 0.00000 0.00001 0.00001 0.00007 0.00003 0.00003 0.00009 -0.00002 -0.00001 0.00000 0.00000 -0.00006 -0.00001 0.00000 -0.00005 -0.00004 -0.00001 0.00000 0.00002 -0.00001 -0.00004 0.00000 0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00005 -0.00004 -0.00002 -0.00006 -0.00005 -0.00006 0.00010 0.00003 -0.00002 0.00006 -0.00002 -0.00003 -0.00004 -0.00005 -0.00011 0.00001 0.00002 0.00004 0.00010 0.00002 -0.00004 0.00002 0.00005 0.00003 -0.00008 -0.00005 0.00001 -0.00002 0.00004 0.00002 0.00002 -0.00001 -0.00009 0.00011 0.00000 -0.00004 0.00005 0.00004 0.00003 -0.00002 0.00009 -0.00003 -0.00012 0.00000 -0.00004 0.00005 0.00002 0.00000 -0.00007 0.00001 0.00006 -0.00002 0.00002 0.00002 -0.00004 -0.00001 0.00002 0.00000 0.00002 -0.00002 -0.00001 -0.00004 0.00002 0.00003 0.00000 -0.00002 -0.00003 -0.00014 -0.00016 -0.00017 0.00008 0.00010 0.00001 -0.00004 -0.00008 0.00000 -0.00010 -0.00007 -0.00002 0.00019 0.00022 0.00028 0.00013 0.00008 -0.00018 -0.00024 -0.00019 -0.00027 0.00021 0.00013 -0.00018 -0.00027 -0.00021 -0.00040 -0.00048 -0.00043 -0.00019 -0.00033 0.00003 -0.00011 -0.00008 0.00005 -0.00007 -0.00006 0.00007 -0.00005 -0.00012 0.00002 -0.00010 -0.00006 0.00000 -0.00013 -0.00007 -0.00007 -0.00001 -0.00003 -0.00033 0.00007 -0.00023 -0.00041 -0.00033 -0.00050 -0.00042 0.00016 0.00042 0.00017 0.00043 0.00022 0.00048 0.00258 0.00274 0.00260 0.00231 0.00247 0.00233 0.00137 0.00134 0.00140 0.00151 0.00148 0.00154 -0.00073 -0.00075 -0.00071 -0.00073 -0.00069 -0.00072 -0.00019 -0.00010 -0.00017 -0.00007 0.00020 0.00002 0.00011 -0.00007 -0.00012 -0.00006 0.00006 0.00012 3.58379 3.58978 3.42650 3.38815 2.33971 2.65269 1.88245 2.39027 2.36356 2.78299 2.70105 2.67628 2.72313 2.62178 1.93584 2.98230 2.07853 2.96949 2.08661 2.60476 2.82687 2.88166 2.08799 2.09146 2.86421 2.92292 2.09207 2.09313 2.07513 2.84300 2.08647 2.09193 2.62839 2.72900 2.06708 2.61715 2.06443 2.05684 1.60791 1.58061 1.88491 1.65520 2.20732 2.34201 2.12002 2.09542 2.06649 1.91955 2.00841 1.90659 1.54453 2.00444 2.05558 2.09315 2.04369 1.88301 1.49146 1.94684 1.98509 2.32052 2.38484 1.57639 2.10295 1.96941 2.20865 2.06611 1.82470 1.87656 1.90364 1.91331 1.86913 2.14966 2.17779 1.95465 2.14399 2.11853 2.02022 1.92213 1.92220 1.97134 1.87002 1.90558 1.86916 2.12690 1.98114 2.17498 2.03940 1.84781 1.85291 1.95589 1.90826 1.84752 2.10553 1.92452 2.25307 1.99329 2.13676 2.15308 1.97763 2.15777 2.14778 1.94873 2.07841 2.25604 0.95769 2.66822 -1.25717 -0.78068 -2.90286 1.39763 3.12860 -0.00185 0.00091 -3.13967 -0.00569 3.11790 1.89834 -0.12977 -2.22597 -0.87340 -2.90150 1.28548 -2.95930 0.13028 -0.23511 2.85447 0.26044 -2.81473 -2.35488 0.85314 2.03245 -2.48694 -0.22130 -1.16374 0.60005 2.86569 -0.03399 3.13923 -3.12186 0.05136 0.24645 -1.82663 2.47123 2.19101 0.11793 -1.86739 -2.04200 2.16810 0.18278 0.84525 -2.24090 2.96467 -0.12148 -1.37142 1.82562 0.03919 -3.04828 3.10456 0.01709 -2.64958 0.47342 0.56326 -2.59692 0.36275 -2.82678 2.44430 -0.74523 -1.79746 1.29619 2.43947 -1.78502 0.30389 -0.65327 1.40543 -2.78884 2.90707 0.71552 -1.24306 -0.26565 -2.45720 1.86741 -1.50900 1.61913 0.62740 -2.52765 2.67017 -0.48488 0.00237 -3.12854 -3.12687 0.02540 -0.00175 -3.14051 3.12905 -0.00971 0.00024 3.14069 3.13902 -0.00372 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000005 0.006853 0.001095 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.670386e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 4 4 5 6 7 7 7 8 8 8 9 9 10 10 12 12 13 13 13 14 15 16 16 16 18 18 18 19 20 20 21 21 22 9 13 19 22 11 17 33 15 17 9 11 12 10 15 25 10 23 11 24 14 17 14 26 27 16 18 28 29 30 19 31 32 20 21 34 22 35 36 1.8965 1.8996 1.8133 1.7929 1.2381 1.4037 0.9961 1.2649 1.2507 1.4727 1.4293 1.4162 1.441 1.3874 1.0244 1.5782 1.0999 1.5714 1.1042 1.3784 1.4959 1.5249 1.1049 1.1068 1.5157 1.5467 1.1071 1.1076 1.0981 1.5044 1.1041 1.107 1.3909 1.4441 1.0939 1.3849 1.0924 1.0884 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A65 A66 9 19 17 9 9 11 10 10 15 1 1 1 7 7 10 8 8 8 9 9 11 3 3 7 7 7 14 1 1 1 14 14 26 12 12 13 5 5 8 14 14 14 28 28 29 4 4 6 15 15 15 19 19 31 2 2 18 19 19 21 20 20 22 2 2 21 1 2 4 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 13 22 33 11 12 12 15 25 25 7 10 23 10 23 23 9 11 24 11 24 24 7 10 10 14 17 17 14 26 27 26 27 27 13 16 16 8 18 18 28 29 30 29 30 30 6 12 12 19 31 32 31 32 32 18 20 20 21 34 34 22 35 35 21 36 36 92.1254 90.5615 108.0003 94.8384 126.4714 134.191 121.4712 120.0618 118.3959 109.9804 115.0749 109.2363 88.4962 