Gaussian 09 GINC-KIMIK2156 CBGUSER 000162241 EM64L-G09RevD.01 4-Sep-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 415.1665999999998 0 1 AuxInfo=1/0/N:16,22,23,17,18,25,27,21,13,26,15,20,24,19,12,14,2,1,11,10,9,8,4,5,6,7,3/E:(2,3)(4,5)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,19.2,20.2,21.2,23.1,25.1,26.1/rA:39ClClSO1OO1O1NN2N2N2CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3;s3;s3;;s8;;s10;s10;s9s12;s4s8s12;s8;s13;s15;s15;s11;s3;s19s20;s17;s18;s1s19;s20;s2s22s23;s24s25;s12;s16;s16;s16;s17;s18;s21;s22;s23;s25;s27;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13821.inp" -scrdir="/scratch/" chk=000162241.chk nprocshared=12 mem=21GB #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 000162241 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 35 35 32 16 16 16 16 14 14 14 14 12 12 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 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 0 0 0 0 2 2 2 2 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 3 3 4 5 8 8 8 9 10 10 11 12 12 12 13 15 15 16 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 25 25 27 24 26 5 6 7 20 14 39 9 14 15 13 11 12 19 13 14 28 16 17 18 29 30 31 22 32 23 33 21 24 21 25 34 26 35 26 36 27 27 37 38 1.7265 1.7208 1.6349 1.4557 1.4548 1.746 1.2196 0.9861 1.3784 1.4051 1.3856 1.2953 1.2531 1.4521 1.405 1.491 1.5008 1.0942 1.4897 1.3996 1.3996 1.093 1.093 1.0929 1.3948 1.0814 1.395 1.0868 1.3931 1.3929 1.3949 1.3947 1.0872 1.395 1.0871 1.3949 1.0871 1.395 1.3949 1.0863 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 7 3 9 9 14 8 11 10 10 10 10 13 13 14 9 9 12 4 4 8 8 8 17 13 13 13 29 29 30 15 15 22 15 15 23 11 11 21 3 3 21 19 19 20 17 17 26 18 18 26 1 1 19 20 20 27 2 2 22 24 24 25 3 3 3 3 3 3 5 8 8 8 9 10 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 6 7 20 7 20 20 39 14 15 15 13 12 19 13 14 28 14 28 28 12 16 16 8 12 12 17 18 18 29 30 31 30 31 31 22 32 32 23 33 33 21 24 24 21 25 25 20 34 34 26 35 35 26 36 36 19 27 27 27 37 37 22 23 23 25 38 38 106.9489 108.0818 105.2302 120.6512 107.9954 106.9494 115.3835 113.4105 119.472 127.114 107.0611 112.1065 110.1416 108.695 108.0538 115.2216 101.5219 110.7323 111.6922 113.5942 123.8911 122.513 129.0836 126.4946 104.4121 120.336 120.338 119.326 109.3536 110.375 109.5812 109.2168 109.1546 109.1393 120.3379 124.0515 115.6107 120.3398 121.9294 117.7307 118.5426 121.1851 120.2723 120.0215 119.976 120.0025 119.8633 119.4524 120.6833 120.0092 119.2688 120.722 119.9983 119.2211 120.7806 121.4638 118.6769 119.8593 120.001 121.3304 118.6669 120.0037 120.0075 119.9888 120.0017 120.8947 119.1035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 20 5 5 6 6 7 7 14 15 9 9 15 15 9 9 14 14 8 8 12 11 11 11 10 10 10 10 14 14 28 28 10 10 13 13 28 28 9 9 9 12 12 12 8 8 18 18 8 8 17 17 15 15 32 32 15 15 33 33 11 11 24 24 11 11 21 21 3 3 25 25 3 3 21 21 17 17 35 35 18 18 36 36 1 1 19 19 20 20 37 37 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 5 5 5 20 20 20 20 20 20 9 9 14 14 14 14 15 15 15 15 13 13 11 12 12 12 19 19 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 23 23 23 23 21 21 21 21 24 24 24 24 21 21 21 21 25 25 25 25 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 39 39 39 21 25 21 25 21 25 13 13 4 12 4 12 17 18 17 18 12 16 19 13 14 28 21 24 9 16 9 16 9 16 4 8 4 8 4 8 29 30 31 29 30 31 22 32 22 32 23 33 23 33 26 35 26 35 26 36 26 36 20 34 20 34 1 27 1 27 19 34 19 34 27 37 27 37 2 23 2 23 2 22 2 22 25 38 25 38 24 38 24 38 -52.8763 175.8124 61.813 -90.0442 89.9955 23.9163 -156.0439 155.1683 -24.792 -0.1456 -179.5089 -178.8258 0.086 0.479 179.3909 179.2621 -0.7105 -0.0051 -179.9778 0.1439 -179.4017 179.94 155.4467 -95.1578 30.5226 90.0071 -90.042 113.6678 -66.7794 -0.0906 179.4622 -118.8087 60.7441 64.7119 -114.2374 178.9488 -0.0006 -63.0229 118.0277 123.3005 3.1288 -117.0917 -56.2058 -176.3775 63.402 -179.9721 0.048 0.0008 -179.979 179.9721 -0.0396 -0.0008 179.9875 -0.009 -179.9985 179.9725 -0.017 0.009 179.9983 -179.9798 0.0095 179.9491 -0.4219 -0.0022 179.6268 0.003 -179.9517 179.953 -0.0016 -179.9549 0.4207 0.0053 -179.619 179.9557 -0.5238 -0.0046 179.5159 179.9798 0.0172 -0.031 -179.9935 -179.9798 -0.0172 0.0311 179.9937 -179.9536 0.1542 0.0024 -179.8898 0.0007 179.8949 -179.5325 0.3616 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 211 234 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 39 39 39 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= 19701 NPrTT= 99390 LenC2= 14649 LenP2D= 44119. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 5.06D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00080 0.00131 0.00237 0.00510 0.00903 0.00988 0.01178 0.01622 0.01740 0.01773 0.01807 0.02049 0.02100 0.02111 0.02122 0.02137 0.02144 0.02155 0.02155 0.02156 0.02156 0.02157 0.02160 0.02167 0.02191 0.02217 0.02300 0.02382 0.02645 0.06245 0.06678 0.07323 0.07443 0.07715 0.08856 0.10350 0.11759 0.12127 0.13859 0.15457 0.15570 0.15872 0.15931 0.15994 0.16000 0.16002 0.16008 0.16019 0.16019 0.16045 0.17200 0.19252 0.20102 0.21982 0.22010 0.22477 0.22997 0.23057 0.23772 0.24414 0.24598 0.24852 0.24990 0.25001 0.25067 0.25663 0.26147 0.27487 0.29208 0.30568 0.31140 0.32207 0.32931 0.33510 0.33716 0.34375 0.34466 0.34477 0.34496 0.34901 0.35121 0.35149 0.35154 0.35191 0.35261 0.35333 0.35744 0.37673 0.39996 0.42188 0.42222 0.42540 0.42997 0.44462 0.45154 0.45944 0.46252 0.46454 0.46508 0.46544 0.47232 0.47731 0.48895 0.50163 0.50424 0.54486 0.65056 0.66288 0.84619 0.92134 0.95619 RFO step: Lambda=-2.29775140D-08. 