Gaussian 09 GINC-KIMIK2023 CBGUSER 000285618 EM64L-G09RevD.01 28-Mar-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 328.2794999999998 0 1 AuxInfo=1/0/N:21,22,19,20,16,17,11,12,18,13,10,14,15,8,9,3,7,6,4,5,2,1/E:(3,4)(5,6)(19,20)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,12.3,13.3,17.1,18.1,19.1,20.1/rA:40SSOO1O1O1O1NNCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;;;;s1;s8;s10;s2s11;s1;s3s7s10;s6s8s9;s13;s13;;s16s18;s17s18;s18;s2;s10;s11;s11;s12;s12;s8;s9;s16;s17;s19;s20;s21;s21;s21;s22;s22;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24763.inp" -scrdir="/scratch/" chk=000285618.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000285618 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 1 2 2 3 3 6 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 16 16 17 17 18 18 18 19 20 21 21 21 22 22 22 4 5 9 13 12 22 14 40 15 14 10 15 28 15 29 11 14 23 12 24 25 26 27 16 17 19 30 20 31 19 20 21 32 33 34 35 36 37 38 39 1.4362 1.4503 1.7644 1.704 1.8235 1.8053 1.3784 0.9961 1.2245 1.2037 1.4732 1.4083 1.0167 1.4047 1.0285 1.5425 1.5318 1.1377 1.5206 1.1146 1.1142 1.1083 1.1048 1.4018 1.4039 1.3952 1.1004 1.3912 1.0973 1.4042 1.409 1.4909 1.0891 1.0883 1.0996 1.102 1.0991 1.0994 1.0947 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A67 A68 4 4 4 5 5 9 12 14 10 10 15 1 1 15 8 8 8 11 11 14 10 10 10 12 12 24 2 2 2 11 11 26 1 1 16 3 3 7 6 6 8 13 13 19 13 13 20 19 19 20 16 16 18 17 17 18 18 18 18 34 34 35 2 2 2 37 37 38 1 1 1 1 1 1 2 3 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 21 21 21 22 22 22 22 22 22 5 9 13 9 13 13 22 40 15 28 28 15 29 29 11 14 23 14 23 23 12 24 25 24 25 25 11 26 27 26 27 27 16 17 17 7 10 10 8 9 9 19 30 30 20 31 31 20 21 21 18 32 32 18 33 33 34 35 36 35 36 36 37 38 39 38 39 39 119.9083 107.3163 112.1215 99.6465 110.4135 105.6891 102.1902 112.526 119.2456 116.7321 122.9809 122.704 117.6415 119.5355 113.7033 108.7268 108.5366 110.1511 108.3025 107.2096 113.7405 108.1998 108.2775 110.0616 111.041 105.1207 106.1158 110.1013 110.06 111.9012 111.5744 107.1177 120.7895 119.5763 119.6251 120.1473 111.4151 128.4321 121.8601 121.3886 116.7041 120.2067 120.083 119.706 120.3839 119.8289 119.7862 119.5232 120.3194 120.153 120.2064 119.5999 120.1928 120.0542 119.979 119.9667 112.5239 110.6348 112.6802 106.8429 106.8805 106.9266 107.5579 112.1245 112.0377 107.9776 107.9199 109.047 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 5 13 13 4 4 5 5 9 9 22 22 22 12 12 12 40 40 15 15 15 28 28 28 10 10 28 28 1 1 29 29 8 8 8 14 14 14 23 23 23 8 8 11 11 23 23 10 10 10 24 24 24 25 25 25 1 1 17 17 1 1 16 16 13 13 30 30 13 13 31 31 20 20 21 21 19 19 21 21 19 19 19 20 20 20 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 9 9 9 9 9 9 13 13 13 13 13 13 12 12 12 22 22 22 14 14 10 10 10 10 10 10 15 15 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 21 21 21 21 21 21 15 29 15 29 15 29 16 17 16 17 16 17 11 26 27 37 38 39 7 10 11 14 23 11 14 23 6 9 6 9 6 8 6 8 12 24 25 12 24 25 12 24 25 3 7 3 7 3 7 2 26 27 2 26 27 2 26 27 19 30 19 30 20 31 20 31 18 32 18 32 18 33 18 33 16 32 16 32 17 33 17 33 34 35 36 34 35 36 60.6533 -115.3567 -173.7011 10.2888 -59.1674 124.8225 -35.9349 142.9617 -172.4523 6.4443 80.6747 -100.4287 -173.6441 65.0779 -52.7819 -178.6656 -60.1045 62.8943 1.5842 -179.2023 -101.6717 135.2282 18.9218 67.0097 -56.0904 -172.3967 -4.4648 178.0044 -172.4033 10.0659 8.9325 -173.5242 -175.1301 2.4132 -55.83 66.7909 -179.7703 66.4873 -170.8918 -57.4529 -176.5551 -53.9342 59.5047 43.0424 -137.8258 -82.1659 96.9659 160.1984 -20.6698 -167.4677 -47.3536 72.6527 70.9408 -168.9451 -48.9389 -45.0371 75.077 -164.9168 178.8718 -1.8777 -0.0242 179.2262 -178.9317 0.7132 -0.0221 179.6227 0.1541 179.8284 -179.0991 0.5751 -0.0613 179.8522 -179.7062 0.2072 -0.236 -179.9083 -179.475 0.8527 0.1895 -179.7239 179.4299 -0.4836 -30.6054 88.8235 -151.5365 150.1603 -90.4107 29.2292 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 206 240 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= 15576 NPrTT= 77542 LenC2= 12380 LenP2D= 37289. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 7.28D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00011 0.00156 0.00206 0.00261 0.00320 0.00344 0.00351 0.00453 0.00621 0.00914 0.01092 0.01302 0.01645 0.01737 0.01971 0.01989 0.02047 0.02077 0.02093 0.02118 0.02136 0.02162 0.02214 0.03652 0.04071 0.04711 0.04964 0.05059 0.05198 0.05552 0.05663 0.06632 0.07026 0.07312 0.08463 0.09508 0.09756 0.10386 0.10984 0.11246 0.12222 0.13237 0.13622 0.14752 0.15611 0.15832 0.15870 0.15903 0.15971 0.15993 0.15999 0.16007 0.16043 0.16120 0.16202 0.16404 0.18520 0.18715 0.19550 0.20855 0.21115 0.21795 0.22010 0.22404 0.22771 0.23373 0.23916 0.24146 0.24558 0.24868 0.24904 0.25316 0.25481 0.25808 0.25945 0.27771 0.29165 0.29833 0.30637 0.31772 0.32188 0.32340 0.32810 0.33009 0.33184 0.33417 0.33460 0.33696 0.33767 0.33844 0.33987 0.34179 0.34277 0.34764 0.34918 0.34966 0.35136 0.36562 0.41241 0.41850 0.42958 0.44089 0.44363 0.44737 0.44851 0.45278 0.45983 0.47182 0.48708 0.49312 0.63412 0.91733 0.97569 1.01728 RFO step: Lambda=-2.95552607D-08. 