114.8477 117.7784 119.9312 117.101 107.888 85.4532 111.5432 113.7312 132.9548 136.6435 90.3193 120.487 112.8368 126.5508 118.3824 104.5474 107.5206 109.0683 109.6236 107.0921 123.1672 124.783 111.9868 122.8419 121.3853 115.7472 110.1275 110.132 112.9505 107.1394 109.1835 107.1018 121.8627 113.5137 124.6148 116.8477 105.8716 106.1684 112.0636 109.3322 105.8566 120.6369 110.2654 129.0941 114.2078 122.4265 123.3628 113.3084 123.6321 123.0593 111.6568 119.083 129.2602 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 13 13 13 9 9 9 22 22 19 19 33 33 11 11 11 12 12 12 9 9 12 12 9 9 11 11 15 15 15 25 25 25 10 10 25 25 1 1 1 7 7 7 23 23 23 8 8 9 9 24 24 7 7 17 17 7 7 14 14 1 1 26 26 27 27 12 12 12 13 13 13 5 5 5 8 8 8 15 15 31 31 32 32 2 2 18 18 19 19 34 34 20 20 35 1 1 1 1 1 1 2 2 2 2 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 9 9 9 13 13 13 19 19 22 22 17 17 9 9 9 9 9 9 11 11 11 11 12 12 12 12 10 10 10 10 10 10 15 15 15 15 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 17 17 17 17 14 14 14 14 14 14 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 7 10 23 14 26 27 18 20 21 36 6 12 1 10 23 1 10 23 3 10 3 10 14 17 14 17 9 11 24 9 11 24 5 18 5 18 8 11 24 8 11 24 8 11 24 3 7 3 7 3 7 13 16 13 16 4 6 4 6 12 16 12 16 12 16 28 29 30 28 29 30 19 31 32 19 31 32 2 20 2 20 2 20 21 34 21 34 22 35 22 35 2 36 2 54.8718 152.8786 -72.029 -44.7222 -166.3122 80.0884 179.2511 -0.1118 0.0513 -179.8877 -0.3213 178.6421 108.7724 -7.4308 -127.5379 -50.0532 -166.2564 73.6365 -169.563 7.4604 -13.4605 163.5628 14.9332 -161.2564 -134.9366 48.8738 116.4614 -142.4759 -12.6677 -66.6546 34.4081 164.2163 -1.9369 179.8834 -178.8712 2.9491 14.1254 -104.661 141.5954 125.5391 6.7527 -106.9908 -116.9913 124.2222 10.4787 48.4325 -128.394 169.8704 -6.9561 -78.5727 104.6008 2.2467 -174.635 177.8743 0.9925 -151.7864 27.1437 32.3015 -148.7684 20.7746 -161.987 140.0387 -42.723 -102.9998 74.2386 139.6232 -102.4309 17.2627 -37.5621 80.3838 -159.9226 166.4845 40.9197 -71.302 -15.307 -140.8718 106.9065 -86.4177 92.8123 35.988 -144.7821 153.0293 -27.7407 0.1465 -179.2466 -179.1472 1.4597 -0.1118 -179.9391 179.2749 -0.5524 0.0208 179.9519 179.8492 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 324.29079999999976 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4.728736 8.237877 3.342403 1.403723 7.221293 1.250734 2.426512 5.577694 3.826854 4.438819 3.170354 1.495940 3.971316 2.567824 6.848711 3.134272 0.000000 4.995600 2.886448 5.425608 9.052866 2.455629 8.192635 5.791726 2.486306 4.936259 3.844603 4.983225 7.044073 6.859337 7.495937 1.546750 8.957822 8.039652 0.000000 5.039918 1.813261 5.289680 8.784158 3.756191 8.230702 5.908603 2.851339 5.288778 4.278297 5.051901 7.001294 6.837235 7.404866 2.599547 8.781938 7.951243 1.504447 0.000000 4.753921 2.640001 5.777892 8.724956 4.772361 8.531213 6.105607 3.474131 5.485613 4.819412 5.478789 6.999079 6.474958 7.171839 3.564105 8.432286 8.052769 2.614767 1.390890 0.000000 5.554919 2.639175 6.052697 8.813825 5.983505 8.853635 6.688291 4.446004 6.340002 5.684136 6.000541 7.416331 7.068664 7.599487 4.741308 8.734197 8.326664 3.843013 2.380609 1.444117 0.000000 6.327129 1.792896 5.805851 8.939724 6.096405 8.812916 6.936386 4.662866 6.772845 5.863415 6.009341 7.724974 7.810841 8.126163 4.904254 9.291072 8.436021 4.034566 2.562442 2.363526 1.384937 0.000000 2.486167 7.174429 4.222416 5.431667 4.183670 4.505707 2.177117 3.391813 1.099913 2.306165 2.996919 3.059843 2.981828 3.341675 4.174156 4.717097 4.238924 5.525947 6.090257 6.331963 7.294540 7.767880 0.000000 3.813140 5.520529 3.147545 6.279522 2.362942 4.795140 2.808680 2.067146 2.233746 1.104194 2.255040 4.210398 4.965860 5.054852 2.519994 6.536594 4.964261 4.049889 4.786464 5.533255 6.489387 6.577382 2.503494 0.000000 3.084572 3.292574 3.304115 6.526672 3.226874 5.950897 3.529125 1.024410 3.035096 2.145861 2.797389 4.633908 4.738501 5.124319 2.079924 6.553359 5.622205 2.594218 2.383922 2.735440 3.541611 3.823382 3.973620 2.990414 0.000000 2.425643 8.204644 5.821952 4.875892 7.234830 5.761524 3.866818 5.460594 3.704778 5.035665 4.964101 3.352381 1.104920 2.155731 6.592163 2.632165 4.665197 7.322280 7.131483 6.558808 7.023635 7.877807 4.031290 5.908822 5.217631 0.000000 2.469660 8.682085 5.834557 5.069968 6.679576 5.373833 3.476859 5.344573 3.053102 4.611547 4.771909 3.159973 1.106751 2.164237 6.337455 2.887507 4.504691 7.335304 7.500333 7.197721 7.925417 8.705138 2.888945 5.220579 5.440169 1.778925 0.000000 4.508811 10.202334 