1 2 0.00057633 0.00000021 0.00000011 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 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 3.40806 3.44538 3.50622 3.05548 3.05658 3.54862 2.36875 1.89285 2.71728 2.65977 2.69953 2.48994 2.45547 2.79531 2.71564 2.87911 2.95289 2.09767 2.82467 2.68366 2.68142 2.09011 2.08113 2.09090 2.66583 2.06311 2.66255 2.06277 2.68927 2.68758 2.63129 2.65979 2.06983 2.65951 2.06671 2.66129 2.06657 2.66735 2.66250 2.06771 2.06543 1.90155 1.90211 1.65902 2.10942 1.92555 1.91253 1.88399 1.96948 2.06300 2.25065 1.88539 1.94628 1.99262 1.95126 1.93306 1.93654 1.77399 1.96596 1.89629 1.96832 2.13808 2.17673 2.23781 2.21841 1.82673 2.10628 2.07823 2.09868 1.94003 1.92870 1.92420 1.90216 1.86804 1.89924 2.08742 2.09978 2.09598 2.09343 2.08600 2.10375 2.15427 2.05848 2.07024 2.06312 2.05127 2.16868 2.06182 2.07942 2.14188 2.08542 2.09425 2.10352 2.08091 2.09875 2.10353 2.10205 2.05754 2.12352 2.05213 2.10916 2.12181 2.08238 2.08030 2.12051 2.08991 2.09005 2.10321 1.10410 -1.23048 3.08539 -1.56079 1.59623 0.40027 -2.72589 2.76390 -0.36226 -0.00170 3.12987 -3.13860 0.02531 0.01435 -3.10493 3.12797 -0.01478 -0.02549 3.11494 -0.02451 3.10683 3.10648 2.37029 -1.94797 0.15956 -0.12199 3.04082 2.10058 -1.03051 0.03810 -3.09298 -1.98795 1.16415 1.05240 -2.11118 3.12790 -0.03568 -1.07885 2.04075 2.15606 0.04171 -2.05853 -0.99702 -3.11138 1.07157 3.13976 -0.00067 -0.00066 -3.14109 -3.14042 0.00384 0.00002 -3.13891 0.00037 -3.14156 3.14081 -0.00113 0.00090 -3.14009 3.13980 -0.00119 -3.12838 0.02459 -0.00814 -3.13835 -0.02302 3.13119 3.13874 0.00977 -3.11923 0.01055 0.00581 3.13559 3.12069 -0.00700 -0.00445 -3.13214 -3.14135 0.00057 0.00058 -3.14068 3.14071 -0.00121 -0.00149 3.13978 -3.13780 0.00780 -0.00852 3.13708 0.00556 -3.14007 3.13314 -0.01249 0.00001 -0.00002 -0.00002 -0.00005 0.00002 0.00005 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00004 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00003 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00023 -0.00011 -0.00010 0.00002 0.00006 0.00001 0.00005 -0.00016 -0.00013 -0.00015 -0.00012 0.00012 0.00008 0.00007 -0.00067 -0.00066 -0.00059 0.00006 0.00006 -0.00007 -0.00003 -0.00008 -0.00004 -0.00015 -0.00012 0.00005 0.00001 0.00005 0.00001 0.00005 0.00001 0.00013 0.00012 0.00014 0.00010 0.00009 0.00010 0.00004 0.00003 0.00001 0.00001 -0.00003 -0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00003 0.00001 -0.00011 0.00002 -0.00012 0.00002 -0.00005 -0.00003 -0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00007 0.00008 -0.00006 -0.00004 0.00006 0.00005 0.00005 0.00003 0.00005 -0.00004 -0.00005 -0.00015 0.00001 0.00028 0.00000 0.00001 -0.00005 0.00007 -0.00003 0.00000 -0.00010 0.00006 0.00000 0.00003 -0.00007 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00005 0.00007 0.00003 -0.00008 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00005 0.00007 0.00000 0.00000 -0.00009 0.00000 0.00014 0.00006 0.00000 -0.00008 -0.00010 -0.00001 0.00001 0.00001 0.00002 0.00004 0.00004 0.00003 -0.00003 -0.00004 0.00002 -0.00010 0.00012 -0.00002 0.00000 0.00002 -0.00005 0.00006 -0.00001 0.00002 0.00000 -0.00002 0.00002 -0.00002 0.00003 0.00000 -0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00004 -0.00002 -0.00002 -0.00006 0.00001 0.00005 -0.00001 0.00004 -0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00004 0.00007 -0.00004 0.00001 0.00001 -0.00002 0.00000 0.00005 -0.00005 0.00047 0.00047 0.00051 0.00015 0.00024 0.00011 0.00020 0.00011 0.00020 -0.00015 0.00004 0.00006 0.00008 -0.00015 -0.00013 -0.00014 -0.00013 0.00009 0.00009 0.00016 0.00016 0.00013 -0.00097 -0.00095 -0.00084 0.00041 0.00030 -0.00011 -0.00012 -0.00010 -0.00011 -0.00021 -0.00022 0.00000 -0.00003 0.00003 0.00001 -0.00002 -0.00005 0.00021 0.00021 0.00023 0.00022 0.00022 0.00024 0.00004 0.00003 0.00004 0.00002 -0.00003 -0.00001 -0.00002 0.00000 -0.00003 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00007 -0.00010 0.00004 0.00001 0.00011 0.00011 0.00001 0.00001 0.00004 0.00008 -0.00005 -0.00002 -0.00008 -0.00005 0.00001 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00002 -0.00005 -0.00004 -0.00005 -0.00004 0.00004 0.00003 0.00001 0.00000 3.40811 3.44535 3.50617 3.05534 3.05659 3.54890 2.36875 1.89286 2.71723 2.65984 2.69950 2.48995 2.45538 2.79537 2.71564 2.87913 2.95283 2.09768 2.82466 2.68367 2.68143 2.09012 2.08114 2.09090 2.66582 2.06311 2.66254 2.06277 2.68922 2.68765 2.63132 2.65971 2.06983 2.65952 2.06671 2.66130 2.06657 2.66730 2.66256 2.06771 2.06543 1.90146 1.90211 1.65917 2.10947 1.92554 1.91244 1.88389 1.96947 2.06301 2.25066 1.88541 1.94632 1.99266 1.95129 1.93303 1.93650 1.77400 1.96586 1.89641 1.96830 2.13808 2.17676 2.23776 2.21846 1.82673 2.10629 2.07823 2.09867 1.94005 1.92868 1.92423 1.90216 1.86803 1.89922 2.08742 2.09976 2.09600 2.09344 2.08599 2.10375 2.15431 2.05846 2.07023 2.06306 2.05128 2.16873 2.06181 2.07946 2.14185 2.08544 2.09424 2.10351 2.08092 2.09873 2.10353 2.10204 2.05755 2.12353 2.05210 2.10923 2.12177 2.08239 2.08031 2.12049 2.08992 2.09010 2.10316 1.10457 -1.23001 3.08590 -1.56064 1.59647 0.40038 -2.72569 2.76401 -0.36207 -0.00186 3.12991 -3.13854 0.02540 0.01419 -3.10506 3.12784 -0.01491 -0.02540 3.11503 -0.02436 3.10700 3.10661 2.36932 -1.94892 0.15872 -0.12158 3.04112 2.10047 -1.03063 0.03800 -3.09309 -1.98816 1.16393 1.05239 -2.11121 