1 2 3 0.00162357 0.00000210 0.00000000 0.00000190 0.00000003 0.00000003 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 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 A67 A68 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 3.05112 3.07462 3.50689 3.55529 3.57859 3.55544 2.66169 1.87976 2.39821 2.35381 2.77657 2.62295 1.92986 2.65388 1.94056 2.95716 2.88205 2.09271 2.90290 2.08671 2.08968 2.08911 2.08665 2.65294 2.65069 2.66533 2.06514 2.67064 2.06855 2.68766 2.68185 2.86744 2.07113 2.07031 2.08903 2.09051 2.08419 2.08083 2.08262 2.08237 2.11207 1.92444 1.92707 1.74144 1.90355 1.82792 1.71983 1.91533 2.08590 2.05239 2.13761 2.12732 1.93058 2.17396 1.98152 1.94398 1.89014 1.91652 1.85259 1.87351 1.97782 1.86506 1.88141 1.92423 1.92626 1.88573 1.89546 1.88499 1.88714 1.95080 1.93437 1.90929 2.07712 2.03672 2.16842 2.13296 1.96239 2.18733 2.14667 2.13535 2.00071 2.04292 2.10726 2.13274 2.04716 2.10535 2.13054 2.07379 2.09944 2.10994 2.11947 2.07734 2.08636 2.11461 2.08028 2.08829 1.94069 1.93768 1.94993 1.86768 1.88398 1.88049 1.85969 1.92874 1.92640 1.91013 1.91013 1.92746 0.86565 -1.95135 3.10636 0.28936 -1.20752 2.25866 -0.59157 2.50579 -2.95226 0.14510 1.47982 -1.70600 -3.05608 1.10843 -0.95592 3.13875 -1.07079 1.06639 0.01299 3.12221 -1.41279 2.69620 0.63989 1.85493 -0.31927 -2.37558 0.06897 -3.04093 3.07803 -0.03188 0.28446 -2.88859 3.05515 -0.11791 -1.05091 1.07200 3.09530 1.13803 -3.02225 -0.99895 -3.12527 -1.00236 1.02094 0.20596 -2.96921 -2.00431 1.10371 2.27228 -0.90289 3.12561 -1.07977 1.05500 1.03619 3.11400 -1.03441 -1.04570 1.03210 -3.11631 3.09856 -0.06703 0.00477 3.12237 -3.10061 0.02283 -0.00581 3.11763 -0.00046 3.13617 -3.11769 0.01894 0.00256 3.13931 -3.12059 0.01615 -0.00243 -3.13904 -3.13654 0.01004 0.00134 -3.13539 3.13540 -0.00133 -0.95198 1.12534 -3.05818 2.19725 -2.00861 0.09106 -0.00002 0.00004 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00005 -0.00001 0.00005 0.00001 0.00000 0.00003 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 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 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00003 -0.00005 0.00011 0.00002 -0.00001 -0.00010 -0.00008 0.00000 0.00001 0.00002 0.00006 -0.00001 0.00006 0.00002 -0.00006 0.00002 -0.00006 0.00001 0.00006 -0.00008 0.00003 -0.00006 -0.00001 0.00007 -0.00001 0.00007 -0.00006 -0.00002 0.00005 -0.00003 -0.00001 -0.00004 0.00005 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00005 -0.00015 0.00002 0.00007 0.00019 -0.00018 -0.00003 -0.00003 0.00003 -0.00001 0.00005 -0.00001 -0.00042 -0.00085 -0.00042 -0.00085 -0.00051 -0.00094 -0.00129 -0.00114 -0.00136 -0.00121 -0.00131 -0.00116 0.00110 0.00102 0.00103 -0.00111 -0.00115 -0.00117 0.00002 -0.00006 -0.00046 -0.00047 -0.00039 -0.00070 -0.00070 -0.00062 0.00015 0.00030 0.00039 0.00055 0.00050 0.00034 0.00101 0.00085 0.00027 0.00024 0.00024 0.00025 0.00022 0.00021 0.00013 0.00010 0.00009 0.00040 0.00031 0.00038 0.00030 0.00044 0.00036 0.00061 0.00069 0.00068 0.00065 0.00073 0.00072 0.00062 0.00070 0.00069 0.00006 -0.00010 -0.00010 -0.00026 -0.00006 0.00002 0.00010 0.00018 -0.00001 -0.00003 0.00015 0.00013 0.00001 0.00002 -0.00007 -0.00006 0.00012 0.00014 0.00050 0.00053 -0.00012 -0.00012 -0.00051 -0.00052 0.00483 0.00486 0.00455 0.00523 0.00526 0.00494 3.05107 3.07470 3.50680 3.55543 3.57853 3.55539 2.66171 1.87975 2.39816 2.35380 2.77668 2.62297 1.92986 2.65392 1.94056 2.95720 2.88204 2.09273 2.90286 2.08669 2.08971 2.08909 2.08665 2.65289 2.65071 2.66537 2.06514 2.67060 2.06856 2.68760 2.68189 2.86744 2.07113 2.07031 2.08897 2.09056 2.08417 2.08083 2.08260 2.08237 2.11213 1.92436 1.92715 1.74140 1.90346 1.82800 1.71974 1.91534 2.08600 2.05237 2.13756 2.12758 1.93055 2.17388 1.98155 1.94393 1.89025 1.91654 1.85257 1.87341 1.97774 1.86506 1.88142 1.92424 1.92632 1.88572 1.89552 1.88501 1.88708 1.95082 1.93431 1.90930 2.07718 2.03664 2.16845 2.13290 1.96238 2.18740 2.14666 2.13542 2.00065 2.04290 2.10731 2.13271 2.04715 2.10531 2.13058 2.07380 2.09944 2.10992 2.11947 2.07734 2.08637 2.11460 2.08030 2.08827 1.94074 1.93753 1.94995 1.86776 1.88417 1.88032 1.85966 1.92872 1.92643 1.91012 1.91018 1.92745 0.86522 -1.95220 3.10594 0.28851 -1.20804 2.25772 -0.59286 2.50465 -2.95361 0.14390 1.47851 -1.70716 -3.05498 1.10944 -0.95489 3.13764 -1.07194 1.06522 0.01301 3.12215 -1.41326 2.69573 0.63950 1.85423 -0.31997 -2.37620 0.06912 -3.04063 3.07842 -0.03133 0.28496 -2.88825 3.05616 -0.11705 -1.05063 1.07225 3.09554 1.13827 -3.02203 -0.99874 -3.12514 -1.00226 1.02103 0.20636 -2.96890 -2.00393 1.10400 2.27272 -0.90254 3.12622 -1.07908 1.05568 1.03684 3.11473 -1.03369 -1.04508 1.03280 -3.11562 3.09861 -0.06713 0.00466 3.12210 -3.10067 0.02285 -0.00571 3.11781 -0.00047 3.13613 -3.11754 0.01907 0.00258 3.13933 -3.12066 0.01609 -0.00231 -3.13890 -3.13603 0.01057 0.00122 -3.13551 3.13489 -0.00184 -0.94715 1.13020 -3.05363 2.20249 -2.00335 0.09600 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000009 0.007006 0.001623 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.444448e-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 R39 R40 1 1 1 1 2 2 3 3 6 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 16 16 17 17 18 18 18 19 20 21 21 21 22 22 22 4 5 9 13 12 22 14 40 15 14 10 15 28 15 29 11 14 23 12 24 25 26 27 16 17 19 30 20 31 19 20 21 32 33 34 35 36 37 38 39 1.6146 1.627 1.8558 1.8814 1.8937 1.8815 1.4085 0.9947 1.2691 1.2456 1.4693 1.388 1.0212 1.4044 1.0269 1.5649 1.5251 1.1074 1.5362 1.1042 1.1058 1.1055 1.1042 1.4039 1.4027 1.4104 1.0928 1.4132 1.0946 1.4222 1.4192 1.5174 1.096 1.0956 1.1055 1.1062 1.1029 1.1011 1.1021 1.1019 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A67 A68 4 4 4 5 5 9 12 14 10 10 15 1 1 15 8 8 8 11 11 14 10 10 10 12 12 24 2 2 2 11 11 26 1 1 16 3 3 7 6 6 8 13 13 19 13 13 20 19 19 20 16 16 18 17 17 18 18 18 18 34 34 35 2 2 2 37 37 38 1 1 1 1 1 1 2 3 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 21 21 21 22 22 22 22 22 22 5 9 13 9 13 13 22 40 15 28 28 15 29 29 11 14 23 14 23 23 12 24 25 24 25 25 11 26 27 26 27 27 16 17 17 7 10 10 8 9 9 19 30 30 20 31 31 20 21 21 18 32 32 18 33 33 34 35 36 35 36 36 37 38 39 38 39 39 121.0125 110.2626 110.4133 99.7771 109.0655 104.7322 98.5389 109.7402 119.5135 117.5934 122.4761 121.8867 110.6141 124.5587 113.5326 111.3816 108.297 109.8086 106.1455 107.3445 113.3206 106.8599 107.7968 110.2501 110.3663 108.0446 108.6016 108.002 108.1249 111.7726 110.8315 109.394 119.0104 116.6955 124.2411 122.2095 112.4369 125.3248 122.9953 122.3467 114.6321 117.0507 120.7371 122.1972 117.2934 120.6274 122.0707 118.8193 120.2889 120.8904 121.4367 119.023 119.5397 121.158 119.1912 119.6502 111.1935 111.0209 111.723 107.0104 107.9444 107.7443 106.5525 110.5088 110.3746 109.4424 109.4422 110.4354 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 5 5 13 13 