6.592345 3.916329 8.836895 5.136568 4.512553 7.208630 4.892759 6.336612 5.864873 3.369467 2.615052 2.162801 8.406658 1.107094 4.062510 9.407629 9.322944 8.926938 9.328078 9.996116 4.905268 7.010115 7.138247 2.616759 2.591259 0.000000 4.557624 9.459899 6.001900 3.128285 8.948082 4.912199 4.425241 6.994261 5.094657 6.288487 5.535300 3.173275 2.946152 2.163269 8.311007 1.107640 3.679654 9.162267 8.809102 8.320914 8.461266 9.043637 5.473892 7.135793 6.703652 2.673278 3.531423 1.781930 0.000000 5.124167 10.046364 5.808429 2.292603 8.959864 3.826260 4.142674 7.238483 5.030081 6.228911 5.352677 2.751651 3.468697 2.191120 8.527792 1.098094 2.771322 9.610264 9.457027 9.206871 9.469548 9.906890 5.195612 6.872408 7.163834 3.713032 3.751010 1.797334 1.774268 0.000000 6.024321 2.996921 5.947713 9.826717 2.616871 8.792476 6.563419 3.279915 5.766009 4.522877 5.627255 7.872714 7.865603 8.430129 2.132033 9.911708 8.766976 1.104101 2.174927 3.440390 4.508726 4.441888 6.294473 4.517350 3.499911 8.378045 8.313720 10.385769 10.148232 10.509499 0.000000 5.011064 3.773843 6.252470 9.596524 2.806991 8.825094 6.254468 3.083038 5.200791 4.368328 5.653738 7.462291 6.907634 7.744106 2.138105 9.178388 8.589903 1.107005 2.142775 2.794987 4.179883 4.655588 5.664293 4.564670 3.208041 7.307503 7.279886 9.510948 9.389685 9.913413 1.764202 0.000000 6.421301 9.502423 4.676002 0.996147 9.061334 2.374586 4.333001 7.316793 5.745317 6.283236 4.874692 3.272036 5.435426 3.924935 8.620099 3.781659 1.956264 9.715285 9.446920 9.463159 9.498811 9.509697 6.177317 6.826014 7.223225 5.870219 6.003141 4.757154 4.005381 3.022446 10.425912 10.324692 0.000000 4.350306 3.698025 6.256775 8.860459 4.895533 8.757332 6.158032 3.689342 5.355437 4.952971 5.762326 6.995311 6.081143 6.981972 3.769579 8.206460 8.190199 2.936435 2.182372 1.093859 2.240410 3.391659 6.100162 5.677601 3.054243 6.091687 6.712669 8.577037 8.109906 9.066065 3.878272 2.720812 9.671283 0.000000 5.832915 3.694496 6.708621 9.011862 6.916158 9.317747 7.176261 5.261809 6.866033 6.412876 6.640602 7.736585 7.187224 7.760982 5.667290 8.759847 8.669939 4.813544 3.406789 2.241978 1.092445 2.182236 7.822988 7.297349 4.309282 6.973041 8.073061 9.321294 8.365225 9.542186 5.533602 5.013619 9.726377 2.650749 0.000000 7.169274 2.509238 6.248587 9.240625 7.051894 9.220371 7.589732 5.573261 7.588581 6.678267 6.625903 8.279695 8.524932 8.715121 5.882076 9.794555 8.854590 5.063535 3.621616 3.420741 2.238450 1.088436 8.620385 7.402578 4.720728 8.545402 9.475246 10.562511 9.467690 10.354262 5.380846 5.724361 9.739917 4.407289 2.670678 0.000000 0.3971860 0.1265308 0.1255630 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= 255 255 255 255 255 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 14196 NPrTT= 71378 LenC2= 11902 LenP2D= 36441. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 1.56D-03 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 253 253 253 253 253 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1746.42591025993 -1746.12552395351 0.300386306422 -1746.77582229672 -0.650298343212 -1746.76464550687 0.011176789848 -1746.91822970737 -0.153584200503 -1746.99371486630 -0.075485158929 -1746.99533796526 -0.001623098960 -1746.99586356735 -0.000525602090 -1746.99596493998 -0.000101372629 -1746.99596876051 -0.000003820531 -1746.99619306494 -0.000224304427 -1746.99619314509 -0.000000080149 -1746.99619345824 -0.000000313151 -1746.99619383012 -0.000000371876 -1746.99619388864 -0.000000058524 -1746.99619389290 -0.000000004256 -1746.99619389324 -0.000000000345 -1746.99619389327 -0.000000000025 -1746.99619389327 0.000000000000 -1746.99619389 19 1.742471389086e+03 -8.319104338328e+03 2.727042919128e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353776. IVT= 231406 IEndB= 231406 NGot= 4160749568 MDV= 3548700473 LenX= 3548700473 LenY= 3548630336 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.45210972e-01 1.96922445e+00 -4.75886229e-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 16 16 8 8 8 8 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 0.038476669 0.011380069 0.000808010 -0.017926108 0.005835077 -0.052914675 -0.024697147 -0.040979177 -0.037971865 0.009940363 0.008061414 -0.029758248 0.003537247 -0.013228355 0.044953313 -0.050820017 -0.020011663 0.012915470 -0.022504733 0.017355352 0.019130132 -0.006131065 -0.004774046 0.011027781 0.007533882 -0.004411176 0.002364500 0.018789519 -0.024862718 0.000413446 0.038546681 0.002431295 0.008492145 -0.011666699 0.021997192 -0.001923571 -0.020236728 -0.000534449 0.001009661 0.003618120 0.021600577 0.008256779 -0.011275019 0.002556950 -0.032247399 0.000231283 -0.008792617 -0.005017666 0.024150723 0.007174246 0.008360848 0.003672283 -0.000440952 -0.002158641 -0.007929738 -0.048499754 0.011591853 0.009024088 0.006144847 0.015703044 0.003943653 0.007088060 0.005157383 0.014512895 0.036495472 0.007299892 -0.000044171 0.004504722 0.004635421 0.010298219 -0.000177045 0.002278378 -0.003810024 0.002155283 -0.002486271 0.000329329 0.004961559 -0.002008500 -0.000950086 0.002911249 0.007245193 -0.001603913 0.004578881 0.006061636 0.001904450 0.007005725 -0.003011745 -0.005430043 -0.002965789 -0.002184214 0.000050073 0.001181267 -0.006875433 0.002030183 -0.003848884 0.002786935 -0.009016782 -0.006089918 -0.008496489 -0.000247023 -0.004155356 0.004714652 0.002990991 0.004063709 0.004035873 0.000708643 0.004288954 -0.002187626 0.052914675 0.016063346 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1747.04391244086 -1747.04404082034 -0.000128379482 -1747.04403836798 0.000002452362 -1747.04404193663 -0.000003568646 -1747.04412744702 -0.000085510394 -1747.04412756596 -0.000000118945 -1747.04412757658 -0.000000010621 -1747.04412803881 -0.000000462228 -1747.04412808715 -0.000000048336 -1747.04412809004 -0.000000002888 -1747.04412809014 -0.000000000102 -1747.04412809011 0.000000000031 -1747.04412809022 -0.000000000112 -1747.04412809 13 1.740583190983e+03 -8.211009445744e+03 2.674302084847e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353776. IVT= 231406 IEndB= 231406 NGot= 4160749568 MDV= 3548700473 LenX= 3548700473 LenY= 3548630336 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= 34980 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.124604 -88.100595 -18.822592 -18.776393 -18.769102 -18.744853 -14.062323 -14.042458 -10.052151 -10.022224 -10.014142 -9.989698 -9.979673 -9.972746 -9.960089 -9.958545 -9.950851 -9.937594 -9.932051 -9.921737 -9.921016 -9.914153 -7.726217 -7.701418 -5.748036 -5.743218 -5.738023 -5.724306 -5.721019 -5.709922 -1.028630 -0.981938 -0.960082 -0.947604 -0.920666 -0.861373 -0.815917 -0.788010 -0.751168 -0.723022 -0.696970 -0.680684 -0.659487 -0.641302 -0.629484 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0.62162 0.79803 0.96691 0.84247 0.01353 0.15063 0.06298 1.17463 0.81395 0.79287 0.27932 0.80913 0.76892 0.87792 0.15744 0.15305 0.07562 1.17430 0.81407 0.75423 0.36471 0.82774 0.86332 0.90726 0.05774 -0.00025 0.04830 1.17431 0.81414 0.71007 0.86212 0.81096 0.92437 0.91593 0.13010 0.24101 0.21197 1.17445 0.81403 0.75540 0.38390 0.84396 0.83896 0.85571 -0.06241 0.03885 0.01129 1.17458 0.81413 0.79506 0.25755 0.89686 0.82706 0.74418 0.04902 0.06622 0.13687 1.17419 0.81429 0.72415 0.73980 0.89817 0.89828 0.93748 0.18673 0.20712 0.19081 1.17461 0.81384 0.80372 0.25221 0.79746 0.81517 0.83428 0.17820 0.06776 0.15430 1.17420 0.81415 0.72047 0.71362 0.87682 0.91171 0.91670 0.11245 0.17645 0.17281 1.17444 0.81399 0.74326 0.57275 0.83496 0.92485 0.80447 0.31831 -0.02242 -0.05267 1.17439 0.81417 0.75213 0.50002 0.79494 0.89114 0.92978 0.24336 0.00550 0.16853 1.17441 0.81426 0.75899 0.44897 0.79060 0.93805 0.88159 0.23287 0.13102 -0.04441 1.17444 0.81421 0.75700 0.63895 0.82434 0.80538 0.96327 0.30273 0.05293 0.17187 0.51229 0.16261 0.50230 0.18685 0.48377 0.15737 0.50521 0.22027 0.50465 0.21190 0.50835 0.27142 0.50412 0.24818 0.50673 0.22786 0.50398 0.23455 0.50347 0.23524 0.47096 0.14066 0.51079 0.22610 0.51077 0.24157 0.50666 0.22649 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 S S O O O O 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 0.205547 0.262378 -0.148568 -0.423784 -0.265665 -0.211224 -0.174607 -0.369318 -0.478371 -0.177037 0.097148 0.188589 -0.794984 0.345868 0.238484 -0.771028 0.108455 -0.589397 -0.111939 -0.273959 -0.126355 -0.505119 0.325098 0.310848 0.358865 0.274521 0.283455 0.220235 0.247699 0.265408 0.261468 0.261291 0.388380 0.263105 0.247663 0.266848 0.00000 -5.91496856e-01 2.54206672e+00 1.02513744e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5034 6.4613 2.6056 7.1273 -124.8762 -146.9629 -141.8975 -4.6486 -7.8505 -0.6225 13.0360 -9.0507 -3.9853 -4.6486 -7.8505 -0.6225 -194.6099 46.5998 37.1755 -54.1375 63.2181 0.6859 -51.9506 30.2320 10.6263 8.7891 -8304.3431 -2008.1331 -1736.0183 340.5094 527.2121 680.5199 43.2839 314.3138 -119.8532 -1685.8658 -1461.5204 -638.1398 -119.7940 4.6308 182.1930 0 -1747.0441281 5.128E-9 1.142E-5 9.6919824,-6.7289943,-2.962988,-3.4561442,-5.8366545,-0.46283 