Gaussian 09 GINC-KIMIK2069 CBGUSER 000190826 EM64L-G09RevD.01 17-Oct-2017 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 300.2693999999998 0 1 AuxInfo=1/0/N:13,14,17,18,11,12,15,16,9,10,19,20,7,8,3,5,4,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,17)(16,18)(19,20)/CRV:11.3,12.3,16.1,18.1/rA:44SSOOO1O1NNCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;;;s7;s8;s9;s10;s9;s10;s1s11;s2s12;s13;s14;s3s5s17;s4s6s18;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s7;s7;s8;s8;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29467.inp" -scrdir="/scratch/" chk=000190826.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000190826 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 32 32 16 16 16 16 14 14 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 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 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 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 R42 R43 1 1 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 2 15 16 19 43 20 44 19 20 9 39 40 10 41 42 11 13 21 12 14 22 15 23 24 16 25 26 17 27 28 18 29 30 31 32 33 34 19 35 36 20 37 38 2.0414 1.8117 1.8117 1.3849 0.9929 1.385 0.9929 1.2061 1.2061 1.4964 1.0144 1.0193 1.4964 1.0144 1.0193 1.5463 1.5483 1.1229 1.5463 1.5483 1.1229 1.5205 1.1127 1.11 1.5205 1.1127 1.11 1.533 1.1114 1.108 1.533 1.1114 1.108 1.1115 1.1053 1.1115 1.1053 1.498 1.1148 1.1125 1.498 1.1148 1.1125 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A69 A70 A71 A72 A73 A74 A75 A76 2 1 19 20 9 9 39 10 10 41 7 7 7 11 11 13 8 8 8 12 12 14 9 9 9 15 15 23 10 10 10 16 16 25 9 9 9 17 17 27 10 10 10 18 18 29 1 1 1 11 11 31 2 2 2 12 12 33 13 13 13 19 19 35 14 14 14 20 20 37 3 3 5 4 4 6 1 2 3 4 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 15 16 43 44 39 40 40 41 42 42 11 13 21 13 21 21 12 14 22 14 22 22 15 23 24 23 24 24 16 25 26 25 26 26 17 27 28 27 28 28 18 29 30 29 30 30 11 31 32 31 32 32 12 33 34 33 34 34 19 35 36 35 36 36 20 37 38 37 38 38 5 17 17 6 18 18 107.4514 107.4514 112.7644 112.7654 111.1584 110.0813 107.1668 111.1585 110.0824 107.1676 109.9817 108.3266 111.5472 109.5798 109.0246 108.3462 109.9808 108.3291 111.5481 109.5792 109.0233 108.3458 112.026 109.22 109.3787 110.6053 110.1315 105.2504 112.026 109.2198 109.3787 110.6053 110.1315 105.2506 113.4855 109.0353 109.4821 108.2686 109.8475 106.4731 113.4871 109.0358 109.4807 108.2686 109.8467 106.473 111.0093 105.1215 110.5309 111.533 111.8352 106.5211 111.0091 105.1216 110.531 111.5329 111.8352 106.5212 111.6636 109.8627 109.7786 110.4795 108.8875 106.005 111.6622 109.8629 109.7792 110.4805 108.8879 106.0042 119.0656 110.054 130.88 119.0657 110.0521 130.8819 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 15 2 2 2 1 1 1 43 43 44 44 39 39 39 40 40 40 41 41 41 42 42 42 7 7 7 13 13 13 21 21 21 7 7 7 11 11 11 21 21 21 8 8 8 14 14 14 22 22 22 8 8 8 12 12 12 22 22 22 9 9 9 23 23 23 24 24 24 10 10 10 25 25 25 26 26 26 9 9 9 27 27 27 28 28 28 10 10 10 29 29 29 30 30 30 13 13 35 35 36 36 14 14 37 37 38 38 1 1 1 1 2 2 2 3 3 4 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 2 15 15 15 16 16 16 19 19 20 20 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 16 11 31 32 12 33 34 5 17 6 18 11 13 21 11 13 21 12 14 22 12 14 22 15 23 24 15 23 24 15 23 24 17 27 28 17 27 28 17 27 28 16 25 26 16 25 26 16 25 26 18 29 30 18 29 30 18 29 30 1 31 32 1 31 32 1 31 32 2 33 34 2 33 34 2 33 34 19 35 36 19 35 36 19 35 36 20 37 38 20 37 38 20 37 38 3 5 3 5 3 5 4 6 4 6 4 6 82.9696 66.7318 -172.534 -57.9678 66.7311 -172.5349 -57.9684 -1.0959 178.7182 -1.1 178.7201 -45.2679 -165.0087 75.8293 -163.8534 76.4059 -42.7562 -45.2713 -165.0123 75.8242 -163.8585 76.4005 -42.763 77.7823 -45.1116 -159.8149 -163.242 73.8641 -40.8392 -44.8161 -167.71 77.5867 -60.0288 60.7329 176.8521 179.9787 -59.2596 56.8596 61.1326 -178.1057 -61.9865 77.784 -45.1097 -159.8133 -163.2383 73.868 -40.8355 -44.8141 -167.7078 77.5887 -60.0201 60.7431 176.8617 179.9874 -59.2494 56.8692 61.1435 -178.0933 -61.9746 171.5094 54.6407 -64.5312 -66.3845 176.7468 57.5749 49.5361 -67.3326 173.4955 171.5122 54.6436 -64.5284 -66.3819 176.7495 57.5775 49.5389 -67.3297 173.4983 -57.6888 65.2519 -178.5518 -178.8816 -55.9409 60.2554 65.2293 -171.8299 -55.6336 -57.6771 65.2641 -178.54 -178.8717 -55.9305 60.2654 65.2398 -171.819 -55.6231 94.259 -85.9559 -28.3297 151.4554 -144.3602 35.4249 94.2952 -85.9128 -28.2934 151.4986 -144.3238 35.4681 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 236 264 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 44 44 44 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= 75956 LenC2= 11441 LenP2D= 34124. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 2.43D-03 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) 1 2 3 0.00191875 0.00000118 0.00000000 0.00000041 0.00000000 0.00000000 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 R42 R43 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 A69 A70 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 4.29494 3.59256 3.59284 2.67460 1.88258 2.67471 1.88258 2.36142 2.36151 2.78834 1.92944 1.93129 2.78775 1.92924 1.93105 2.93272 2.93877 2.10823 2.93285 2.93906 2.10784 2.90119 2.09526 2.08973 2.90114 2.09541 2.08972 2.94058 2.09201 2.09391 2.94063 2.09210 2.09393 2.09132 2.08621 2.09127 2.08618 2.85771 2.08266 2.08488 2.85724 2.08276 2.08481 1.73389 1.73259 1.89797 1.89774 2.03437 2.01553 2.00984 2.03574 2.01646 2.01132 1.91475 1.94115 1.92921 1.91793 1.88399 1.87562 1.91483 1.94174 1.92854 1.91817 1.88432 1.87504 1.96037 1.88653 1.92202 1.91687 1.90946 1.86613 1.96016 1.88640 1.92227 1.91707 1.90960 1.86587 1.98246 1.89461 1.91462 1.86746 1.91743 1.88418 1.98201 1.89578 1.91406 1.86735 1.91759 1.88400 1.98077 1.80905 1.87194 1.95129 1.95380 1.88869 1.98017 1.81038 1.87081 1.95233 1.95335 1.88855 1.96529 1.88293 1.90671 1.91810 1.87810 1.91248 1.96513 1.88188 1.90691 1.91790 1.87855 1.91331 2.11027 1.94947 2.22343 2.11015 1.94948 2.22327 1.61032 1.28403 -2.87887 -0.88316 1.28322 -2.87785 -0.88216 0.00121 -3.13399 -0.00759 -3.12546 -0.16473 -2.29028 1.91089 -2.60609 1.55155 -0.53047 -0.15801 -2.28429 1.91765 -2.60503 1.55187 -0.52936 1.33614 -0.78135 -2.81421 -2.80766 1.35804 -0.67482 -0.76713 -2.88462 1.36571 -0.84570 1.22918 -2.99895 -2.96940 -0.89452 1.16054 1.26803 -2.94028 -0.88522 1.33876 -0.77876 -2.81137 -2.80411 1.36156 -0.67105 -0.76395 -2.88147 1.36911 -0.84718 1.22809 -2.99989 -2.97152 -0.89625 1.15895 1.26571 -2.94221 -0.88700 -2.93800 1.30653 -0.81592 -0.83798 -2.87664 1.28409 1.20524 -0.83343 -2.95587 -2.93077 1.31172 -0.81097 -0.83092 -2.87161 1.28888 1.21218 -0.82851 -2.95121 -1.07589 1.04380 3.12163 3.11692 -1.04658 1.03126 1.07582 -3.08768 -1.00984 -1.07935 1.03926 3.11760 3.11235 -1.05223 1.02611 1.07143 -3.09314 -1.01481 1.59361 -1.54108 -0.50595 2.64255 -2.58740 0.56110 1.57450 -1.54148 -0.52346 2.64374 -2.60605 0.56115 -0.00007 -0.00002 0.00002 0.00047 0.00017 0.00046 0.00015 0.00066 0.00063 -0.00021 -0.00004 -0.00050 -0.00020 0.00003 -0.00051 -0.00017 -0.00047 0.00022 -0.00022 -0.00048 0.00025 0.00011 -0.00003 -0.00012 0.00012 -0.00009 -0.00012 -0.00015 0.00011 0.00004 -0.00001 0.00005 0.00006 -0.00001 -0.00013 -0.00003 -0.00013 0.00009 0.00014 0.00004 0.00018 0.00019 0.00003 -0.00016 -0.00009 -0.00016 -0.00013 -0.00004 0.00017 0.00005 -0.00004 0.00010 0.00006 0.00035 -0.00034 0.00005 -0.00018 0.00009 0.00004 0.00032 -0.00026 0.00003 -0.00026 0.00009 0.00008 0.00059 -0.00013 -0.00023 -0.00017 -0.00020 0.00011 0.00053 -0.00009 -0.00022 -0.00021 -0.00013 0.00010 -0.00041 0.00001 0.00009 0.00027 0.00015 -0.00009 0.00007 -0.00018 -0.00001 0.00011 0.00001 0.00000 -0.00069 0.00024 0.00021 0.00012 0.00017 -0.00003 -0.00060 0.00019 0.00028 0.00008 0.00006 0.00003 0.00019 0.00018 -0.00004 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0.00001 0.00000 -0.00003 -0.00001 -0.00001 -0.00003 -0.00008 -0.00003 -0.00007 -0.00003 -0.00008 0.00004 -0.00005 -0.00009 0.00005 0.00030 0.00029 -0.00022 -0.00023 -0.00016 -0.00015 0.00009 -0.00013 -0.00022 0.00002 -0.00010 -0.00043 0.00006 0.00021 0.00004 0.00024 -0.00006 -0.00043 0.00003 0.00012 0.00002 0.00035 -0.00029 -0.00007 0.00014 0.00029 -0.00016 0.00011 -0.00020 -0.00011 0.00011 0.00023 -0.00015 0.00014 0.00012 -0.00022 0.00012 -0.00009 -0.00003 0.00010 0.00017 -0.00028 0.00013 -0.00021 0.00004 0.00013 0.00003 -0.00014 0.00012 -0.00010 0.00003 0.00006 0.00009 -0.00033 0.00027 -0.00019 0.00008 0.00007 0.00014 0.00030 -0.00016 -0.00012 -0.00022 0.00006 0.00013 0.00024 -0.00011 -0.00014 -0.00013 0.00000 -0.00031 0.00028 0.00002 -0.00022 0.00016 0.00005 -0.00089 -0.00088 -0.00108 -0.00102 0.00028 -0.00012 -0.00008 -0.00006 0.00020 -0.00002 0.00034 -0.00001 0.00007 0.00001 0.00024 0.00032 0.00027 0.00003 0.00021 0.00003 0.00046 0.00064 0.00046 0.00057 0.00044 0.00027 0.00011 -0.00002 -0.00019 0.00054 0.00040 0.00023 0.00005 -0.00014 -0.00008 0.00031 0.00013 0.00019 0.00001 -0.00017 -0.00011 0.00061 0.00052 0.00035 0.00010 0.00001 -0.00015 0.00060 0.00051 0.00034 0.00047 0.00012 0.00019 0.00076 0.00041 0.00047 0.00047 0.00013 0.00019 0.00012 0.00034 0.00032 0.00004 0.00027 0.00025 0.00026 0.00048 0.00046 0.00002 0.00051 0.00050 -0.00008 0.00041 0.00040 0.00013 0.00062 0.00061 -0.00018 -0.00004 0.00011 0.00008 0.00022 0.00038 0.00003 0.00017 0.00033 -0.00015 -0.00008 0.00000 0.00023 0.00031 0.00038 0.00018 0.00025 0.00033 0.00018 0.00046 -0.00021 0.00007 -0.00008 0.00020 0.00009 0.00048 -0.00021 0.00019 -0.00005 0.00035 4.29489 3.59281 3.59309 2.67473 1.88264 2.67484 1.88263 2.36158 2.36167 2.78846 1.92939 1.93125 2.78789 1.92917 1.93102 2.93289 2.93838 2.10821 2.93299 2.93870 2.10783 2.90125 2.09525 2.08964 2.90121 2.09540 2.08964 2.94056 2.09201 2.09391 2.94060 2.09210 2.09392 2.09129 2.08614 2.09124 2.08612 2.85769 2.08258 2.08493 2.85719 2.08268 2.08485 1.73418 1.73288 1.89775 1.89751 2.03421 2.01538 2.00993 2.03561 2.01624 2.01134 1.91465 1.94072 1.92927 1.91814 1.88403 1.87586 1.91476 1.94131 1.92858 1.91828 1.88434 1.87539 1.96008 1.88646 1.92216 1.91716 1.90930 1.86624 1.95997 1.88629 1.92238 1.91730 1.90944 1.86601 1.98258 1.89439 1.91474 1.86737 1.91739 1.88428 1.98219 1.89550 1.91419 1.86714 1.91764 1.88412 1.98080 1.80891 1.87206 1.95119 1.95383 1.88875 1.98026 1.81006 1.87108 1.95214 1.95344 1.88862 1.96544 1.88323 1.90654 1.91798 1.87788 1.91254 1.96526 1.88212 1.90680 1.91776 1.87842 1.91330 2.10996 1.94975 2.22345 2.10993 1.94964 2.22332 1.60943 1.28315 -2.87995 -0.88418 1.28350 -2.87797 -0.88224 0.00115 -3.13379 -0.00761 -3.12512 -0.16475 -2.29021 1.91090 -2.60585 1.55187 -0.53020 -0.15798 -2.28408 1.91768 -2.60457 1.55252 -0.52891 1.33671 -0.78091 -2.81394 -2.80755 1.35802 -0.67501 -0.76660 -2.88422 1.36594 -0.84565 1.22904 -2.99903 -2.96908 -0.89439 1.16073 1.26804 -2.94045 -0.88533 1.33936 -0.77825 -2.81102 -2.80400 1.36157 -0.67120 -0.76336 -2.88097 1.36945 -0.84671 1.22821 -2.99971 -2.97076 -0.89585 1.15943 1.26619 -2.94208 -0.88681 -2.93787 1.30687 -0.81560 -0.83794 -2.87638 1.28434 1.20549 -0.83295 -2.95541 -2.93075 1.31224 -0.81047 -0.83100 -2.87120 1.28928 1.21231 -0.82789 -2.95060 -1.07608 1.04375 3.12175 3.11700 -1.04636 1.03164 1.07584 -3.08751 -1.00952 -1.07950 1.03918 3.11759 3.11258 -1.05192 1.02649 1.07161 -3.09289 -1.01448 1.59378 -1.54062 -0.50616 2.64262 -2.58748 0.56130 1.57459 -1.54099 -0.52367 2.64393 -2.60610 0.56150 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000699 0.000208 0.006175 0.001919 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.025705e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 2 15 16 19 43 20 44 19 20 9 39 40 10 41 42 11 13 21 12 14 22 15 23 24 16 25 26 17 27 28 18 29 30 31 32 33 34 19 35 36 20 37 38 2.2728 1.9011 1.9013 1.4153 0.9962 1.4154 0.9962 1.2496 1.2497 1.4755 1.021 1.022 1.4752 1.0209 1.0219 1.5519 1.5551 1.1156 1.552 1.5553 1.1154 1.5352 1.1088 1.1058 1.5352 1.1088 1.1058 1.5561 1.107 1.1081 1.5561 1.1071 1.1081 1.1067 1.104 1.1067 1.104 1.5122 1.1021 1.1033 1.512 1.1022 1.1032 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = 0.0002|-DE/DX = 0.0005|-DE/DX = 0.0002|-DE/DX = 0.0007|-DE/DX = 0.0006|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-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 A69 A70 A71 A72 A73 A74 A75 A76 2 1 19 20 9 9 39 10 10 41 7 7 7 11 11 13 8 8 8 12 12 14 9 9 9 15 15 23 10 10 10 16 16 25 9 9 9 17 17 27 10 10 10 18 18 29 1 1 1 11 11 31 2 2 2 12 12 33 13 13 13 19 19 35 14 14 14 20 20 37 3 3 5 4 4 6 1 2 3 4 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 15 16 43 44 39 40 40 41 42 42 11 13 21 13 21 21 12 14 22 14 22 22 15 23 24 23 24 24 16 25 26 25 26 26 17 27 28 27 28 28 18 29 30 29 30 30 11 31 32 31 32 32 12 33 34 33 34 34 19 35 36 35 36 36 20 37 38 37 38 38 5 17 17 6 18 18 99.3443 99.2702 108.7455 108.7323 116.5608 115.4815 115.1555 116.6393 115.5348 115.24 109.7072 111.2198 110.5356 109.8893 107.9447 107.4651 109.7114 111.2535 110.4973 109.9028 107.9638 107.432 112.3209 108.0901 110.1236 109.8287 109.4038 106.9213 112.3092 108.0827 110.1381 109.84 109.4119 106.9062 113.5867 108.5531 109.6996 106.9975 109.8604 107.9553 113.5611 108.62 109.6673 106.9915 109.87 107.9451 113.4895 103.651 107.2543 111.8006 111.9447 108.2139 113.4555 103.7272 107.1892 111.8605 111.919 108.2059 112.603 107.884 109.2462 109.8992 107.6075 109.5771 112.5934 107.8235 109.2579 109.8875 107.6328 109.6245 120.9094 111.6963 127.3931 120.9027 111.6971 127.384 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0006|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0007|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 15 2 2 2 1 1 1 43 43 44 44 39 39 39 40 40 40 41 41 41 42 42 42 7 7 7 13 13 13 21 21 21 7 7 7 11 11 11 21 21 21 8 8 8 14 14 14 22 22 22 8 8 8 12 12 12 22 22 22 9 9 9 23 23 23 24 24 24 10 10 10 25 25 25 26 26 26 9 9 9 27 27 27 28 28 28 10 10 10 29 29 29 30 30 30 13 13 35 35 36 36 14 14 37 37 38 1 1 1 1 2 2 2 3 3 4 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 2 15 15 15 16 16 16 19 19 20 20 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 16 11 31 32 12 33 34 5 