4 4 5 5 9 9 22 22 22 12 12 12 40 40 15 15 15 28 28 28 10 10 28 28 1 1 29 29 8 8 8 14 14 14 23 23 23 8 8 11 11 23 23 10 10 10 24 24 24 25 25 25 1 1 17 17 1 1 16 16 13 13 30 30 13 13 31 31 20 20 21 21 19 19 21 21 19 19 19 20 20 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 9 9 9 9 9 9 13 13 13 13 13 13 12 12 12 22 22 22 14 14 10 10 10 10 10 10 15 15 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 21 21 21 21 21 15 29 15 29 15 29 16 17 16 17 16 17 11 26 27 37 38 39 7 10 11 14 23 11 14 23 6 9 6 9 6 8 6 8 12 24 25 12 24 25 12 24 25 3 7 3 7 3 7 2 26 27 2 26 27 2 26 27 19 30 19 30 20 31 20 31 18 32 18 32 18 33 18 33 16 32 16 32 17 33 17 33 34 35 36 34 35 49.5978 -111.8043 177.9813 16.5792 -69.186 129.4118 -33.8945 143.5712 -169.1519 8.3139 84.7875 -97.7468 -175.1003 63.5081 -54.7702 179.8373 -61.3517 61.0995 0.7445 178.8893 -80.9471 154.4807 36.663 106.2794 -18.2928 -136.1105 3.9518 -174.2325 176.3579 -1.8263 16.2986 -165.5041 175.0471 -6.7555 -60.2124 61.4212 177.3479 65.2041 -173.1622 -57.2355 -179.0647 -57.431 58.4956 11.8008 -170.1232 -114.8384 63.2377 130.1919 -51.732 179.0841 -61.8665 60.4472 59.3693 178.4188 -59.2675 -59.9144 59.135 -178.5513 177.5341 -3.8405 0.2731 178.8985 -177.6517 1.308 -0.3328 178.6269 -0.0266 179.6892 -178.6303 1.0854 0.1469 179.8692 -178.7967 0.9255 -0.1392 -179.8535 -179.7103 0.5754 0.0766 -179.6444 179.645 -0.076 -54.5445 64.4771 -175.2207 125.8934 -115.085 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 328.2794999999998 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4.564390 8.836985 5.765503 3.781396 6.821394 7.755969 8.531909 1.402686 7.846271 4.578292 2.480812 0.000000 4.671226 10.717502 8.990422 5.445267 5.403288 5.223670 9.426491 6.940805 5.483803 7.600297 8.462924 9.554121 2.790909 8.667182 5.746537 2.470743 2.467135 0.000000 4.142795 9.559540 8.412258 4.602855 5.250127 4.192590 8.678355 6.188230 4.915568 6.733015 7.411480 8.538867 2.400243 7.938032 4.940997 1.410432 2.836219 1.422248 0.000000 4.123997 10.826420 8.711022 5.198999 4.465686 5.359338 9.487092 6.739641 4.995136 7.624084 8.599356 9.533664 2.404741 8.611365 5.576226 2.842261 1.413244 1.419176 2.445976 0.000000 6.188393 11.980509 10.159228 6.912166 6.868974 6.518966 10.415303 8.246707 6.943686 8.774897 9.655399 10.839913 4.308262 9.769482 7.115939 3.855305 3.858641 1.517384 2.549934 2.554927 0.000000 8.175902 1.881456 5.980968 7.579336 8.941778 6.780505 6.230304 5.704992 7.101438 5.447107 4.251046 2.860782 9.559784 5.779651 6.415442 9.587077 10.724186 11.921543 10.843153 11.849324 13.273571 0.000000 5.373076 4.945232 3.211562 5.703809 6.564261 2.526683 2.729928 2.099251 3.934132 1.107414 2.153821 3.503888 5.560596 2.135261 2.603973 5.290844 6.505574 6.949189 6.060509 7.133112 8.016783 6.341003 0.000000 5.360618 2.960133 4.379062 5.009661 6.676814 2.745336 4.064529 2.771125 4.277489 2.161127 1.104238 2.180213 6.038598 3.457763 3.010455 5.686388 7.276070 7.881381 6.730825 8.102860 9.085774 4.528196 2.418182 0.000000 6.877478 2.967569 3.922870 6.723439 8.100812 4.081941 2.805346 3.457529 5.524462 2.174717 1.105810 2.182873 7.431772 2.717911 4.198612 7.065303 8.558442 9.033735 7.954463 9.290112 10.121665 4.595814 2.440730 1.788473 0.000000 7.092403 2.470282 3.114911 7.026664 7.918689 5.134371 3.273244 3.486567 5.546706 2.882801 2.200394 1.105509 8.154827 2.801913 4.621507 8.199848 9.176181 10.249529 9.311100 10.171869 11.512658 3.024218 3.865521 3.110486 2.543721 0.000000 5.609763 2.471117 3.669149 5.386401 6.433484 4.126267 4.397985 2.786367 4.282751 2.856761 2.187569 1.104207 6.883815 3.517846 3.551790 7.020862 7.969078 9.224597 8.264677 9.075589 10.588291 2.939999 3.833913 2.527141 3.103539 1.803365 0.000000 4.389118 5.176133 2.145245 5.033497 4.966479 3.257150 3.821076 1.021238 2.555833 2.142852 3.193082 3.347194 5.340930 2.576232 2.119367 5.786836 6.074904 7.498692 6.882192 7.125227 8.824128 5.757882 2.922392 3.602449 4.095772 3.505164 2.897607 0.000000 2.416665 6.639359 4.437926 3.465303 2.599745 3.283037 6.101127 2.601748 1.026898 4.067233 4.930240 5.099078 3.704346 4.874304 2.159375 4.604166 4.282887 6.229895 5.805866 5.561533 7.682823 7.080396 4.483610 4.845775 5.956081 5.546822 4.312689 2.386932 0.000000 2.961423 7.534589 7.241922 2.880597 4.488945 2.515904 7.536485 4.750065 3.630638 5.303651 5.673665 6.675692 2.175633 6.708465 3.432419 1.092825 3.460721 3.471172 2.196852 3.934644 4.745389 8.781007 4.820378 4.856894 6.319260 7.559796 6.362477 5.544786 4.628791 0.000000 2.901372 10.140355 7.871152 4.303672 2.549323 5.122837 9.133086 5.954182 3.827579 7.152872 8.138714 8.759970 2.174902 8.076200 4.876956 3.461764 1.094631 3.468979 3.930385 2.199605 4.752529 10.853853 6.978467 7.741267 9.009889 9.341034 8.101039 6.085692 4.070447 4.347137 0.000000 5.006284 9.673135 8.870093 5.231436 6.237291 4.540925 8.860689 6.673698 5.681238 7.011197 7.563140 8.789173 3.396727 8.237086 5.481398 2.165751 3.932212 2.181979 1.095996 3.439712 2.751159 11.084374 6.233330 6.830000 7.981572 9.588844 8.628723 7.462977 6.629189 2.524749 5.026354 0.000000 4.976160 11.810163 9.372088 6.140906 5.032413 6.359335 10.232724 7.565561 5.803405 8.481778 9.541358 10.451129 3.400750 9.366035 6.475681 3.937817 2.169749 2.180057 3.440543 1.095563 2.762443 12.784319 8.003684 9.101712 10.231779 11.035808 9.972745 7.859891 6.245863 5.030179 2.529000 4.347453 0.000000 6.680262 11.871923 9.980270 7.386757 7.497113 6.500500 10.016832 8.205539 7.197094 8.561120 9.453955 10.733606 4.819052 9.487308 7.173414 4.184097 4.530818 2.176546 2.835825 3.319152 1.105467 13.264039 7.707695 8.929740 9.810319 11.367116 10.591819 8.832108 7.975651 4.945349 5.462928 2.742138 3.583335 0.000000 6.653510 12.424604 11.005558 7.171275 7.374196 7.068355 11.205995 8.963046 7.598720 9.476229 10.230641 11.411766 4.813058 10.560283 7.763536 4.224989 4.480525 2.174971 2.899425 3.255809 1.106249 13.738949 8.714438 9.569791 10.689613 12.151926 11.154176 9.589969 8.378429 5.016124 5.385913 2.865477 