C01 [X(C14H14N2O4S2)] -0.5914969 2.5420667 1.0251374 @ 0.000001535 -0.000017935 -0.000009393 -0.000010866 -0.000018931 0.000015018 0.000001510 -0.000005870 0.000000035 -0.000007309 0.000015090 0.000005350 -0.000000453 -0.000003442 0.000010690 -0.000007486 -0.000006815 0.000002830 -0.000014990 -0.000007968 -0.000008477 0.000043311 0.000016149 0.000006319 0.000031430 0.000034415 0.000022595 -0.000051432 -0.000026186 -0.000003459 0.000013598 0.000003672 0.000009330 -0.000004307 0.000011628 -0.000004735 -0.000018079 0.000007628 -0.000002060 0.000002179 0.000000397 0.000016935 -0.000000454 0.000008406 -0.000006457 0.000011331 0.000004049 -0.000000721 0.000015238 -0.000005572 0.000009867 -0.000000384 0.000006924 -0.000001132 -0.000001478 0.000001129 -0.000013643 -0.000004990 -0.000010547 0.000003822 0.000012869 -0.000011139 -0.000007859 -0.000001666 0.000020236 -0.000008064 -0.000001145 -0.000002285 -0.000000905 0.000006616 0.000002399 0.000005379 -0.000006811 -0.000004552 -0.000005068 0.000002211 0.000001502 -0.000001628 0.000005742 0.000001856 -0.000000593 0.000003466 0.000005736 -0.000007010 -0.000003626 -0.000000474 -0.000011972 -0.000006687 -0.000001822 -0.000000415 0.000001791 -0.000004990 0.000004947 -0.000005130 0.000000166 -0.000000294 -0.000000505 -0.000005875 -0.000000784 -0.000000950 0.000002613 -0.000007102 -0.000002183 -0.000002022 -0.000006793 -0.000001899 -0.000007570 -0.000004551 324.29079999999976 AuxInfo=1/0/N:16,21,20,22,18,13,14,19,15,10,12,11,9,17,8,7,5,3,4,6,2,1/CRV:2.3,3.3,4.3,7.3,8.3,9.3,11.3,12.3,14.3,17.1,18.1,20.1/rA:36SSO1OO1O1NNCCC3C3CC3C3CC3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s1s7;s8s9;s3s7s10;s7;s1;s12s13;s5s8;s14;s4s6s12;s15;s2s18;s19;s20;s2s21;s9;s10;s8;s13;s13;s16;s16;s16;s18;s18;s4;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000094457 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C14H14N2O4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 324.29079999999976 0 1 AuxInfo=1/0/N:16,21,20,22,18,13,14,19,15,10,12,11,9,17,8,7,5,3,4,6,2,1/CRV:2.3,3.3,4.3,7.3,8.3,9.3,11.3,12.3,14.3,17.1,18.1,20.1/rA:36SSO1OO1O1NNCCC3C3CC3C3CC3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s1s7;s8s9;s3s7s10;s7;s1;s12s13;s5s8;s14;s4s6s12;s15;s2s18;s19;s20;s2s21;s9;s10;s8;s13;s13;s16;s16;s16;s18;s18;s4;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10748.inp" -scrdir="/scratch/" chk=000094457-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000094457 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 32 32 16 16 16 16 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 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 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 (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| 0.000189 0.000053 0.074254 0.022393 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.120478e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2049.0800447024 264 608 264 88 88 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 36 36 36 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 0 324.29079999999976 AuxInfo=1/0/N:16,21,20,22,18,13,14,19,15,10,12,11,9,17,8,7,5,3,4,6,2,1/CRV:2.3,3.3,4.3,7.3,8.3,9.3,11.3,12.3,14.3,17.1,18.1,20.1/rA:36SSO1OO1O1NNCCC3C3CC3C3CC3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s1s7;s8s9;s3s7s10;s7;s1;s12s13;s5s8;s14;s4s6s12;s15;s2s18;s19;s20;s2s21;s9;s10;s8;s13;s13;s16;s16;s16;s18;s18;s4;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.269713 0.000000 4.494350 5.217030 0.000000 5.496432 8.982910 4.320055 0.000000 4.834942 4.761508 4.925571 8.468214 0.000000 5.477340 8.391352 3.212902 2.321288 7.121633 0.000000 2.770214 6.528675 2.446973 3.620834 4.926980 2.822755 0.000000 3.156769 3.814742 3.272014 6.648647 2.329846 5.755266 3.311299 0.000000 1.896498 6.272280 3.366974 4.971055 3.974267 4.199781 1.472659 2.614644 0.000000 2.936694 5.053904 2.613726 5.648086 2.830805 4.514250 2.130103 1.440973 1.578164 0.000000 3.444152 5.403949 1.238119 4.329871 4.244308 3.218932 1.429320 2.570772 2.136998 1.571417 0.000000 3.262459 7.568441 3.269746 2.425666 6.321207 2.434720 1.416212 4.598144 2.579501 3.527489 2.621181 0.000000 1.899600 7.900405 5.103128 4.459991 6.463623 4.952885 2.932095 4.807917 2.733570 4.174246 4.139264 2.554449 0.000000 2.947519 8.176560 4.474853 2.958002 6.947724 3.660517 2.426176 5.187590 3.006747 4.296152 3.723490 1.378379 1.524931 0.000000 4.189201 3.721258 4.395176 7.980511 1.264869 6.908064 4.545194 1.387397 3.664927 