17 6 18 11 13 21 11 13 21 12 14 22 12 14 22 15 23 24 15 23 24 15 23 24 17 27 28 17 27 28 17 27 28 16 25 26 16 25 26 16 25 26 18 29 30 18 29 30 18 29 30 1 31 32 1 31 32 1 31 32 2 33 34 2 33 34 2 33 34 19 35 36 19 35 36 19 35 36 20 37 38 20 37 38 20 37 38 3 5 3 5 3 5 4 6 4 6 4 92.2645 73.5694 -164.947 -50.6013 73.5232 -164.8886 -50.544 0.0693 -179.5643 -0.4348 -179.0757 -9.4386 -131.2234 109.4857 -149.3179 88.8973 -30.3936 -9.0533 -130.8803 109.8735 -149.2571 88.9158 -30.3304 76.5552 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0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0003 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 0 0 0 0 300.2693999999998 AuxInfo=1/0/N:13,14,17,18,11,12,15,16,9,10,19,20,7,8,3,5,4,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,17)(16,18)(19,20)/CRV:11.3,12.3,16.1,18.1/rA:44SSOOO1O1NNCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;;;s7;s8;s9;s10;s9;s10;s1s11;s2s12;s13;s14;s3s5s17;s4s6s18;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s7;s7;s8;s8;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.041418 0.000000 6.966107 8.020677 0.000000 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9.623404 4.351558 11.231250 1.021993 7.719006 2.125835 8.023518 3.354204 7.390875 3.007021 9.561276 3.837586 5.967932 2.980686 10.449855 3.177987 10.449416 2.366446 7.868186 3.592856 4.248285 7.546697 8.101998 3.521968 3.919689 9.867400 9.946729 4.316291 3.345470 6.093004 5.317178 2.513615 4.052921 10.266556 11.495906 1.724544 0.000000 3.815212 4.238533 8.757442 4.075116 10.121866 5.668831 6.669548 1.020909 6.747078 2.137537 5.921826 2.523510 8.238923 3.301348 4.459551 2.919041 9.285267 3.911603 9.377407 4.528241 6.634103 2.823367 6.117112 6.526954 2.357275 3.590437 8.508981 8.533428 3.410549 4.207411 4.570724 4.008934 3.769426 2.413364 9.216855 10.282678 3.471450 4.882915 5.988088 7.008536 0.000000 5.480543 5.527684 9.640852 2.445716 11.221753 4.359562 7.714515 1.021868 8.014043 2.126051 7.376502 3.354113 9.550890 3.008072 5.950415 3.838236 10.443809 2.982166 10.443135 3.184683 7.859259 2.365948 7.535421 8.083297 3.591531 4.248472 9.854203 9.935119 3.523019 3.920715 6.071033 5.303719 4.322217 3.343850 10.266556 11.488942 2.509757 4.053336 6.999590 7.893623 1.725155 0.000000 7.774650 8.388164 0.996219 11.678246 2.380873 13.593533 3.981592 9.828979 3.971420 10.488236 5.438449 10.046950 4.109568 12.016113 5.874566 8.778129 3.283320 12.692867 1.975314 12.701447 3.364064 10.417994 6.109767 5.883112 10.029476 10.900665 5.085090 4.442509 12.258935 12.579996 5.754197 5.616881 9.060491 7.948298 3.461837 4.035857 12.291868 13.762408 4.872530 3.234413 9.038313 9.847272 0.000000 8.357633 7.747561 11.673158 0.996221 13.569641 2.380631 9.801891 3.976175 10.460609 3.954134 10.015006 5.417188 11.987511 4.097839 8.745015 5.847415 12.667782 3.283001 12.678213 1.975215 10.394318 3.337039 9.997169 10.867211 6.094211 5.859761 12.225439 12.552821 5.077381 4.424680 9.027226 7.915380 5.726381 5.587978 12.270282 13.737063 3.465845 4.040036 9.004851 9.825475 4.868771 3.235110 11.866053 0.000000 0.5198219 0.0689769 0.0644404 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= 232 232 232 232 232 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 75956 LenC2= 11520 LenP2D= 34146. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 2.73D-03 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 236 236 236 236 236 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1676.35359051509 -1675.96699392538 0.386596589705 -1676.73435975111 -0.767365825732 -1676.85982381223 -0.125464061121 -1676.87586766436 -0.016043852130 -1676.90393582274 -0.028068158376 -1676.90606099241 -0.002125169672 -1676.90617980877 -0.000118816355 -1676.90619187915 -0.000012070387 -1676.90664592898 -0.000454049829 -1676.90664685080 -0.000000921822 -1676.90664676959 0.000000081216 -1676.90664740215 -0.000000632559 -1676.90664751696 -0.000000114812 -1676.90664751760 -0.000000000641 -1676.90664751766 -0.000000000062 -1676.90664751765 0.000000000010 -1676.90664752 17 1.671632716298e+03 -7.529539125859e+03 2.391578305367e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230894 IEndB= 230894 NGot= 402653184 MDV= 402508891 LenX= 402508891 LenY= 402438754 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.43185053e-04 -1.71370785e+00 8.99309835e-03 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 16 16 8 8 8 8 7 7 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 1 1 1 1 1 1 0.005338084 0.021302613 0.073547436 -0.005328722 0.020571637 -0.073762870 -0.016931653 -0.028550757 -0.001481206 0.016920630 -0.028533856 0.001792895 0.042922952 0.044805655 0.035500688 -0.042902979 0.044442421 -0.035988217 0.004992794 0.007919302 0.004216858 -0.004995624 0.007872052 -0.004297547 0.001368243 0.001201705 -0.009539410 -0.001378086 0.001288153 0.009534604 0.011136352 -0.001485836 -0.006973844 -0.011151259 -0.001420233 0.006992657 -0.006827697 0.008504565 -0.002208069 0.006830377 0.008540382 0.002116440 0.015036401 -0.018460612 -0.002307428 -0.015024173 -0.018440207 0.002498521 0.009833245 -0.002599165 -0.019453342 -0.009828208 -0.002397084 0.019484674 -0.023676471 -0.029755021 -0.027446722 0.023684636 -0.029470714 0.027770726 -0.001865661 0.002378538 -0.002534961 0.001866621 0.002395881 0.002504268 0.000763889 -0.002213931 0.002988971 -0.000656088 -0.002431231 0.003576396 -0.000767922 -0.002241430 -0.002964112 0.000659572 -0.002465732 -0.003548970 -0.000822960 -0.002372489 0.003273043 0.000512118 -0.000883387 0.001974239 0.000821971 -0.002409086 -0.003243621 -0.000508880 -0.000907781 -0.001966149 -0.001750446 0.002749675 -0.002533012 -0.001447706 0.000351493 -0.000231161 0.001749352 0.002777367 0.002504650 0.001434121 0.000344192 0.000223849 0.000256659 0.005014731 0.006349364 -0.003084146 -0.000289878 0.004740169 -0.000269560 0.004950073 -0.006408605 0.003082787 -0.000333105 -0.004735612 -0.014300655 -0.002333700 0.000832062 0.009073021 -0.006586711 -0.000323605 0.014301108 -0.002338953 -0.000813616 -0.009068312 -0.006585627 0.000388507 0.001994239 0.004056289 0.001114441 -0.001991964 0.004039799 -0.001163380 0.073762870 0.015765976 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1676.94405124497 -1676.94404639176 0.000004853213 -1676.94404990493 -0.000003513165 -1676.94404770032 0.000002204609 -1676.94405119587 -0.000003495553 -1676.94405133970 -0.000000143831 -1676.94405148864 -0.000000148942 -1676.94405148925 -0.000000000606 -1676.94405148929 -0.000000000040 -1676.94405148933 -0.000000000046 -1676.94405149 10 1.670471489361e+03 -7.490260220757e+03 2.372803711622e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230894 IEndB= 230894 NGot= 402653184 MDV= 402508891 LenX= 402508891 LenY= 402438754 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.106306 -88.106241 -18.816201 -18.816187 -18.771149 -18.771132 -13.969575 -13.969380 -10.041343 -10.041318 -9.937466 -9.937352 -9.937012 -9.936827 -9.913392 -9.913390 -9.905902 -9.905819 -9.903708 -9.903683 -7.705170 -7.705104 -5.729756 -5.729686 -5.724115 -5.724049 -5.713395 -5.713325 -1.019112 -1.019098 -0.939473 -0.939446 -0.807212 -0.806852 -0.747349 -0.722844 -0.720486 -0.719479 -0.677208 -0.652970 -0.625637 -0.604336 -0.574483 -0.559209 -0.545688 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6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 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 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|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|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 0.74115 1.22719 0.97968 1.00728 1.08553 0.91657 1.80006 1.80330 1.78840 0.21105 0.21075 0.21359 0.71371 0.75387 0.54588 0.67976 0.73611 0.55594 0.74115 1.22719 0.97968 1.00728 1.08555 0.91669 1.80005 1.80336 1.78835 0.21105 0.21073 0.21361 0.71357 0.75477 0.54507 0.67947 0.73639 0.55569 1.13238 0.85938 0.95369 0.89077 1.20144 1.03268 1.20567 0.45008 0.26182 0.44669 1.13238 0.85938 0.95362 0.89082 1.19782 1.03372 1.20837 0.44677 0.26223 0.44964 1.13255 0.85915 0.97879 0.84594 1.06223 1.25820 1.05374 0.30775 0.44271 0.28558 1.13255 0.85915 0.97880 0.84597 1.06543 1.25789 1.05082 0.30783 0.44153 0.28672 1.15920 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0.000102338 0.000017700 -0.000071308 0.000134150 0.000008088 -0.000135844 -0.000464448 0.000071327 0.000109897 -0.000078770 0.000148131 0.000045368 -0.000379619 0.000058206 -0.000094683 -0.000102082 -0.000063334 0.000069186 0.000097260 -0.000026848 0.000157204 0.000554344 -0.000236784 0.000005401 0.000085591 0.000016169 -0.000101219 0.000557159 0.000144050 0.000098083 -0.000080161 0.000139333 -0.000091611 -0.000084245 -0.000115573 300.2693999999998 AuxInfo=1/0/N:13,14,17,18,11,12,15,16,9,10,19,20,7,8,3,5,4,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,17)(16,18)(19,20)/CRV:11.3,12.3,16.1,18.1/rA:44SSOOO1O1NNCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;;;s7;s8;s9;s10;s9;s10;s1s11;s2s12;s13;s14;s3s5s17;s4s6s18;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s7;s7;s8;s8;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000190826 EM64L-G09RevD.01 17-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C12H24N2O4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 300.2693999999998 0 1 AuxInfo=1/0/N:13,14,17,18,11,12,15,16,9,10,19,20,7,8,3,5,4,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,17)(16,18)(19,20)/CRV:11.3,12.3,16.1,18.1/rA:44SSOOO1O1NNCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;;;s7;s8;s9;s10;s9;s10;s1s11;s2s12;s13;s14;s3s5s17;s4s6s18;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s7;s7;s8;s8;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30698.inp" -scrdir="/scratch/" chk=000190826-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000190826 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 32 32 16 16 16 16 14 14 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 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 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 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| 0.001331 0.000277 0.093516 0.025911 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.277624e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1770.0409459109 264 600 264 87 87 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 44 44 44 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 0 0 0 0 300.2693999999998 