3.480476 1.778022 0.000000 6.675572 12.780821 10.592374 7.560253 7.127064 7.264020 10.979762 8.807880 7.417199 9.413417 10.400254 11.544450 4.830714 10.315344 7.721803 4.649952 4.073764 2.181208 3.471432 2.663162 1.102905 14.008707 8.692891 9.894746 10.896261 12.164490 11.251322 9.290389 8.053389 5.625396 4.782195 3.821133 2.410213 1.785981 1.784342 0.000000 8.989802 2.435735 7.053893 8.248736 9.784913 7.611108 7.152421 6.719600 8.039118 6.414514 5.109521 3.834931 10.374251 6.784012 7.347816 10.335733 11.582347 12.718122 11.585990 12.698029 14.058349 1.101129 7.245152 5.277180 5.342455 4.034258 3.965391 6.824926 8.057517 9.473935 11.740177 11.771514 13.658333 14.050453 14.466615 14.832129 0.000000 8.701107 2.491458 5.648618 8.275689 9.381723 7.249245 5.928943 5.863702 7.452479 5.536587 4.497250 3.035645 10.073357 5.572567 6.766583 10.162551 11.169252 12.417180 11.398560 12.294736 13.760332 1.102077 6.494665 5.008860 4.754882 2.783852 3.221737 5.778921 7.333772 9.414704 11.250531 11.671283 13.189627 13.715574 14.294693 14.451894 1.798590 0.000000 7.509641 2.489535 5.971410 6.901233 8.155553 6.511698 6.582912 5.448046 6.540677 5.479855 4.442747 3.031148 9.022196 5.937678 6.044825 9.168764 10.152594 11.513734 10.484105 11.345550 12.917953 1.101940 6.415567 4.606918 5.019421 3.335839 2.692176 5.425705 6.445179 8.410555 10.208640 10.810281 12.258329 12.995910 13.374393 13.617826 1.798476 1.810215 0.000000 7.419531 5.995294 0.994724 8.101022 7.888064 5.772793 2.411301 3.605145 5.564183 3.303907 4.255574 4.252392 8.099846 1.979850 4.935612 8.411227 8.663567 9.793095 9.270409 9.498351 10.907976 6.443785 3.987711 5.221301 4.512911 3.575460 4.436540 3.096866 5.312198 8.186447 8.667030 9.716844 10.104466 10.685152 11.790154 11.297897 7.495528 5.957841 6.517624 0.000000 0.3650240 0.0970958 0.0897726 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= 250 252 252 252 252 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 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= 15576 NPrTT= 77542 LenC2= 12275 LenP2D= 36683. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 8.44D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 40 MxSgA2= 40. 1 Closed 1 0 1 -1785.51575318567 -1785.22863234301 0.287120842660 -1786.00808828331 -0.779455940303 -1786.02345321624 -0.015364932929 -1786.27282504567 -0.249371829434 -1786.30950378488 -0.036678739212 -1786.31544181489 -0.005938030001 -1786.31591919680 -0.000477381918 -1786.31602509880 -0.000105902002 -1786.31602832743 -0.000003228621 -1786.31594416585 0.000084161577 -1786.31594374839 0.000000417460 -1786.31594459351 -0.000000845122 -1786.31594483648 -0.000000242965 -1786.31594486000 -0.000000023523 -1786.31594486282 -0.000000002818 -1786.31594486289 -0.000000000079 -1786.31594486294 -0.000000000044 -1786.31594486299 -0.000000000054 -1786.31594486 19 1.781793423053e+03 -8.440462539735e+03 2.755355582874e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679674. IVT= 243846 IEndB= 243846 NGot= 939524096 MDV= 250017495 LenX= 250017495 LenY= 249943070 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.96067460e-02 1.37435541e+00 1.36930406e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 16 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.025618955 0.112019144 0.008706588 0.007441247 0.005092471 -0.031082200 0.007159707 -0.014983608 0.027051482 0.037427780 -0.116166507 -0.152542053 -0.046397872 -0.070281008 0.159988639 -0.020155557 0.014002331 -0.054816410 -0.000884806 0.064226171 -0.029660562 -0.008498690 -0.007031775 -0.007292620 0.043624895 0.027405039 0.011283341 -0.014077664 0.011788277 -0.006290757 -0.007302722 -0.000479139 -0.014694869 -0.004309792 0.002259282 0.017699344 -0.046374711 0.051400763 -0.019033450 -0.006445187 -0.044069678 0.008218526 0.026306236 -0.007758742 0.046500590 0.012830273 -0.008856733 -0.017070789 0.003596546 -0.010847573 0.018785088 -0.003801666 0.005288479 0.001486515 0.000638382 -0.001034082 -0.000305605 -0.001416099 0.002297369 -0.002654524 -0.009132456 0.010141816 -0.003704259 0.013534116 -0.012198280 0.013709621 0.010144410 -0.008151747 0.016291167 0.001177975 0.002868679 0.004471106 -0.000171723 -0.000999954 0.004320182 -0.000011423 -0.001796522 -0.003771007 -0.001157495 -0.001514225 -0.001530609 -0.000573120 -0.000503351 0.004436760 -0.007905247 -0.003717078 -0.001730190 -0.004372435 0.000178010 0.004507487 0.001281008 -0.000730556 -0.001198826 0.000089587 0.001679786 -0.003346759 -0.002977487 0.001374245 0.003020777 0.001827549 0.000759792 -0.002742135 -0.003363053 -0.001209039 -0.001610156 -0.001053893 0.000372847 0.003577998 0.001145084 -0.000105831 -0.001325903 0.001315753 0.003513239 0.004666893 -0.002997811 -0.004535916 0.001837622 -0.001778594 0.000303608 -0.004156043 0.159988639 0.030479097 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1786.40269877218 -1786.40301417947 -0.000315407298 -1786.40301191372 0.000002265759 -1786.40301505085 -0.000003137135 -1786.40309307287 -0.000078022020 -1786.40309081852 0.000002254355 -1786.40309353372 -0.000002715206 -1786.40309351149 0.000000022234 -1786.40309361534 -0.000000103853 -1786.40309362204 -0.000000006703 -1786.40309362241 -0.000000000367 -1786.40309362248 -0.000000000065 -1786.40309362247 0.000000000004 -1786.40309362 13 1.779670190729e+03 -8.335327891060e+03 2.704463817136e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679674. IVT= 243846 IEndB= 243846 NGot= 939524096 MDV= 250017495 LenX= 250017495 LenY= 249943070 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= 37128 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.319809 -88.072990 -18.841168 -18.793046 -18.776694 -18.773179 -18.746396 -14.050507 -14.043368 -10.064774 -10.048597 -9.980945 -9.965698 -9.943131 -9.938941 -9.934878 -9.929890 -9.928738 -9.927612 -9.916922 -9.916627 -9.909174 -7.909801 -7.673638 -5.929394 -5.928667 -5.926783 -5.697311 -5.692628 -5.681921 -1.044519 -0.994413 -0.971992 -0.965468 -0.893096 -0.872517 -0.837182 -0.811245 -0.747716 -0.736771 -0.712038 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2.689547 2.660535 2.775315 2.852825 2.901497 2.854384 3.050435 2.929638 2.802069 2.926154 2.942937 2.985908 3.026007 3.146436 2.885420 3.041027 2.986857 2.814184 2.732127 2.730624 2.662700 2.814437 2.712490 2.743122 2.713738 2.748206 2.756808 2.827015 3.132762 2.758712 2.766017 2.814609 2.580706 2.885711 3.991139 2.947816 4.573892 3.037523 3.703695 4.654656 4.858076 5.175173 5.122931 13.855992 13.835440 13.865555 13.843883 13.883680 13.877639 29.708007 29.743882 57.408248 57.398727 57.403359 57.411748 57.400176 57.407658 57.397829 57.395335 57.401847 57.383782 57.380309 57.396296 57.383522 80.072711 80.073933 105.855824 105.852647 105.852700 105.842058 105.845162 495.144072 495.387737 1.779670190729D+03 PT12616.300S 2018-03-28T20:00:38.