3.12793 -0.03567 -1.07887 2.04071 2.15627 0.04192 -2.05830 -0.99680 -3.11115 1.07182 3.13980 -0.00064 -0.00062 -3.14107 -3.14045 0.00383 0.00000 -3.13891 0.00034 -3.14158 3.14079 -0.00113 0.00089 -3.14010 3.13977 -0.00121 -3.12845 0.02449 -0.00810 -3.13834 -0.02291 3.13130 3.13875 0.00978 -3.11918 0.01063 0.00576 3.13557 3.12060 -0.00705 -0.00444 -3.13210 -3.14135 0.00057 0.00057 -3.14069 3.14073 -0.00119 -0.00147 3.13980 -3.13785 0.00776 -0.00857 3.13704 0.00560 -3.14004 3.13315 -0.01249 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000008 0.002696 0.000576 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.561050e-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 R41 1 2 3 3 3 3 4 5 8 8 8 9 10 10 11 12 12 12 13 15 15 16 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 25 25 27 24 26 5 6 7 20 14 39 9 14 15 13 11 12 19 13 14 28 16 17 18 29 30 31 22 32 23 33 21 24 21 25 34 26 35 26 36 27 27 37 38 1.8035 1.8232 1.8554 1.6169 1.6175 1.8779 1.2535 1.0017 1.4379 1.4075 1.4285 1.3176 1.2994 1.4792 1.4371 1.5236 1.5626 1.11 1.4948 1.4201 1.4189 1.106 1.1013 1.1065 1.4107 1.0918 1.409 1.0916 1.4231 1.4222 1.3924 1.4075 1.0953 1.4074 1.0937 1.4083 1.0936 1.4115 1.4089 1.0942 1.093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 6 6 7 3 9 9 14 8 11 10 10 10 10 13 13 14 9 9 12 4 4 8 8 8 17 13 13 13 29 29 30 15 15 22 15 15 23 11 11 21 3 3 21 19 19 20 17 17 26 18 18 26 1 1 19 20 20 27 2 2 22 24 24 25 3 3 3 3 3 3 5 8 8 8 9 10 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 6 7 20 7 20 20 39 14 15 15 13 12 19 13 14 28 14 28 28 12 16 16 8 12 12 17 18 18 29 30 31 30 31 31 22 32 32 23 33 33 21 24 24 21 25 25 20 34 34 26 35 35 26 36 36 19 27 27 27 37 37 22 23 23 25 38 38 108.9506 108.983 95.0549 120.8607 110.3258 109.5798 107.9449 112.8429 118.2013 128.9528 108.0251 111.5134 114.1686 111.7991 110.7562 110.9555 101.6419 112.6415 108.6492 112.7764 122.5031 124.7177 128.217 127.1055 104.6639 120.6807 119.0735 120.2457 111.1557 110.5063 110.2484 108.9859 107.0309 108.8187 119.6003 120.3088 120.091 119.9447 119.519 120.5361 123.4308 117.9421 118.6163 118.2081 117.529 124.2565 118.1339 119.1422 122.7205 119.4856 119.9916 120.5228 119.2274 120.2494 120.5232 120.4387 117.8886 121.6689 117.5786 120.8457 121.5707 119.3115 119.1922 121.4963 119.7432 119.7513 120.505 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 7 20 5 5 6 6 7 7 14 15 9 9 15 15 9 9 14 14 8 8 12 11 11 11 10 10 10 10 14 14 28 28 10 10 13 13 28 28 9 9 9 12 12 12 8 8 18 18 8 8 17 17 15 15 32 32 15 15 33 33 11 11 24 24 11 11 21 21 3 3 25 25 3 3 21 21 17 17 35 35 18 18 36 36 1 1 19 19 20 20 37 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 5 5 5 20 20 20 20 20 20 9 9 14 14 14 14 15 15 15 15 13 13 11 12 12 12 19 19 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 23 23 23 23 21 21 21 21 24 24 24 24 21 21 21 21 25 25 25 25 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 39 39 39 21 25 21 25 21 25 13 13 4 12 4 12 17 18 17 18 12 16 19 13 14 28 21 24 9 16 9 16 9 16 4 8 4 8 4 8 29 30 31 29 30 31 22 32 22 32 23 33 23 33 26 35 26 35 26 36 26 36 20 34 20 34 1 27 1 27 19 34 19 34 27 37 27 37 2 23 2 23 2 22 2 22 25 38 25 38 24 38 24 63.26 -70.5014 176.7801 -89.4266 91.4575 22.934 -156.1818 158.3597 -20.7561 -0.0976 179.3284 -179.8285 1.4504 0.822 -177.8991 179.2197 -0.8468 -1.4605 178.473 -1.4046 178.0085 177.9885 135.8079 -111.6106 9.142 -6.9894 174.2262 120.3542 -59.0436 2.1831 -177.2147 -113.9011 66.7011 60.2979 -120.962 179.2156 -2.0443 -61.8135 116.9266 123.5332 2.3897 -117.945 -57.1252 -178.2687 61.3967 179.895 -0.0385 -0.0377 -179.9712 -179.9329 0.2201 0.0009 -179.8461 0.0212 -179.9983 179.9549 -0.0646 0.0516 -179.9137 179.8971 -0.0682 -179.2432 1.4089 -0.4665 -179.8144 -1.3189 179.404 179.8367 0.5596 -178.7185 0.6045 0.3329 179.6559 178.8021 -0.4012 -0.2552 -179.4585 -179.9862 0.0325 0.0334 -179.9479 179.9496 -0.0691 -0.0852 179.8961 -179.783 0.4467 -0.4882 179.7415 0.3187 -179.9128 179.5159 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 415.1665999999998 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4.969920 8.890011 2.235141 8.396315 8.436851 10.485750 2.715116 4.142571 5.029333 5.787469 4.294418 4.823777 2.732066 2.184849 6.312428 1.091750 3.451853 6.761321 8.160968 6.953108 2.174017 3.929339 7.860216 9.110393 3.425517 8.963209 4.763540 6.848575 6.704833 6.786846 0.000000 9.695040 4.972019 9.856652 4.979199 10.095115 8.831693 11.380630 2.667719 2.405396 5.681786 6.859018 4.665171 3.704420 4.073353 2.175142 4.539606 3.446468 1.091571 7.965259 9.339176 8.023846 3.923184 2.177049 9.265654 10.482964 3.425529 10.436379 5.331460 5.288706 4.152152 5.251079 4.348545 0.000000 4.983390 10.404090 2.964260 4.725404 3.573211 2.750146 4.446875 5.203769 5.248385 2.457234 2.759023 3.869919 4.523903 4.447789 6.289248 4.920679 6.751251 7.210514 2.177853 2.187989 1.095304 7.998092 8.387912 3.437988 3.472298 8.721632 3.940530 4.587594 5.483808 5.735670 4.214458 6.350482 7.174319 0.000000 10.712971 2.927905 10.878508 4.738437 10.227912 10.282417 12.487080 4.645866 5.887583 7.428444 8.268211 6.652520 6.876600 5.119173 3.439572 8.297268 2.174529 3.925313 9.198124 10.394674 9.248445 1.093655 3.445910 10.324274 11.416394 2.177185 11.373282 7.140909 8.907041 8.448696 8.842159 2.504764 5.016835 8.542642 0.000000 11.891346 2.925992 11.689606 6.506772 11.669654 10.616839 13.255383 4.627604 4.836585 7.893993 9.059531 6.907011 6.153844 5.952544 3.441838 