2.467532 3.779403 5.886713 5.942216 6.454123 0.000000 4.267079 9.503574 5.708028 2.888239 8.459217 4.294735 3.851594 6.682678 4.504404 5.803107 5.113940 2.565298 2.520575 1.515661 7.959655 0.000000 4.728736 8.237877 3.342403 1.403724 7.221294 1.250734 2.426512 5.577695 3.826854 4.438819 3.170354 1.495941 3.971316 2.567824 6.848711 3.134272 0.000000 4.995600 2.886448 5.425608 9.052866 2.455629 8.192635 5.791726 2.486306 4.936260 3.844604 4.983225 7.044073 6.859337 7.495937 1.546750 8.957822 8.039652 0.000000 5.039918 1.813261 5.289679 8.784158 3.756190 8.230701 5.908602 2.851338 5.288779 4.278297 5.051902 7.001293 6.837236 7.404866 2.599546 8.781938 7.951243 1.504446 0.000000 4.753921 2.640002 5.777892 8.724956 4.772361 8.531213 6.105607 3.474131 5.485613 4.819413 5.478790 6.999079 6.474959 7.171840 3.564105 8.432286 8.052769 2.614766 1.390891 0.000000 5.554918 2.639175 6.052696 8.813824 5.983504 8.853634 6.688291 4.446003 6.340002 5.684136 6.000541 7.416330 7.068664 7.599488 4.741308 8.734196 8.326663 3.843012 2.380609 1.444118 0.000000 6.327128 1.792896 5.805851 8.939724 6.096404 8.812915 6.936385 4.662864 6.772845 5.863415 6.009341 7.724974 7.810841 8.126163 4.904253 9.291071 8.436021 4.034565 2.562442 2.363526 1.384936 0.000000 2.486167 7.174429 4.222416 5.431667 4.183670 4.505706 2.177116 3.391814 1.099913 2.306165 2.996919 3.059842 2.981829 3.341675 4.174157 4.717096 4.238924 5.525947 6.090257 6.331963 7.294539 7.767880 0.000000 3.813140 5.520529 3.147545 6.279522 2.362942 4.795139 2.808680 2.067146 2.233746 1.104194 2.255040 4.210398 4.965861 5.054852 2.519994 6.536594 4.964261 4.049890 4.786463 5.533256 6.489386 6.577382 2.503494 0.000000 3.084572 3.292574 3.304115 6.526673 3.226874 5.950897 3.529125 1.024410 3.035097 2.145862 2.797390 4.633908 4.738502 5.124320 2.079924 6.553359 5.622206 2.594218 2.383921 2.735440 3.541610 3.823381 3.973621 2.990415 0.000000 2.425642 8.204644 5.821953 4.875893 7.234831 5.761524 3.866819 5.460595 3.704778 5.035665 4.964101 3.352382 1.104920 2.155731 6.592164 2.632165 4.665197 7.322280 7.131483 6.558808 7.023635 7.877807 4.031290 5.908823 5.217632 0.000000 2.469661 8.682085 5.834557 5.069967 6.679576 5.373832 3.476860 5.344574 3.053102 4.611548 4.771909 3.159973 1.106752 2.164237 6.337456 2.887506 4.504691 7.335304 7.500333 7.197721 7.925417 8.705138 2.888946 5.220579 5.440170 1.778925 0.000000 4.508811 10.202334 6.592345 3.916329 8.836895 5.136568 4.512553 7.208631 4.892759 6.336612 5.864873 3.369467 2.615051 2.162800 8.406659 1.107094 4.062510 9.407628 9.322944 8.926938 9.328078 9.996115 4.905268 7.010115 7.138248 2.616759 2.591259 0.000000 4.557624 9.459899 6.001901 3.128285 8.948082 4.912199 4.425242 6.994261 5.094657 6.288487 5.535300 3.173275 2.946152 2.163269 8.311008 1.107640 3.679654 9.162267 8.809102 8.320914 8.461266 9.043636 5.473892 7.135793 6.703653 2.673278 3.531422 1.781930 0.000000 5.124166 10.046364 5.808429 2.292603 8.959864 3.826260 4.142674 7.238483 5.030081 6.228911 5.352677 2.751651 3.468697 2.191120 8.527792 1.098094 2.771323 9.610264 9.457027 9.206871 9.469548 9.906889 5.195612 6.872409 7.163834 3.713032 3.751010 1.797334 1.774268 0.000000 6.024321 2.996920 5.947713 9.826717 2.616871 8.792476 6.563418 3.279915 5.766009 4.522878 5.627255 7.872714 7.865603 8.430130 2.132033 9.911708 8.766976 1.104101 2.174926 3.440390 4.508726 4.441887 6.294473 4.517351 3.499910 8.378045 8.313721 10.385769 10.148232 10.509499 0.000000 5.011064 3.773843 6.252469 9.596524 2.806990 8.825094 6.254468 3.083037 5.200791 4.368329 5.653738 7.462290 6.907634 7.744106 2.138105 9.178387 8.589903 1.107005 2.142775 2.794987 4.179883 4.655587 5.664293 4.564670 3.208040 7.307503 7.279886 9.510948 9.389684 9.913413 1.764202 0.000000 6.421301 9.502423 4.676003 0.996147 9.061335 2.374587 4.333002 7.316794 5.745318 6.283236 4.874693 3.272036 5.435427 3.924936 8.620099 3.781659 1.956264 9.715285 9.446920 9.463160 9.498811 9.509696 6.177318 6.826014 7.223226 5.870219 6.003141 4.757154 4.005381 3.022447 10.425913 10.324692 0.000000 4.350306 3.698025 6.256774 8.860458 4.895533 8.757332 6.158031 3.689342 5.355437 4.952971 5.762326 6.995311 6.081143 6.981972 3.769579 8.206460 8.190198 2.936435 2.182372 1.093859 2.240409 3.391658 6.100163 5.677601 3.054243 6.091687 6.712669 8.577037 8.109906 9.066064 3.878272 2.720812 9.671283 0.000000 5.832916 3.694496 6.708621 9.011862 6.916157 9.317746 7.176261 5.261809 6.866034 6.412876 6.640602 7.736585 7.187224 7.760983 5.667290 8.759847 