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 S S O O O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 1.163257 0.222740 -0.444607 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5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74105 1.22735 0.97810 1.00475 1.14727 0.57968 1.79625 1.79651 1.79727 0.20994 0.20934 0.20760 0.68298 0.69119 0.71853 0.48400 0.45502 0.27153 0.74105 1.22735 0.97764 1.00900 1.07389 0.87115 1.80064 1.79995 1.79429 0.21094 0.21104 0.21222 0.72342 0.71477 0.63843 0.65094 0.63023 0.53639 1.13235 0.85942 0.95080 0.88485 1.21524 1.20470 1.03018 0.45977 0.45384 0.25829 1.13289 0.85885 0.98432 1.01769 1.18851 1.05001 1.01757 0.46281 0.38917 0.37888 1.13286 0.85889 0.97946 1.01435 1.19783 1.19840 0.86912 0.49069 0.48325 0.32198 1.13250 0.85922 0.96911 0.86607 1.22119 1.13676 1.02949 0.41751 0.42508 0.24575 1.13255 0.85912 0.97995 0.85222 1.06182 1.05184 1.25805 0.32568 0.26482 0.42055 1.15910 0.83122 0.81779 0.71715 1.01041 1.12153 0.99682 0.22437 0.36992 0.18189 1.15936 0.83093 0.82012 0.83224 1.00759 1.06613 0.96867 0.35175 0.40668 0.23783 1.17434 0.81409 0.73462 0.60578 0.88082 0.85168 0.87423 0.07394 0.06816 0.05673 1.17429 0.81419 0.72445 0.64316 0.88540 0.89707 0.87824 0.08688 0.12174 0.13703 1.17433 0.81424 0.71415 0.78946 0.88268 0.89548 0.86016 0.18834 0.19791 0.16428 1.17446 0.81389 0.75272 0.57100 0.81842 0.82641 0.92680 0.06353 0.13764 -0.03056 1.17469 0.81385 0.80906 0.26488 0.79250 0.83612 0.78932 0.15614 0.14197 0.08059 1.17449 0.81449 0.79567 0.10633 0.83197 0.80313 0.85811 0.07039 0.11292 0.03771 1.17440 0.81401 0.76100 0.53305 0.90995 0.79640 0.90250 0.11978 0.13312 0.04003 1.17439 0.81405 0.75625 0.54323 0.85910 0.80722 0.94673 0.01703 0.14533 0.19139 1.17447 0.81404 0.76348 0.38611 0.86459 0.78990 0.90334 -0.06658 0.09401 -0.17851 1.17439 0.81405 0.75244 0.56198 0.86883 0.81417 0.92911 0.04989 0.19306 0.19295 1.17440 0.81406 0.75349 0.55121 0.88559 0.81300 0.91020 0.20116 0.19805 0.09422 1.17418 0.81433 0.72329 0.73483 0.89518 0.90831 0.93184 0.18153 0.19753 0.23845 1.17428 0.81440 0.72221 0.81202 0.90442 0.89317 0.89432 0.22079 0.21257 0.19349 0.50332 0.19131 0.50745 0.21656 0.50880 0.24225 0.51215 0.23073 0.50961 0.22839 0.48500 0.17252 0.48128 0.17914 0.50354 0.19016 0.50617 0.20246 0.51377 0.24069 0.51458 0.24010 0.50694 0.25604 0.50606 0.25327 0.51072 0.26109 0.50613 0.23752 0.50794 0.23913 0.50755 0.23491 0.46817 0.13744 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 N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 1.001666 0.176663 -0.449429 -0.480682 -0.546822 -0.302686 -0.206601 -0.430186 -0.681306 -0.134374 -0.362470 -0.681031 -0.054325 0.140876 0.394799 -0.184244 -0.254719 0.455146 -0.350866 -0.395383 -0.799476 -0.841665 0.305365 0.275992 0.248955 0.257112 0.261998 0.342471 0.339583 0.306302 0.291367 0.245542 0.245323 0.237020 0.240667 0.228199 0.256358 0.252926 0.257541 0.394395 0.00000 -3.60227297e-01 1.67272040e+00 1.34458810e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9156 4.2516 3.4176 5.5312 -115.8448 -161.6206 -138.4283 -20.1895 24.3156 5.9983 22.7865 -22.9894 0.2030 -20.1895 24.3156 5.9983 -223.9246 56.7077 -68.1775 -25.3493 13.9768 38.7660 -28.5755 58.4514 -24.8332 15.1581 -11430.5786 -2552.2445 -1303.2309 -582.6081 544.1516 -160.7373 120.4504 314.1258 125.3822 -2466.5653 -2194.8365 -596.6492 112.0657 172.3394 79.9141 0 -1786.4030936 5.773E-9 1.304E-5 16.9411749,-17.0920644,0.1508895,-15.0104065,18.0780818,4.4595857 C01 [X(C13H18N2O5S2)] -0.3602273 1.6727204 1.3445881 @ 0.000017351 -0.000023726 -0.000037478 0.000007718 0.000003714 0.000014538 0.000006392 0.000009562 0.000000902 -0.000007020 0.000012852 0.000026246 -0.000008410 0.000002640 0.000043907 0.000014274 0.000007436 0.000044062 0.000001230 -0.000004100 0.000005155 -0.000012859 -0.000014640 0.000020120 -0.000031716 -0.000000015 0.000000986 0.000021660 -0.000001194 -0.000004369 0.000005245 -0.000019853 -0.000006824 0.000002387 -0.000000172 -0.000002975 -0.000021772 0.000010303 -0.000007597 -0.000011444 0.000008561 -0.000033209 0.000008619 -0.000007643 -0.000052012 0.000007240 -0.000001012 0.000011536 -0.000005868 -0.000000515 -0.000006358 0.000012618 0.000006166 0.000008698 -0.000011363 -0.000004409 -0.000003834 0.000003674 -0.000000075 0.000000553 -0.000000340 0.000032650 0.000003136 -0.000013363 -0.000005872 0.000009957 0.000006944 0.000015117 -0.000016601 0.000000550 0.000000976 0.000006854 0.000004291 -0.000002690 -0.000013654 -0.000002727 -0.000002567 0.000000035 -0.000001093 -0.000003425 -0.000000879 -0.000002757 0.000001328 0.000000555 0.000006791 0.000010446 0.000009166 0.000000335 0.000000232 -0.000000092 0.000002598 0.000006592 0.000002076 0.000000661 -0.000002807 -0.000000236 0.000002727 0.000008463 -0.000004956 0.000008327 -0.000014940 -0.000010233 -0.000006378 -0.000015240 -0.000006135 0.000000085 -0.000015909 -0.000017772 -0.000001505 -0.000000535 0.000007082 -0.000003571 -0.000002564 -0.000001188 0.000000364 0.000001770 0.000015703 0.000000106 0.000005094 -0.000004867 328.2794999999998 