7.053951 3.931149 2.175664 10.124778 11.351477 10.086736 3.445697 1.093582 11.439196 12.547298 2.177980 12.575428 7.540671 7.782476 6.619096 7.737041 5.022899 2.514482 9.180207 4.346485 0.000000 4.951652 14.519739 2.927863 8.202447 3.582552 4.408807 2.664975 9.307785 9.379852 6.077253 5.386582 7.509876 8.411828 8.260708 10.448811 8.495546 10.714625 11.492087 3.951056 2.181186 3.456066 11.969072 12.667364 3.442297 1.094186 12.870865 2.190109 7.751279 8.668724 9.421170 7.657683 10.075480 11.477462 4.364434 12.329683 13.507673 0.000000 2.870892 14.596190 4.997372 7.715579 5.495163 6.219137 5.116757 9.031285 9.117315 5.726860 4.621976 6.920271 8.005205 7.819930 10.287067 8.084904 10.554963 11.422032 3.457704 3.410725 3.938137 11.898185 12.671185 2.172112 2.177861 12.872009 1.092979 6.791647 7.953469 9.128912 7.446384 9.837299 11.408424 5.033357 12.259982 13.561439 2.536650 0.000000 7.880959 12.483223 2.364543 7.801951 1.001654 3.027647 3.084066 8.715889 9.079012 6.612171 6.676260 7.929844 8.645905 7.999883 9.383131 9.139167 9.388785 10.300588 5.631469 3.659626 4.372621 10.309518 11.143831 6.152712 4.423056 11.135667 5.656056 8.639744 9.778690 9.827962 8.378873 8.864153 10.492002 4.309941 10.523872 11.933653 4.364584 6.432287 0.000000 0.2299090 0.0563197 0.0503221 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= 281 281 281 281 281 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 19701 NPrTT= 99390 LenC2= 14406 LenP2D= 43042. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 5.79D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 282 282 282 282 282 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -2452.19248701052 -2452.33896461654 -0.146477606024 -2450.94513231499 1.393832301555 -2452.54894818158 -1.603815866592 -2452.77214904489 -0.223200863307 -2452.88381240029 -0.111663355407 -2452.94412225619 -0.060309855893 -2452.95742528619 -0.013303030000 -2452.95934652579 -0.001921239607 -2452.95965380370 -0.000307277908 -2452.95971600877 -0.000062205068 -2452.95974030122 -0.000024292446 -2452.95974219020 -0.000001888979 -2452.95965422358 0.000087966617 -2452.95965445681 -0.000000233228 -2452.95965456050 -0.000000103688 -2452.95965503591 -0.000000475410 -2452.95965508791 -0.000000052009 -2452.95965509176 -0.000000003851 -2452.95965509202 -0.000000000253 -2452.95965509206 -0.000000000045 -2452.95965509205 0.000000000015 -2452.95965509 22 2.447418884039e+03 -1.133965537914e+04 3.659499804797e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1302893725. IVT= 327724 IEndB= 327724 NGot= 2818572288 MDV= 1531909284 LenX= 1531909284 LenY= 1531807719 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= 50721 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.36488026e+00 -9.27430154e-01 -4.19271287e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 17 17 16 8 8 8 8 7 7 7 7 6 6 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 0.030952066 0.019288024 0.005994222 0.041603697 0.016566755 -0.011927749 0.069377719 0.029007677 -0.013153242 0.003556844 0.044293926 0.022755800 0.008075587 -0.028385690 -0.081694506 -0.004873818 -0.122364795 0.117767166 -0.124238331 0.098228531 -0.027057611 -0.000588793 0.022593585 0.010662498 0.007654490 -0.023574441 -0.014890044 0.022896818 -0.019405170 -0.025248131 -0.016745797 0.010114834 0.035601732 -0.000782353 -0.020878722 -0.002044951 -0.019607170 -0.027798059 -0.001824998 0.011870976 -0.019822211 -0.011890477 0.009940126 0.005452073 -0.001621777 0.008994400 0.003956554 -0.002064370 0.005116010 0.015841678 0.005952027 0.004384236 -0.012052376 -0.008276827 -0.015985837 0.006396358 -0.000998301 0.043377572 0.024224549 0.002723138 -0.005261140 -0.010213738 0.000122593 0.001879379 0.004591418 0.001460084 0.002202555 -0.005861030 -0.004248668 -0.019745347 -0.000776569 -0.006125907 -0.007676339 0.008058768 -0.007691829 -0.023838643 -0.009025570 0.007041253 -0.005927307 0.004663939 -0.002583513 -0.004870660 0.004589704 0.009422791 -0.004820993 -0.005600286 0.005418360 0.001988728 -0.004132314 -0.003077178 -0.008339354 -0.000056717 -0.002906471 -0.008749872 -0.001593247 0.003586888 -0.005353449 -0.002578303 0.001172633 -0.000861247 -0.004793525 0.003927442 0.002200544 0.004159431 0.001125480 0.003795242 -0.001771214 -0.002901156 -0.006483368 -0.000009894 -0.001415053 0.002393064 0.004182929 -0.000707964 0.002489763 -0.005516866 -0.000383380 0.124238331 0.027233533 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2453.06969156289 -2453.07003230966 -0.000340746776 -2453.07002893166 0.000003378007 -2453.07003404126 -0.000005109602 -2453.07025868814 -0.000224646877 -2453.07025120030 0.000007487832 -2453.07025952571 -0.000008325407 -2453.07025934870 0.000000177006 -2453.07025962369 -0.000000274982 -2453.07025969703 -0.000000073341 -2453.07025969908 -0.000000002051 -2453.07025969914 -0.000000000064 -2453.07025969925 -0.000000000110 -2453.07025969925 -0.000000000001 -2453.07025970 14 2.444363551398e+03 -1.111606542738e+04 3.550498708703e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1302893725. IVT= 327724 IEndB= 327724 NGot= 2818572288 MDV= 1531909284 LenX= 1531909284 LenY= 1531807719 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= 50721 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 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74385 1.22399 0.97495 1.00972 1.09688 0.92068 1.80334 1.79974 1.78404 0.22686 0.22768 0.22872 0.93537 0.88361 0.68594 0.93188 0.90106 0.59282 