8.669939 4.813543 3.406789 2.241978 1.092445 2.182236 7.822988 7.297349 4.309281 6.973040 8.073061 9.321294 8.365225 9.542186 5.533601 5.013618 9.726377 2.650749 0.000000 7.169274 2.509239 6.248587 9.240625 7.051894 9.220371 7.589732 5.573261 7.588581 6.678267 6.625903 8.279695 8.524932 8.715121 5.882076 9.794555 8.854590 5.063535 3.621616 3.420741 2.238450 1.088437 8.620385 7.402578 4.720727 8.545402 9.475246 10.562510 9.467690 10.354262 5.380846 5.724361 9.739917 4.407288 2.670678 0.000000 C14H14N2O4S2 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 0 324.29079999999976 AuxInfo=1/0/N:16,21,20,22,18,13,14,19,15,10,12,11,9,17,8,7,5,3,4,6,2,1/CRV:2.3,3.3,4.3,7.3,8.3,9.3,11.3,12.3,14.3,17.1,18.1,20.1/rA:36SSO1OO1O1NNCCC3C3CC3C3CC3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s1s7;s8s9;s3s7s10;s7;s1;s12s13;s5s8;s14;s4s6s12;s15;s2s18;s19;s20;s2s21;s9;s10;s8;s13;s13;s16;s16;s16;s18;s18;s4;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3971861 0.1265308 0.1255630 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= 14196 NPrTT= 71378 LenC2= 11902 LenP2D= 36441. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 1.56D-03 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 253 253 253 253 253 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1746.49784755290 -1746.10952793005 0.388319622848 -1746.79468191816 -0.685153988104 -1746.86845802492 -0.073776106764 -1747.02585132899 -0.157393304070 -1747.03857323996 -0.012721910966 -1747.04337065515 -0.004797415196 -1747.04386543076 -0.000494775606 -1747.04396334411 -0.000097913355 -1747.04396942165 -0.000006077534 -1747.04409768933 -0.000128267688 -1747.04409757244 0.000000116898 -1747.04409809877 -0.000000526330 -1747.04409845696 -0.000000358198 -1747.04409852277 -0.000000065810 -1747.04409852891 -0.000000006135 -1747.04409852921 -0.000000000304 -1747.04409852931 -0.000000000096 -1747.04409852937 -0.000000000060 -1747.04409853 19 1.740583488597e+03 -8.211010348441e+03 2.674302716613e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=621353680. IVT= 231310 IEndB= 231310 NGot= 939524096 MDV= 327475097 LenX= 327475097 LenY= 327404960 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= 34980 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523468 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=621133271. 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.55D-14 1.00D-09 XBig12= 4.45D+02 9.50D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.55D-14 1.00D-09 XBig12= 1.85D+02 2.46D+00. 108 vectors produced by pass 2 Test12= 1.55D-14 1.00D-09 XBig12= 1.05D+00 8.93D-02. 108 vectors produced by pass 3 Test12= 1.55D-14 1.00D-09 XBig12= 7.08D-04 1.90D-03. 95 vectors produced by pass 4 Test12= 1.55D-14 1.00D-09 XBig12= 1.51D-07 2.71D-05. 16 vectors produced by pass 5 Test12= 1.55D-14 1.00D-09 XBig12= 1.49D-11 3.03D-07. 3 vectors produced by pass 6 Test12= 1.55D-14 1.00D-09 XBig12= 2.65D-15 6.02D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 546 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 206.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 217.669 -10.862 203.637 -22.981 13.521 199.049 318.822 -50.124 455.351 -56.957 62.022 431.318 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3352.700S 2017-06-21T08:15:01.000+02:00 -88.12459 -88.10057 -18.82259 -18.77640 -18.76912 -18.74484 -14.06231 -14.04244 -10.05215 -10.02223 -10.01413 -9.98970 -9.97965 -9.97275 -9.96008 -9.95855 -9.95085 -9.93759 -9.93205 -9.92173 -9.92102 -9.91416 -7.72621 -7.70139 -5.74803 -5.74321 -5.73801 -5.72428 -5.72099 -5.70990 -1.02863 -0.98194 -0.96007 -0.94760 -0.92067 -0.86136 -0.81591 -0.78801 -0.75117 -0.72302 -0.69697 -0.68068 -0.65948 -0.64130 -0.62949 -0.60818 -0.58068 -0.55892 -0.54633 -0.51896 -0.50903 -0.50249 -0.47404 -0.46891 -0.45437 -0.44744 -0.43706 -0.42992 -0.42316 -0.41599 -0.41268 -0.40694 -0.39760 -0.38866 -0.38181 -0.37537 -0.37107 -0.36876 -0.36647 -0.36084 -0.35303 -0.34685 -0.34262 -0.34024 -0.33671 -0.32157 -0.31319 -0.30941 -0.28893 -0.27972 -0.24860 -0.24459 -0.23716 -0.23111 -0.22663 -0.21896 -0.21121 -0.20605 -0.10003 -0.06204 -0.05424 -0.03753 -0.02269 -0.00842 -0.00734 0.00987 0.01453 0.03106 0.04132 0.06056 0.06928 0.08042 0.08560 0.09748 0.10125 0.10626 0.11186 0.11523 0.12603 0.12943 0.13669 0.13871 0.13993 0.15049 0.15643 0.16166 0.16377 0.17540 0.18047 0.18930 0.19680 0.19925 0.20638 0.21814 0.22995 0.23287 0.23767 0.24406 0.25246 0.25471 0.26866 0.27264 0.27536 0.28091 0.29016 0.29240 0.29999 