AuxInfo=1/0/N:21,22,19,20,16,17,11,12,18,13,10,14,15,8,9,3,7,6,4,5,2,1/E:(3,4)(5,6)(19,20)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,12.3,13.3,17.1,18.1,19.1,20.1/rA:40SSOO1O1O1O1NNCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;;;;s1;s8;s10;s2s11;s1;s3s7s10;s6s8s9;s13;s13;;s16s18;s17s18;s18;s2;s10;s11;s11;s12;s12;s8;s9;s16;s17;s19;s20;s21;s21;s21;s22;s22;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000285618 EM64L-G09RevD.01 28-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C13H18N2O5S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 328.2794999999998 0 1 AuxInfo=1/0/N:21,22,19,20,16,17,11,12,18,13,10,14,15,8,9,3,7,6,4,5,2,1/E:(3,4)(5,6)(19,20)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,12.3,13.3,17.1,18.1,19.1,20.1/rA:40SSOO1O1O1O1NNCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;;;;s1;s8;s10;s2s11;s1;s3s7s10;s6s8s9;s13;s13;;s16s18;s17s18;s18;s2;s10;s11;s11;s12;s12;s8;s9;s16;s17;s19;s20;s21;s21;s21;s22;s22;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26249.inp" -scrdir="/scratch/" chk=000285618-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 000285618 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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| 0.000097 0.000020 0.083055 0.017595 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.515184e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2064.7907852347 272 624 272 91 91 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 0 328.2794999999998 AuxInfo=1/0/N:21,22,19,20,16,17,11,12,18,13,10,14,15,8,9,3,7,6,4,5,2,1/E:(3,4)(5,6)(19,20)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,12.3,13.3,17.1,18.1,19.1,20.1/rA:40SSOO1O1O1O1NNCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;;;;s1;s8;s10;s2s11;s1;s3s7s10;s6s8s9;s13;s13;;s16s18;s17s18;s18;s2;s10;s11;s11;s12;s12;s8;s9;s16;s17;s19;s20;s21;s21;s21;s22;s22;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.498563 0.000000 6.476727 5.420951 0.000000 1.614581 6.890825 7.116985 0.000000 1.627021 8.544768 7.024196 2.821528 0.000000 3.126574 5.533446 4.815215 3.296173 4.584622 0.000000 7.659806 5.161132 2.325000 8.070275 8.567822 5.150316 0.000000 4.087149 4.820332 2.613656 4.577222 4.982122 2.335727 3.657625 0.000000 1.855768 6.413389 4.626191 2.850634 2.667685 2.343072 5.940226 2.350257 0.000000 5.321477 4.249689 2.439181 5.614054 6.375574 2.812252 2.464600 1.469299 3.713121 0.000000 5.900394 2.793165 3.492328 5.762667 7.071232 3.325329 3.091436 2.538441 4.531972 1.564861 0.000000 6.344382 1.893710 3.582239 6.115188 7.298353 4.352229 3.723282 3.087416 4.957816 2.590716 1.536151 0.000000 1.881378 8.604456 7.196094 2.874969 2.861216 3.360640 8.052414 4.873027 2.959593 5.866382 6.621952 7.417919 0.000000 6.525297 4.811125 1.408506 6.985548 7.370863 4.248325 1.245582 2.473610 4.764276 1.525116 2.528300 3.096150 7.057941 0.000000 2.858239 5.443022 3.956018 3.367505 4.009199 1.269077 4.825916 1.388006 1.404374 2.468750 3.269351 3.979064 3.557073 3.729758 0.000000 2.841172 8.408656 7.496710 3.237401 4.141422 3.091732 7.950855 5.103349 3.678872 5.795329 6.395380 7.389420 1.403874 7.091548 3.770526 0.000000 2.806820 9.841189 7.833115 4.045407 3.062898 4.564390 8.836986 5.765504 3.781396 6.821394 7.755969 8.531910 1.402686 7.846272 4.578293 2.480813 0.000000 4.671226 10.717502 8.990423 5.445267 5.403287 5.223670 9.426492 6.940805 5.483804 7.600297 8.462924 9.554121 2.790909 8.667183 5.746537 2.470743 2.467136 0.000000 4.142794 9.559540 8.412258 4.602855 5.250127 4.192591 8.678355 6.188230 4.915568 6.733015 7.411480 8.538867 2.400244 7.938032 4.940997 1.410432 2.836219 1.422248 0.000000 4.123996 10.826420 8.711022 5.199000 4.465686 5.359338 9.487092 6.739641 4.995136 7.624084 8.599356 9.533664 2.404741 8.611365 5.576226 2.842262 1.413244 1.419176 2.445976 0.000000 6.188393 11.980509 10.159229 6.912166 6.868974 6.518966 10.415303 8.246707 6.943686 8.774897 9.655399 10.839913 4.308262 9.769482 7.115939 3.855306 3.858641 1.517384 2.549934 2.554927 0.000000 8.175902 1.881456 5.980968 7.579336 8.941779 6.780504 6.230304 5.704993 7.101439 5.447106 4.251046 2.860782 9.559785 5.779650 6.415443 9.587077 10.724187 11.921543 10.843153 11.849324 13.273571 0.000000 5.373075 4.945232 3.211563 5.703809 6.564261 2.526682 2.729929 2.099251 3.934132 1.107415 2.153821 3.503889 5.560596 2.135261 2.603972 5.290844 6.505574 6.949190 6.060509 7.133111 8.016783 6.341003 0.000000 5.360618 2.960133 4.379063 5.009660 6.676815 2.745336 4.064530 2.771125 4.277489 2.161127 1.104238 2.180213 6.038599 3.457764 3.010455 5.686388 7.276071 7.881382 6.730825 8.102860 9.085774 4.528196 2.418182 0.000000 6.877477 2.967569 3.922870 6.723438 8.100812 4.081941 2.805346 3.457529 5.524463 2.174717 1.105810 2.182873 7.431772 2.717911 4.198612 7.065303 8.558443 9.033735 7.954463 9.290112 10.121665 4.595814 2.440730 1.788473 0.000000 7.092403 2.470281 3.114911 7.026663 7.918689 5.134370 3.273245 3.486567 5.546705 2.882800 2.200394 1.105509 8.154827 2.801912 4.621506 8.199848 9.176182 10.249529 9.311099 10.171868 11.512658 3.024218 3.865521 3.110486 2.543720 0.000000 5.609762 2.471117 3.669149 5.386400 6.433483 4.126267 4.397986 2.786367 4.282751 2.856761 2.187569 1.104207 6.883814 3.517847 3.551790 7.020861 7.969078 9.224597 8.264676 9.075589 10.588290 2.939999 3.833913 2.527141 3.103539 1.803365 0.000000 4.389118 5.176132 2.145244 5.033497 4.966479 3.257151 3.821076 1.021239 2.555833 2.142852 3.193082 3.347194 5.340931 2.576232 2.119368 5.786836 6.074905 7.498693 6.882193 7.125228 8.824129 5.757883 2.922392 3.602450 4.095772 3.505164 2.897607 0.000000 2.416666 6.639359 4.437925 3.465304 2.599745 3.283037 6.101127 2.601748 1.026898 4.067233 4.930241 5.099078 3.704346 4.874304 2.159376 4.604167 4.282888 6.229895 5.805866 5.561533 7.682823 7.080397 4.483610 4.845775 5.956081 5.546822 4.312689 2.386933 0.000000 2.961422 7.534588 7.241922 2.880597 4.488944 2.515905 7.536485 4.750064 3.630638 5.303651 5.673664 6.675692 2.175632 6.708465 3.432419 1.092825 3.460721 3.471172 2.196852 