0.74383 1.22402 0.97459 1.01038 1.08804 0.92809 1.78717 1.80317 1.79719 0.22863 0.22728 0.22815 0.72387 0.92876 0.84821 0.67190 0.96778 0.87400 0.74108 1.22731 0.97827 1.00467 1.16451 0.54155 1.79655 1.79542 1.79777 0.20786 0.20935 0.20967 0.70733 0.67613 0.70157 0.28710 0.41808 0.54017 1.13254 0.85912 0.97949 0.85607 1.23568 1.04137 1.09242 0.41234 0.21444 0.37158 1.13266 0.85919 0.96557 0.95908 1.29184 1.02987 1.01490 0.55827 0.44213 0.31022 1.13289 0.85884 0.98568 1.01258 1.07440 0.97792 1.20095 0.41225 0.35427 0.48354 1.13289 0.85884 0.98525 1.01184 0.81389 1.21870 1.22187 0.27629 0.48203 0.49438 1.15927 0.83089 0.83203 0.74724 1.03245 0.91552 1.10307 0.19949 0.10139 0.35348 1.16007 0.82989 0.91451 0.81568 1.01153 0.93015 0.87999 0.14683 0.13838 0.19993 1.16006 0.82999 0.90878 0.88998 0.88965 0.87068 1.04508 0.02603 0.19918 0.23070 1.16003 0.82988 0.91356 0.85231 0.90296 0.86012 1.06325 0.04922 0.18522 0.22572 1.17427 0.81387 0.73184 0.68456 0.82847 0.89047 0.92617 0.06088 0.07624 0.25158 1.17444 0.81404 0.77725 0.34268 0.84357 0.90128 0.79695 0.04161 -0.02166 0.09143 1.17451 0.81408 0.78973 0.24342 0.83753 0.85835 0.79503 0.11994 0.07172 0.12007 1.17436 0.81413 0.76599 0.29008 0.80732 0.95464 0.82271 -0.02812 -0.16560 0.12410 1.17416 0.81435 0.72554 0.71481 0.93375 0.89265 0.92206 0.22076 0.16625 0.19714 1.17435 0.81410 0.75215 0.55382 0.89748 0.92552 0.80299 0.11000 0.12930 0.17265 1.17435 0.81408 0.75206 0.55086 0.87588 0.93194 0.81686 0.08242 0.17696 0.19654 1.17436 0.81394 0.76810 0.32363 0.85165 0.84580 0.89192 -0.00740 0.10270 -0.06927 1.17442 0.81386 0.75020 0.59142 0.93582 0.85735 0.78841 -0.03131 0.18112 -0.03011 1.17436 0.81396 0.75633 0.57219 0.92642 0.79428 0.89746 0.06877 0.18273 0.08016 1.17438 0.81407 0.75318 0.53638 0.87570 0.92650 0.81422 0.02974 0.09133 0.18959 1.17438 0.81408 0.75296 0.52937 0.89339 0.91724 0.80642 0.09979 0.04567 0.15077 1.17451 0.81386 0.74891 0.72531 0.93724 0.81123 0.78064 0.12748 0.18824 0.00133 1.17440 0.81404 0.75959 0.55539 0.94460 0.77502 0.88721 0.16645 0.13110 0.02475 1.17450 0.81400 0.75055 0.64975 0.77472 0.94737 0.81264 0.02410 -0.00023 0.17000 1.17438 0.81408 0.75678 0.51939 0.90457 0.81324 0.89848 0.04392 0.20567 0.04671 0.49854 0.20398 0.50442 0.25428 0.50506 0.23870 0.50258 0.24073 0.50591 0.19215 0.50984 0.20392 0.49782 0.17473 0.51081 0.23185 0.51111 0.23176 0.50449 0.20052 0.50827 0.21544 0.47237 0.13984 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 Cl Cl S O O O O N N N N C C 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 0.028870 -0.055061 0.995607 -0.195066 -0.563731 -0.493337 -0.495983 -0.274827 -0.026957 -0.050122 -0.042271 -0.438347 0.238413 0.175635 0.440412 -0.761482 -0.332358 -0.371942 0.304574 -0.031180 -0.266663 -0.205086 -0.184072 -0.308738 -0.232550 -0.117407 -0.177205 0.297484 0.241293 0.256232 0.256688 0.301948 0.286240 0.327455 0.257336 0.257131 0.294990 0.276283 0.387794 0.00000 -7.01430079e-01 -2.90241839e-01 1.47860907e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7829 -0.7377 3.7582 4.2246 -194.2750 -175.6206 -173.0921 -16.5106 -3.8447 -12.6603 -13.2791 5.3753 7.9038 -16.5106 -3.8447 -12.6603 -102.4961 -12.1650 91.7445 39.3948 82.3747 165.0532 -22.5728 25.3401 59.0095 15.8564 -22170.0682 -1743.1700 -3741.0283 232.9270 401.3208 833.8202 -230.6157 1045.1928 -338.5640 -3535.5391 -4302.5282 -987.6290 -166.1373 112.5164 194.2907 0 -2453.0702597 4.357E-9 1.8E-5 -9.8726839,3.9963891,5.8762948,-12.27524,-2.8584229,-9.4126508 C01 [X(C16H12Cl2N4O4S1)] -0.7014301 -0.2902418 1.4786091 @ 0.000001488 0.000005475 0.000004925 -0.000013481 -0.000004291 0.000011138 0.000053642 -0.000035506 -0.000066089 0.000006033 0.000000802 -0.000002703 0.000001244 -0.000019172 0.000005436 -0.000027151 0.000043305 0.000007307 -0.000021901 0.000000475 0.000002407 0.000028189 -0.000013947 0.000007692 -0.000003322 0.000001167 -0.000016987 -0.000036611 0.000042900 0.000017660 0.000021271 -0.000031409 -0.000023527 0.000027470 -0.000009118 -0.000003371 -0.000005307 0.000002881 0.000016543 -0.000028809 0.000007387 0.000002499 -0.000017932 -0.000005290 0.000009686 0.000005567 0.000006942 0.000001257 0.000013852 0.000008850 -0.000007754 0.000007882 -0.000004044 -0.000001066 0.000015109 -0.000016545 -0.000042463 -0.000023944 0.000034577 0.000057790 0.000011506 0.000003001 0.000028309 -0.000011514 -0.000008516 0.000008776 -0.000009347 0.000001552 0.000006163 -0.000038394 0.000013820 -0.000001350 0.000007819 -0.000016694 -0.000045609 0.000026143 -0.000001120 -0.000011859 0.000027893 0.000004115 0.000028767 -0.000004708 -0.000003065 0.000002688 -0.000005629 0.000000300 0.000002735 -0.000000734 -0.000000242 0.000001714 -0.000000900 -0.000001553 0.000000463 -0.000000847 -0.000002656 0.000002908 -0.000001663 -0.000001689 0.000003040 0.000000623 -0.000000781 -0.000004864 0.000001759 -0.000000737 0.000000933 -0.000000012 -0.000004196 0.000004324 -0.000000441 0.000004752 0.000003904 -0.000004922 0.000001169 -0.000007197 0.000000078 -0.000002899 -0.000004224 415.1665999999998 AuxInfo=1/0/N:16,22,23,17,18,25,27,21,13,26,15,20,24,19,12,14,2,1,11,10,9,8,4,5,6,7,3/E:(2,3)(4,5)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,19.2,20.2,21.2,23.1,25.1,26.1/rA:39ClClSO1OO1O1NN2N2N2CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3;s3;s3;;s8;;s10;s10;s9s12;s4s8s12;s8;s13;s15;s15;s11;s3;s19s20;s17;s18;s1s19;s20;s2s22s23;s24s25;s12;s16;s16;s16;s17;s18;s21;s22;s23;s25;s27;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2106 