0.30414 0.31415 0.31635 0.32781 0.33028 0.33520 0.33943 0.34328 0.35464 0.36057 0.36765 0.37086 0.38263 0.38353 0.39238 0.40157 0.41091 0.41160 0.42150 0.42850 0.43110 0.43248 0.45139 0.46305 0.46986 0.47982 0.49029 0.49582 0.50485 0.50877 0.52206 0.52939 0.53319 0.54754 0.55614 0.56759 0.58472 0.59157 0.60440 0.60648 0.60849 0.61870 0.63515 0.64832 0.66001 0.66917 0.68708 0.69395 0.69973 0.72409 0.73184 0.75525 0.77682 0.79751 0.80407 0.80903 0.82491 0.83442 0.84162 0.84869 0.85485 0.85888 0.87469 0.88587 0.89983 0.90517 0.91195 0.94218 0.95486 0.95740 0.98345 0.98848 1.00601 1.03269 1.04866 1.05316 1.07090 1.08691 1.09729 1.11365 1.12222 1.12901 1.14352 1.15833 1.19061 1.22024 1.22863 1.25513 1.31291 1.35586 1.37928 1.43030 1.52503 1.58401 1.65970 1.67273 1.72672 5.08571 5.10753 5.13022 5.15303 5.22213 5.24796 7.38819 7.40929 22.30941 22.33120 22.42464 22.44472 22.48200 22.50359 22.51453 22.57697 22.59069 22.60448 22.61673 22.64550 22.70542 22.71275 31.48016 31.50210 41.44055 41.52203 41.53862 41.54364 191.62854 191.66683 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 S S O O O O 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 0.205360 0.262349 -0.148535 -0.423796 -0.265714 -0.211237 -0.174808 -0.369399 -0.478443 -0.176934 0.097088 0.189068 -0.794779 0.345610 0.238657 -0.771031 0.108481 -0.589532 -0.111947 -0.273909 -0.126479 -0.505071 0.325140 0.310839 0.358855 0.274514 0.283433 0.220240 0.247703 0.265402 0.261517 0.261340 0.388371 0.263090 0.247715 0.266843 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 S S O O O O N N C C C C C C C C C C C C C C 0.205360 0.262349 -0.148535 -0.035426 -0.265714 -0.211237 -0.174808 -0.010543 -0.153303 0.133905 0.097088 0.189068 -0.236832 0.345610 0.238657 -0.037686 0.108481 -0.066676 -0.111947 -0.010819 0.121236 -0.238228 0.00000 1.11368282e+00 -1.59147439e+00 -2.02299226e+00 2.17669255e+02 -1.08619722e+01 2.03636834e+02 -2.29810744e+01 1.35209164e+01 1.99048652e+02 -5.4912 -2.4768 -0.0013 0.0009 0.0011 5.1397 15.4930 23.3926 27.0935 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.9649 23.3378 27.0823 45.7346 49.7691 59.0326 71.0082 73.0997 104.7582 113.0674 130.1076 144.6978 174.2699 199.7713 239.2869 248.1810 280.8205 282.2979 299.1969 324.9489 346.1154 374.3590 388.1185 430.1803 459.1123 478.7722 494.0851 536.8718 540.1229 549.9676 569.3316 590.6081 606.3806 621.3392 635.0087 647.1164 664.4149 683.7380 702.4647 705.6452 722.1973 726.8516 741.3540 787.3270 822.1750 837.9085 844.2599 875.9685 907.5521 916.8647 919.5089 939.0510 960.5027 993.7104 1023.7278 1027.2379 1040.1813 1080.0154 1095.7518 1104.8603 1127.0670 1155.5377 1167.3244 1180.1895 1198.0229 1200.1141 1221.4071 1226.2577 1243.0322 1247.9337 1260.9732 1290.0496 1301.0420 1328.3898 1343.0460 1380.2999 1400.9593 1419.1368 1436.3829 1460.5775 1461.6827 1476.3591 1483.7148 1550.2107 1620.3408 1625.5346 1646.9023 1737.8398 2974.4924 2995.0249 3006.4905 3044.2741 3048.7796 3061.2073 3069.5682 3079.3515 3134.4223 3163.0589 3185.7695 3239.5662 3505.8856 3511.4205 6.1223 8.4273 6.2532 9.1084 6.9912 4.8139 6.0366 7.1699 1.6929 5.5461 3.0886 4.7239 3.5165 7.5273 5.2822 6.3845 3.0438 4.2846 4.0538 6.2281 3.4967 6.8875 6.5823 4.3734 5.8735 4.9472 5.7294 2.8921 4.0464 3.6142 3.6352 7.1999 4.6139 1.6328 1.2812 3.8142 4.6927 6.1129 1.2830 4.6460 4.9019 6.5797 5.5109 8.1189 3.9739 1.3944 1.7175 5.1494 1.5207 2.1806 3.1078 3.3696 4.1556 3.7757 1.4755 2.8803 1.6921 1.2313 3.1506 1.9142 1.6933 1.8271 2.8259 1.2165 1.7269 1.5488 1.5650 2.0376 1.2916 1.5561 1.5625 1.4568 2.2158 1.8588 2.2077 4.8054 1.2248 1.0963 1.0949 1.0751 1.0716 6.8506 1.9594 5.9151 7.9982 7.8241 8.1080 12.7952 1.0406 1.0605 1.0628 1.0971 1.0838 1.1004 1.0975 1.0898 1.0950 1.0917 1.0961 1.1004 1.0778 1.0639 0.0008 0.0027 0.0027 0.0112 0.0102 0.0099 0.0179 0.0226 0.0109 0.0418 0.0308 0.0583 0.0629 0.1770 0.1782 0.2317 0.1414 0.2012 0.2138 0.3875 0.2468 0.5687 0.5842 0.4768 0.7294 0.6681 0.8241 0.4911 0.6955 0.6441 0.6942 1.4797 0.9996 0.3714 0.3044 0.9411 1.2205 1.6838 0.3730 1.3630 1.5063 2.0481 1.7845 2.9652 1.5827 0.5768 0.7213 2.3280 0.7380 1.0800 1.5481 1.7507 2.2588 2.1967 0.9111 1.7907 1.0787 0.8462 2.2288 1.3767 1.2673 1.4374 2.2688 0.9983 1.4604 1.3143 1.3756 1.8053 1.1758 1.4278 1.4638 1.4285 2.2098 1.9325 2.3462 5.3942 1.4164 1.3008 1.3310 1.3513 1.3489 8.7975 2.5414 8.3751 12.3724 12.1809 12.9568 22.7675 5.4244 5.6047 5.6602 5.9904 5.9352 6.0753 6.0927 6.0883 6.3382 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