3.934643 4.745389 8.781007 4.820378 4.856894 6.319260 7.559795 6.362477 5.544786 4.628791 0.000000 2.901372 10.140353 7.871152 4.303672 2.549323 5.122837 9.133086 5.954182 3.827578 7.152872 8.138714 8.759969 2.174901 8.076199 4.876955 3.461764 1.094630 3.468979 3.930384 2.199605 4.752529 10.853853 6.978467 7.741267 9.009888 9.341033 8.101039 6.085692 4.070447 4.347136 0.000000 5.006284 9.673134 8.870093 5.231435 6.237291 4.540925 8.860689 6.673698 5.681238 7.011197 7.563140 8.789173 3.396727 8.237086 5.481398 2.165751 3.932212 2.181980 1.095997 3.439712 2.751159 11.084374 6.233329 6.830000 7.981572 9.588843 8.628723 7.462977 6.629189 2.524748 5.026353 0.000000 4.976160 11.810163 9.372088 6.140906 5.032412 6.359335 10.232723 7.565561 5.803404 8.481777 9.541358 10.451129 3.400750 9.366034 6.475681 3.937817 2.169748 2.180057 3.440543 1.095563 2.762443 12.784319 8.003684 9.101711 10.231779 11.035807 9.972744 7.859891 6.245863 5.030178 2.529000 4.347453 0.000000 6.680262 11.871923 9.980271 7.386757 7.497113 6.500501 10.016833 8.205539 7.197094 8.561121 9.453955 10.733606 4.819052 9.487309 7.173414 4.184097 4.530818 2.176546 2.835825 3.319152 1.105467 13.264039 7.707696 8.929740 9.810320 11.367116 10.591819 8.832109 7.975652 4.945349 5.462928 2.742139 3.583335 0.000000 6.653510 12.424604 11.005558 7.171274 7.374196 7.068354 11.205995 8.963045 7.598720 9.476229 10.230641 11.411765 4.813057 10.560283 7.763535 4.224989 4.480525 2.174970 2.899424 3.255809 1.106248 13.738948 8.714438 9.569790 10.689613 12.151926 11.154175 9.589969 8.378429 5.016124 5.385913 2.865477 3.480476 1.778022 0.000000 6.675571 12.780821 10.592375 7.560253 7.127064 7.264021 10.979763 8.807880 7.417198 9.413417 10.400254 11.544450 4.830714 10.315345 7.721803 4.649952 4.073764 2.181208 3.471432 2.663162 1.102906 14.008707 8.692891 9.894746 10.896261 12.164490 11.251321 9.290389 8.053389 5.625396 4.782194 3.821134 2.410213 1.785981 1.784343 0.000000 8.989802 2.435735 7.053893 8.248736 9.784914 7.611108 7.152422 6.719600 8.039119 6.414514 5.109521 3.834931 10.374252 6.784013 7.347817 10.335733 11.582347 12.718123 11.585991 12.698030 14.058350 1.101129 7.245153 5.277181 5.342456 4.034258 3.965392 6.824926 8.057518 9.473936 11.740177 11.771514 13.658333 14.050454 14.466615 14.832129 0.000000 8.701107 2.491458 5.648618 8.275688 9.381723 7.249245 5.928943 5.863703 7.452480 5.536587 4.497250 3.035646 10.073357 5.572567 6.766583 10.162551 11.169253 12.417181 11.398560 12.294736 13.760332 1.102077 6.494666 5.008861 4.754882 2.783853 3.221738 5.778922 7.333773 9.414704 11.250531 11.671283 13.189627 13.715574 14.294693 14.451894 1.798590 0.000000 7.509641 2.489534 5.971409 6.901232 8.155553 6.511697 6.582911 5.448046 6.540677 5.479854 4.442746 3.031148 9.022195 5.937677 6.044825 9.168763 10.152595 11.513734 10.484105 11.345550 12.917953 1.101940 6.415566 4.606917 5.019421 3.335838 2.692175 5.425705 6.445179 8.410555 10.208639 10.810281 12.258329 12.995910 13.374392 13.617825 1.798476 1.810215 0.000000 7.419531 5.995294 0.994724 8.101022 7.888064 5.772793 2.411300 3.605145 5.564182 3.303907 4.255574 4.252393 8.099846 1.979849 4.935611 8.411226 8.663567 9.793096 9.270409 9.498351 10.907976 6.443786 3.987711 5.221301 4.512910 3.575460 4.436541 3.096865 5.312198 8.186447 8.667030 9.716844 10.104465 10.685152 11.790153 11.297897 7.495529 5.957842 6.517624 0.000000 C13H18N2O5S2 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 0 328.2794999999998 AuxInfo=1/0/N:21,22,19,20,16,17,11,12,18,13,10,14,15,8,9,3,7,6,4,5,2,1/E:(3,4)(5,6)(19,20)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,12.3,13.3,17.1,18.1,19.1,20.1/rA:40SSOO1O1O1O1NNCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;;;;s1;s8;s10;s2s11;s1;s3s7s10;s6s8s9;s13;s13;;s16s18;s17s18;s18;s2;s10;s11;s11;s12;s12;s8;s9;s16;s17;s19;s20;s21;s21;s21;s22;s22;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3650240 0.0970958 0.0897726 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= 15576 NPrTT= 77542 LenC2= 12275 LenP2D= 36683. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 8.44D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 40 MxSgA2= 40. 1 Closed 1 0 1 -1785.54231385953 -1784.67811830916 0.864195550376 -1785.78819996519 -1.110081656027 -1785.59811998466 0.190079980528 -1786.19358406353 -0.595464078868 -1786.29839158013 -0.104807516605 -1786.39407145666 -0.095679876530 -1786.40093937300 -0.006867916342 -1786.40268731993 -0.001747946928 -1786.40303346751 -0.000346147580 -1786.40304126308 -0.000007795564 -1786.40304592323 -0.000004660155 -1786.40309306467 -0.000047141438 -1786.40309306740 -0.000000002734 -1786.40309313309 -0.000000065692 -1786.40309342147 -0.000000288378 -1786.40309350526 -0.000000083790 -1786.40309351166 -0.000000006396 -1786.40309351181 -0.000000000156 -1786.40309351185 -0.000000000037 -1786.40309351178 0.000000000072 -1786.40309351 21 1.779670144981e+03 -8.335327751846e+03 2.704463728118e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680122. IVT= 244294 IEndB= 244294 NGot= 939524096 MDV= 250017047 LenX= 250017047 LenY= 249942622 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= 37128 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= 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= 939523420 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699447874. 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.65D-14 1.00D-09 XBig12= 3.98D+02 5.91D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.65D-14 1.00D-09 XBig12= 2.26D+02 3.10D+00. 120 vectors produced by pass 2 Test12= 1.65D-14 1.00D-09 XBig12= 8.48D-01 1.67D-01. 120 vectors produced by pass 3 Test12= 1.65D-14 1.00D-09 XBig12= 8.04D-04 2.63D-03. 94 vectors produced by pass 4 Test12= 1.65D-14 1.00D-09 XBig12= 1.03D-07 2.65D-05. 15 vectors produced by pass 5 Test12= 1.65D-14 1.00D-09 XBig12= 9.48D-12 2.17D-07. 3 vectors produced by pass 6 Test12= 1.65D-14 1.00D-09 XBig12= 2.56D-15 6.33D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 592 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 217.