CBGUSER 000162241 EM64L-G09RevD.01 4-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C16H12Cl2N4O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 415.1665999999998 0 1 AuxInfo=1/0/N:16,22,23,17,18,25,27,21,13,26,15,20,24,19,12,14,2,1,11,10,9,8,4,5,6,7,3/E:(2,3)(4,5)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,19.2,20.2,21.2,23.1,25.1,26.1/rA:39ClClSO1OO1O1NN2N2N2CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3;s3;s3;;s8;;s10;s10;s9s12;s4s8s12;s8;s13;s15;s15;s11;s3;s19s20;s17;s18;s1s19;s20;s2s22s23;s24s25;s12;s16;s16;s16;s17;s18;s21;s22;s23;s25;s27;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16420.inp" -scrdir="/scratch/" chk=000162241-Freq.chk nprocshared=8 mem=21GB #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 000162241 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 35 35 32 16 16 16 16 14 14 14 14 12 12 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 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 0 0 0 0 2 2 2 2 0 0 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 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| 0.000142 0.000044 0.084973 0.027614 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.173293e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2668.1328489124 318 732 318 109 109 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 39 39 39 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 0 415.1665999999998 AuxInfo=1/0/N:16,22,23,17,18,25,27,21,13,26,15,20,24,19,12,14,2,1,11,10,9,8,4,5,6,7,3/E:(2,3)(4,5)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,19.2,20.2,21.2,23.1,25.1,26.1/rA:39ClClSO1OO1O1NN2N2N2CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3;s3;s3;;s8;;s10;s10;s9s12;s4s8s12;s8;s13;s15;s15;s11;s3;s19s20;s17;s18;s1s19;s20;s2s22s23;s24s25;s12;s16;s16;s16;s17;s18;s21;s22;s23;s25;s27;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.002626 0.000000 6.441444 12.741005 0.000000 5.989757 7.077877 7.428207 0.000000 6.881597 12.294435 1.855411 7.140410 0.000000 7.174527 11.846786 1.616891 7.200425 2.829383 0.000000 7.124525 14.348395 1.617471 8.955961 2.830404 2.813109 0.000000 7.267825 6.056503 8.069484 2.394819 8.161724 7.385837 9.620387 0.000000 7.353995 6.840839 8.111953 3.584685 8.518794 7.291006 9.585632 1.437924 0.000000 4.316992 9.284314 5.376453 3.102449 5.830090 5.110112 6.764840 3.416747 3.423502 0.000000 3.022921 10.322767 5.334615 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5.185499 2.461752 0.000000 2.806067 11.315821 4.144231 4.673912 4.687218 4.558577 5.246194 5.643081 5.715076 2.298375 1.437055 3.622837 4.686294 4.535398 6.917081 5.009099 7.331970 7.994450 0.000000 4.564044 12.448025 1.877851 6.372609 2.753699 2.872283 2.859773 7.251757 7.314871 4.144234 3.759772 5.617554 6.436597 6.309460 8.368004 6.635997 8.708009 9.361277 2.415113 0.000000 4.119266 11.260728 2.817269 5.115018 3.487600 3.158035 4.096193 5.890782 5.951735 2.756877 2.518675 4.231472 5.073524 4.953733 7.052500 5.382076 7.459851 8.052579 1.423100 1.392416 0.000000 10.290622 2.795906 10.459409 4.318580 9.984943 9.765629 12.076474 3.758549 4.905634 6.772834 7.706529 5.919244 5.971673 4.449672 2.446621 7.349692 1.410697 2.831676 8.698482 9.958896 8.752011 0.000000 10.997647 2.795013 10.942953 5.466999 10.841876 9.966012 12.530890 3.745689 4.206414 7.064146 8.193830 6.081622 5.507860 5.001338 2.448364 6.574854 2.837590 1.408962 9.261909 10.532840 9.260631 2.456597 0.000000 1.803468 12.563295 4.638583 5.697603 5.161486 5.418039 5.389173 6.883085 6.965303 3.590737 2.450132 4.748260 5.867257 5.690169 8.168042 6.071508 8.514253 9.287107 1.422205 2.760919 2.446749 9.885995 10.556778 0.000000 4.082139 13.600926 2.819685 7.182562 3.512437 4.107016 3.122590 8.272692 8.346598 5.009322 4.292437 6.429092 7.363305 7.208551 9.444265 7.491751 9.740312 10.499780 2.857212 1.407501 2.475125 11.024571 11.698669 2.439403 0.000000 11.238863 1.823219 11.194020 5.384338 10.859102 10.333229 12.806086 4.233305 5.062823 7.485424 8.530729 6.560372 6.288072 5.242853 2.804888 7.519152 2.434154 2.430264 9.556954 10.787774 9.556456 1.407352 1.408295 10.808448 11.921777 0.000000 2.761570 13.643746 4.130680 6.874920 4.691087 5.247247 4.511937 8.097043 8.178625 4.770715 3.761836 6.046449 7.101955 6.927242 9.341848 7.228811 9.640807 10.453286 2.474442 2.408804 2.845268 10.979820 11.697326 1.411503 1.408932 11.919680 0.000000 4.534801 8.951307 7.461179 2.874261 7.825966 7.248924 8.788754 3.070474 3.096851 2.143538 2.365753 1.110040 2.203526 2.187064 4.412600 3.068501 5.081177 5.398226 3.801716 6.053975 4.720957 6.461662 6.713234 4.658705 6.657246 7.149652 6.043356 0.000000 6.021850 9.970450 8.124650 5.420395 9.050050 7.551358 9.271144 4.303375 3.214859 3.576089 4.071483 2.976002 2.156601 4.302601 5.573303 1.106039 6.750476 5.911036 5.136405 6.975560 5.754195 7.988884 7.294632 5.995325 7.654670 8.208122 7.204226 2.961260 0.000000 7.484409 9.075621 8.318754 5.750934 9.241080 7.419232 9.543617 3.990878 2.590172 4.178064 5.078177 3.573175 2.144863 4.507241 5.009289 1.101287 6.356365 4.978898 6.047187 7.525194 6.299479 7.434502 6.299922 7.140014 8.446071 7.395482 8.259487 4.013236 1.796863 0.000000 6.090439 9.911994 6.693826 5.382937 7.734335 5.940718 7.853975 4.255464 3.174816 2.966282 3.731148 2.989715 2.145531 4.266869 5.519637 1.106456 6.690054 5.863910 4.460894 5.822217 4.662919 7.927038 7.244404 5.535347 6.701898 8.150634 6.561940 3.503209 1.778884 1.795329 0.000000 8.219378 4.969920 8.890011 2.235141 8.396316 8.436851 10.485751 2.715116 4.142571 5.029333 5.787469 4.294418 4.823777 2.732066 2.184849 6.312428 1.091750 3.451852 6.761322 8.160968 6.953108 2.174016 3.929339 7.860216 9.110393 3.425517 8.963209 4.763540 6.848575 6.704833 6.786846 0.000000 9.695039 4.972020 9.856651 4.979198 10.095115 8.831692 11.380630 2.667718 2.405396 5.681786 6.859017 4.665171 3.704419 4.073352 2.175141 4.539605 3.446468 1.091570 7.965259 9.339176 8.023846 3.923184 2.177049 9.265653 10.482964 3.425529 10.436379 5.331459 5.288706 4.152152 5.251079 4.348544 0.000000 4.983390 10.404091 2.964261 4.725404 3.573212 2.750145 4.446875 5.203770 5.248384 2.457234 2.759023 3.869919 4.523903 4.447789 6.289248 4.920679 6.751252 7.210514 2.177853 2.187989 1.095304 7.998092 8.387912 3.437988 3.472298 8.721633 3.940529 4.587594 5.483808 5.735670 4.214457 6.350482 7.174319 0.000000 10.712971 2.927906 10.878508 4.738438 10.227912 10.282417 12.487080 4.645865 5.887583 7.428444 8.268211 6.652521 6.876600 5.119173 3.439572 8.297267 2.174528 3.925314 9.198124 10.394675 9.248445 1.093655 3.445910 10.324274 11.416394 2.177185 11.373282 7.140908 8.907040 8.448697 8.842159 2.504764 5.016834 8.542643 0.000000 11.891346 2.925992 11.689606 6.506772 11.669655 10.616839 13.255384 4.627604 4.836585 7.893993 9.059532 6.907012 6.153844 5.952544 3.441838 7.053950 3.931149 2.175664 10.124779 11.351477 10.086737 3.445698 1.093582 11.439196 12.547298 2.177980 12.575429 7.540671 7.782476 6.619097 7.737042 5.022899 2.514483 9.180208 4.346486 0.000000 4.951652 14.519739 2.927864 8.202447 3.582552 4.408807 2.664976 9.307785 9.379852 6.077252 5.386583 7.509875 8.411828 8.260709 10.448811 8.495546 10.714625 11.492087 3.951055 2.181186 3.456066 11.969072 12.667364 3.442298 1.094186 12.870865 2.190109 7.751278 8.668724 9.421170 7.657682 10.075480 11.477462 4.364433 12.329683 13.507674 0.000000 2.870892 14.596191 4.997373 7.715580 5.495164 6.219137 5.116757 9.031286 9.117315 5.726860 4.621976 6.920271 8.005205 7.819931 10.287068 8.084905 10.554964 11.422033 3.457704 3.410725 3.938138 11.898185 12.671186 2.172113 2.177861 12.872010 1.092979 6.791647 7.953469 9.128912 7.446384 9.837300 11.408424 5.033357 12.259983 13.561440 2.536650 0.000000 7.880959 12.483224 2.364543 7.801952 1.001654 3.027647 3.084065 8.715890 9.079012 6.612170 6.676260 7.929844 8.645906 7.999884 9.383132 9.139168 9.388785 10.300589 5.631469 3.659626 4.372621 10.309519 11.143832 6.152713 4.423056 11.135668 5.656056 8.639744 9.778690 9.827962 8.378872 8.864154 10.492002 4.309941 10.523873 11.933654 4.364584 6.432288 0.000000 C16H12Cl2N4O4S 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 0 415.1665999999998 AuxInfo=1/0/N:16,22,23,17,18,25,27,21,13,26,15,20,24,19,12,14,2,1,11,10,9,8,4,5,6,7,3/E:(2,3)(4,5)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,19.2,20.2,21.2,23.1,25.1,26.1/rA:39ClClSO1OO1O1NN2N2N2CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3;s3;s3;;s8;;s10;s10;s9s12;s4s8s12;s8;s13;s15;s15;s11;s3;s19s20;s17;s18;s1s19;s20;s2s22s23;s24s25;s12;s16;s16;s16;s17;s18;s21;s22;s23;s25;s27;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2299090 0.0563197 0.0503221 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= 19701 NPrTT= 99390 LenC2= 14406 LenP2D= 43042. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 5.79D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 282 282 282 282 282 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -2452.27737821174 -2452.40070294730 -0.123324735563 -2450.60121634611 1.799486601190 -2452.57044313160 -1.969226785497 -2452.77045434165 -0.200011210043 -2452.78369154802 -0.013237206370 -2452.95802397232 -0.174332424302 -2453.05823217322 -0.100208200899 -2453.06386397470 -0.005631801479 -2453.06821225241 -0.004348277707 -2453.06982379401 -0.001611541600 -2453.07010133249 -0.000277538486 -2453.07015510829 -0.000053775797 -2453.07016211788 -0.000007009592 -2453.07030010171 -0.000137983830 -2453.07029672902 0.000003372694 -2453.07030094374 -0.000004214723 -2453.07030073943 0.000000204306 -2453.07030101409 -0.000000274657 -2453.07030105993 -0.000000045838 -2453.07030106296 -0.000000003032 -2453.07030106304 -0.000000000075 -2453.07030106321 -0.000000000176 -2453.07030106321 0.000000000006 -2453.07030106 24 2.444363586935e+03 -1.111606578421e+04 3.550499047299e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1302892969. IVT= 326968 IEndB= 326968 NGot= 2818572288 MDV= 1531910040 LenX= 1531910040 LenY= 1531808475 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= 50721 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 2818571576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1302578009. 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= 50721 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 2.28D-14 1.00D-09 XBig12= 1.39D+03 1.85D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 2.28D-14 1.00D-09 XBig12= 6.44D+02 5.85D+00. 117 vectors produced by pass 2 Test12= 2.28D-14 1.00D-09 XBig12= 1.48D+00 1.97D-01. 117 vectors produced by pass 3 Test12= 2.28D-14 1.00D-09 XBig12= 2.76D-03 9.57D-03. 109 vectors produced by pass 4 Test12= 2.28D-14 1.00D-09 XBig12= 1.22D-06 1.13D-04. 30 vectors produced by pass 5 Test12= 2.28D-14 1.00D-09 XBig12= 1.96D-10 1.18D-06. 