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 266.819 -27.073 188.207 3.113 -15.070 197.989 389.704 -45.490 342.150 -23.704 -35.552 464.038 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3523.900S 2018-03-28T20:15:31.000+02:00 -88.31981 -88.07299 -18.84117 -18.79305 -18.77669 -18.77318 -18.74640 -14.05051 -14.04337 -10.06478 -10.04860 -9.98095 -9.96570 -9.94313 -9.93894 -9.93488 -9.92989 -9.92874 -9.92761 -9.91692 -9.91663 -9.90917 -7.90980 -7.67364 -5.92939 -5.92867 -5.92678 -5.69731 -5.69263 -5.68192 -1.04452 -0.99441 -0.97199 -0.96547 -0.89309 -0.87252 -0.83718 -0.81125 -0.74772 -0.73677 -0.71204 -0.70358 -0.67304 -0.66147 -0.62195 -0.60945 -0.57882 -0.57719 -0.56219 -0.54175 -0.53559 -0.52838 -0.50503 -0.48853 -0.45709 -0.44902 -0.44464 -0.43627 -0.43092 -0.41886 -0.41445 -0.41003 -0.40388 -0.40203 -0.39373 -0.39169 -0.38649 -0.37677 -0.37242 -0.36934 -0.36436 -0.35842 -0.34321 -0.33972 -0.33852 -0.32414 -0.32105 -0.31527 -0.30396 -0.27619 -0.27283 -0.26301 -0.25994 -0.25660 -0.25362 -0.24999 -0.24460 -0.24022 -0.23230 -0.22813 -0.18412 -0.10100 -0.08104 -0.07765 -0.06153 -0.03249 -0.02028 -0.00172 0.00104 0.01066 0.02114 0.02513 0.04655 0.07472 0.07859 0.08326 0.09220 0.09748 0.10058 0.10717 0.12165 0.12500 0.13189 0.13794 0.14059 0.14291 0.14780 0.15301 0.15509 0.16047 0.16554 0.16907 0.17512 0.18162 0.19210 0.19587 0.20424 0.20754 0.21417 0.23087 0.23778 0.24682 0.25296 0.25590 0.26150 0.26504 0.26752 0.27792 0.28391 0.28714 0.29212 0.30394 0.31206 0.32101 0.33124 0.33292 0.33936 0.34342 0.34732 0.34895 0.36444 0.36577 0.37132 0.37335 0.38458 0.38977 0.39032 0.39516 0.40614 0.41027 0.42207 0.43339 0.44258 0.44503 0.45404 0.46603 0.47017 0.48002 0.48903 0.50707 0.51005 0.51867 0.52846 0.53962 0.55985 0.57528 0.59057 0.59729 0.60190 0.60373 0.61256 0.62439 0.63287 0.63825 0.65137 0.65455 0.66318 0.69588 0.70933 0.71889 0.73307 0.74106 0.75090 0.75982 0.76178 0.78331 0.78646 0.79931 0.80560 0.81198 0.82321 0.83698 0.84407 0.87182 0.87519 0.88333 0.89666 0.90792 0.93685 0.94429 0.95925 0.97964 0.99085 1.00103 1.00703 1.02652 1.03383 1.03676 1.04495 1.05277 1.05972 1.07637 1.08294 1.08917 1.10797 1.13002 1.14893 1.17028 1.18672 1.21492 1.22975 1.26017 1.33211 1.33942 1.35628 1.41647 1.43939 1.47654 1.58083 1.61113 1.67697 1.71419 5.04810 5.08056 5.12916 5.14790 5.14918 5.24331 7.36602 7.37868 22.27101 22.34140 22.38965 22.50963 22.51901 22.55056 22.55574 22.59309 22.59381 22.63489 22.64452 22.68211 22.75845 31.44350 31.50107 41.42021 41.42960 41.44577 41.51081 41.55080 191.60080 191.61885 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 N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 1.001747 0.176684 -0.449428 -0.480693 -0.546823 -0.302655 -0.206606 -0.430203 -0.681306 -0.134388 -0.362432 -0.681048 -0.054386 0.140867 0.394748 -0.184290 -0.254673 0.455140 -0.350878 -0.395373 -0.799454 -0.841651 0.305389 0.275987 0.248950 0.257104 0.261996 0.342478 0.339583 0.306314 0.291358 0.245542 0.245326 0.237015 0.240662 0.228196 0.256353 0.252920 0.257535 0.394392 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 O N N C C C C C C C C C C C C C 1.001747 0.176684 -0.055035 -0.480693 -0.546823 -0.302655 -0.206606 -0.087725 -0.341723 0.171000 0.162506 -0.161947 -0.054386 0.140867 0.394748 0.122024 0.036685 0.455140 -0.105336 -0.150048 -0.093582 -0.074842 0.00000 -3.95163800e-01 1.64734758e+00 1.36592399e+00 2.66819391e+02 -2.70726069e+01 1.88206885e+02 3.11274890e+00 -1.50702262e+01 1.97988953e+02 -8.3858 -4.4521 -0.0016 0.0005 0.0011 4.2427 14.2752 15.6618 24.5224 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 13.8231 15.3274 24.1851 31.7218 32.9897 43.7848 47.4300 61.7081 68.2065 86.1861 93.8276 106.9635 120.1268 133.9168 142.8635 158.1257 190.2104 195.7235 202.1991 229.3343 248.2047 264.9389 280.5725 302.8330 314.1930 317.8706 348.6489 383.5736 397.7562 407.7461 421.7003 449.0870 498.3562 526.8117 536.1196 554.6401 583.9090 617.7593 620.7653 659.7742 664.7906 689.9000 704.7488 705.9178 730.7126 758.4197 776.1318 789.4829 816.3210 824.9795 836.8451 842.2032 901.9994 956.6078 958.9531 962.5084 979.2122 980.2272 986.3117 992.5442 996.9481 1006.4797 1050.4183 1050.6961 1068.0837 1075.6420 1114.9205 1123.0661 1167.0057 1180.6161 1188.9722 1218.4307 1221.0996 1261.7647 1276.7722 1285.0974 1300.9325 1314.3126 1342.8907 1352.0659 1359.3307 1382.1535 1392.0008 1403.5791 1449.9198 1454.6889 1461.3254 1468.7634 1469.0247 1470.7206 1472.3984 1476.6186 1592.0349 1595.6257 1603.6946 1679.1774 2983.4190 2996.3561 3000.4252 3009.5419 3020.1601 3063.1022 3063.8032 3090.2104 3092.3968 3112.2066 3129.9173 3139.1857 3141.2188 3165.1527 3185.9468 3498.1450 3527.1013 3554.3731 6.3905 4.9426 3.8312 1.4932 2.3144 5.1613 6.9611 7.3016 4.8991 5.5630 3.2484 3.8237 6.4241 6.5877 4.2421 1.0949 6.2736 6.0655 4.8671 8.5666 6.6406 6.2557 3.8755 5.3136 4.2355 4.2234 1.2952 3.8440 6.1735 2.8907 9.1448 4.3552 2.9258 2.6985 3.5681 1.5293 5.5311 1.6709 6.4114 5.3657 6.2035 4.2154 9.4785 3.2905 5.3055 2.5334 4.9514 1.5881 5.7989 1.5849 3.6028 1.2489 3.0076 1.3335 3.3513 1.6465 1.4479 1.3883 2.6410 1.9864 1.9924 2.6876 1.6433 2.3133 2.8275 1.8502 2.3760 1.3279 1.2551 1.9369 1.1470 3.0815 1.2855 1.2819 1.3992 1.2048 1.2560 1.7298 1.2303 1.6633 1.4740 5.3833 2.7192 1.3149 1.0538 1.0902 1.0685 1.9507 1.1056 1.0489 2.2608 1.1122 6.2704 6.5377 7.2626 9.1724 1.0376 1.0545 1.0314 1.0736 1.0688 1.0973 1.1049 1.1058 1.0992 1.1058 1.1022 1.0901 1.0896 1.0961 1.0952 1.0789 1.0644 1.0782 0.0007 0.0007 0.0013 0.0009 0.0015 0.0058 0.0092 0.0164 0.0134 0.0243 0.0168 0.0258 0.0546 0.0696 0.0510 0.0161 0.1337 0.1369 0.1172 0.2655 0.2410 0.2587 0.1797 0.2871 0.2463 0.2514 0.0928 0.3332 0.5755 0.2832 0.9581 0.5175 0.4281 0.4413 0.6042 0.2772 1.1111 0.3757 1.4557 1.3762 1.6153 1.1821 2.7737 0.9661 1.6690 0.8586 1.7573 0.5832 2.2768 0.6355 1.4865 0.5219 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