3 vectors produced by pass 6 Test12= 2.28D-14 1.00D-09 XBig12= 5.44D-14 3.12D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 610 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 308.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 472.648 -33.895 246.274 -11.372 0.338 207.195 850.149 -87.499 447.286 -61.797 17.957 472.448 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3949.800S Mon Sep 4 12:39:14 2017 -100.73655 -100.70580 -88.33663 -18.81765 -18.80056 -18.80036 -18.78376 -14.10243 -14.08768 -14.08748 -14.07307 -10.04152 -10.01546 -9.99580 -9.99490 -9.98813 -9.98159 -9.97500 -9.97315 -9.97261 -9.97035 -9.96683 -9.92964 -9.92881 -9.92873 -9.92625 -9.92493 -9.21537 -9.18482 -7.92714 -7.04156 -7.02763 -7.02634 -7.01057 -6.99686 -6.99650 -5.94671 -5.94584 -5.94429 -1.01959 -1.01125 -0.98996 -0.96635 -0.93344 -0.91666 -0.86221 -0.83891 -0.81193 -0.80973 -0.78447 -0.76334 -0.73712 -0.73138 -0.70434 -0.70076 -0.68099 -0.66228 -0.64710 -0.61044 -0.58805 -0.57737 -0.56156 -0.54863 -0.52628 -0.51940 -0.49910 -0.49641 -0.49280 -0.48264 -0.46254 -0.45011 -0.44385 -0.43850 -0.43069 -0.42767 -0.42630 -0.42171 -0.41331 -0.40631 -0.40409 -0.39823 -0.39668 -0.39399 -0.38444 -0.37760 -0.37426 -0.36322 -0.36008 -0.35232 -0.35048 -0.34056 -0.33526 -0.33222 -0.30221 -0.30125 -0.29755 -0.29089 -0.28640 -0.28221 -0.28118 -0.27349 -0.27181 -0.26576 -0.26165 -0.25843 -0.24754 -0.23926 -0.22406 -0.20896 -0.15374 -0.13719 -0.10693 -0.10325 -0.07449 -0.06747 -0.05677 -0.05171 -0.04453 -0.02236 -0.01690 -0.01565 -0.00166 0.03763 0.04111 0.05621 0.07349 0.07813 0.08818 0.09006 0.09555 0.10537 0.11727 0.11928 0.12260 0.12724 0.14015 0.14085 0.14531 0.14918 0.15544 0.16754 0.17447 0.17686 0.18009 0.19161 0.20048 0.20615 0.21379 0.22065 0.22973 0.23108 0.23700 0.24108 0.24992 0.25356 0.25745 0.26562 0.28098 0.28655 0.29119 0.29403 0.30065 0.30429 0.31084 0.31369 0.32082 0.32344 0.32702 0.33721 0.34018 0.34396 0.34802 0.35155 0.35556 0.35573 0.35896 0.36783 0.37152 0.37830 0.38394 0.39028 0.39210 0.39538 0.40185 0.40764 0.40970 0.41944 0.42145 0.42801 0.43214 0.44512 0.45075 0.45983 0.46943 0.47630 0.48105 0.48207 0.49075 0.50331 0.50566 0.50850 0.54179 0.54830 0.56093 0.56402 0.56778 0.57105 0.57909 0.58190 0.58424 0.59057 0.60201 0.60410 0.60861 0.61472 0.62195 0.62494 0.64757 0.66184 0.67871 0.68536 0.68686 0.69368 0.69902 0.70875 0.71164 0.72604 0.74342 0.74889 0.76051 0.77846 0.78168 0.78602 0.79037 0.79246 0.80628 0.83867 0.84818 0.85758 0.86793 0.87977 0.88804 0.89777 0.90768 0.92831 0.93820 0.94392 0.94901 0.95651 0.96464 0.98994 1.00962 1.02177 1.02942 1.03528 1.04851 1.05297 1.07116 1.09358 1.10361 1.12411 1.13795 1.16446 1.22000 1.26468 1.27483 1.27693 1.28222 1.31369 1.35518 1.36713 1.38111 1.40478 1.42657 1.43571 1.45380 1.48208 1.57386 1.68656 4.99088 5.03202 5.06615 5.84731 5.87215 5.88079 5.89067 5.90452 5.90689 7.28697 8.80165 8.80682 22.21481 22.25753 22.39522 22.44971 22.48413 22.51642 22.52859 22.55485 22.60356 22.60633 22.60911 22.61999 22.64044 22.68212 22.72742 22.75562 31.37685 31.46754 31.48323 31.52384 41.33904 41.39333 41.43193 41.52088 191.51950 217.70364 217.70903 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 Cl Cl S O O O O N N N N C C 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 0.028867 -0.055014 0.995599 -0.195043 -0.563731 -0.493335 -0.495973 -0.274828 -0.026876 -0.050120 -0.042280 -0.438147 0.238262 0.175545 0.440440 -0.761572 -0.332272 -0.371946 0.304681 -0.031457 -0.266434 -0.205100 -0.183986 -0.308716 -0.232477 -0.117522 -0.177227 0.297422 0.241317 0.256245 0.256707 0.301936 0.286166 0.327407 0.257344 0.257096 0.294954 0.276281 0.387791 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl Cl S O O O O N N N N C C C C C C C C C C C C C C C C 0.028867 -0.055014 0.995599 -0.195043 -0.175940 -0.493335 -0.495973 -0.274828 -0.026876 -0.050120 -0.042280 -0.140725 0.238262 0.175545 0.440440 -0.007304 -0.030337 -0.085780 0.304681 -0.031457 0.060972 0.052244 0.073109 -0.308716 0.062476 -0.117522 0.099054 0.00000 7.90657145e-01 -1.37366795e+00 5.00224489e-01 4.72648339e+02 -3.38953384e+01 2.46274041e+02 -1.13716979e+01 3.37948283e-01 2.07195228e+02 -1.9978 -1.6463 -0.0018 -0.0017 0.0012 1.5106 6.2889 12.9216 21.0602 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.0274 12.7749 21.0400 25.8702 46.9743 48.8508 67.9881 76.4887 96.0616 115.8444 117.3703 136.6765 145.4117 151.1903 168.8018 174.7201 199.8232 217.6562 234.4312 245.7522 250.2638 274.7463 279.8389 293.9845 307.2341 321.8196 353.3733 354.2618 366.6402 370.2116 389.6877 398.7476 413.7157 459.9229 470.8462 480.5197 508.5334 521.1239 543.8556 544.6517 570.9426 600.6547 607.1024 624.3355 648.9157 682.3222 704.0286 707.9589 722.3504 744.7988 791.7922 825.9908 832.0360 834.7557 840.9945 849.4908 909.4772 933.7312 947.1357 965.7905 968.7738 974.0809 978.1323 983.8709 995.0501 1015.5458 1030.8274 1046.4454 1047.2518 1049.4547 1063.3354 1075.2043 1118.4774 1123.3464 1133.4778 1168.2031 1182.7969 1187.7192 1235.1942 1252.0278 1294.3917 1297.2099 1355.3890 1361.9262 1374.3826 1388.4609 1401.5276 1402.2540 1408.7943 1436.5055 1452.0191 1455.9051 1480.4330 1553.5516 1577.5854 1592.4787 1593.9426 1601.6085 1645.2357 2978.8254 2983.3160 3059.2492 3115.4843 3155.0153 3164.4188 3166.8497 3167.8478 3184.0992 3191.4177 3194.9189 3481.0187 8.1455 10.3861 8.0681 6.8239 7.2611 5.9926 9.3768 8.1920 5.6180 7.4147 10.5337 4.2767 3.2963 8.1113 1.4084 1.6444 8.9375 6.5774 4.8978 5.3409 8.5379 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