AuxInfo=1/0/N:13,14,17,18,11,12,15,16,9,10,19,20,7,8,3,5,4,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,17)(16,18)(19,20)/CRV:11.3,12.3,16.1,18.1/rA:44SSOOO1O1NNCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;;;s7;s8;s9;s10;s9;s10;s1s11;s2s12;s13;s14;s3s5s17;s4s6s18;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s7;s7;s8;s8;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.272784 0.000000 7.230185 7.690906 0.000000 7.663082 7.206791 11.473757 0.000000 8.020764 8.869174 2.319854 13.263339 0.000000 8.862541 8.021899 13.284470 2.319871 15.089637 0.000000 4.750630 4.685313 3.138516 9.526165 4.654029 11.024315 0.000000 4.670263 4.746737 9.548563 3.132168 11.019183 4.659174 7.412383 0.000000 4.279279 4.842276 3.217412 10.064685 4.029853 11.621341 1.475528 7.615733 0.000000 4.833334 4.278115 10.088578 3.200106 11.620569 4.032275 7.620898 1.475215 7.954000 0.000000 2.880592 3.678556 4.745630 9.508747 5.368550 10.919208 2.475895 6.812964 1.551932 7.057234 0.000000 3.675381 2.880149 9.536888 4.726566 10.923335 5.369272 6.823314 2.475759 7.062418 1.551995 5.997923 0.000000 5.419674 5.945279 3.288592 11.598034 3.346159 13.098433 2.501337 9.117451 1.555131 9.398116 2.543435 8.403600 0.000000 5.940366 5.419906 11.622879 3.277322 13.098496 3.345901 9.124185 2.501711 9.399892 1.555282 8.401166 2.543821 10.811775 0.000000 1.901103 3.191057 5.351416 8.179356 6.220907 9.688263 3.155894 5.392756 2.564227 5.800675 1.535245 4.896140 3.895779 7.146343 0.000000 3.189434 1.901252 8.209047 5.327939 9.696269 6.220350 5.405537 3.157204 5.808834 2.564081 4.897914 1.535218 7.151348 3.895344 3.956896 0.000000 6.811721 7.158123 2.423331 12.376999 2.478619 13.945206 2.945832 10.124846 2.603160 10.433889 3.947828 9.547400 1.556088 11.907553 5.157241 8.200851 0.000000 7.150500 6.811065 12.398307 2.423182 13.941386 2.478332 10.127408 2.946735 10.431948 2.602929 9.541735 3.948117 11.904338 1.556117 8.192508 5.156527 12.928818 0.000000 7.307756 7.913063 1.415335 12.405056 1.249612 14.156415 3.504283 10.234835 3.115364 10.736059 4.585560 10.020192 2.552866 12.236979 5.488831 8.720130 1.512236 13.117534 0.000000 7.904693 7.307319 12.424994 1.415398 14.153670 1.249658 10.237023 3.508714 10.734202 3.116597 10.013926 4.585836 12.234201 2.552539 8.710551 5.487791 13.118371 1.511984 13.271330 0.000000 4.536216 5.446912 2.837582 9.986467 3.596562 11.707686 2.139326 7.542424 1.115630 8.081397 2.172555 7.344145 2.168979 9.535288 2.667826 6.181437 2.928213 10.444868 2.872271 10.752595 0.000000 5.437331 4.536198 10.007291 2.810994 11.706426 3.598615 7.546748 2.138412 8.080731 1.115422 7.337972 2.172711 9.533457 2.168518 6.170996 2.666647 10.446919 2.926193 10.753916 2.871395 8.247784 0.000000 2.969652 3.092798 5.311076 9.520304 6.057691 10.738405 2.586846 6.918298 2.169437 6.928181 1.108763 5.736011 2.912115 8.238850 2.177419 4.559339 4.254522 9.484055 5.159512 9.923207 3.068946 7.141934 0.000000 3.147273 4.309255 5.238285 10.300193 5.388154 11.689981 3.412317 7.459051 2.193686 7.738721 1.105838 6.616894 2.627581 8.992800 2.169771 5.676406 4.162889 10.156459 4.807960 10.750509 2.633712 8.132855 1.779318 0.000000 3.088370 2.965959 9.547989 5.297417 10.739782 6.059904 6.926020 2.585692 6.930832 2.169455 5.734273 1.108843 8.238320 2.914267 4.557639 2.177601 9.486484 4.256852 9.926765 5.161688 7.145480 3.068700 5.588943 6.200047 0.000000 4.311300 3.150544 10.330403 5.217791 11.697704 5.387385 7.474127 3.411857 7.748266 2.193923 6.621533 1.105831 8.999612 2.626905 5.678627 2.169847 10.166249 4.162191 10.760381 4.806869 8.142696 2.635502 6.207004 7.198470 1.779204 0.000000 5.442916 5.680924 4.194483 11.834315 4.288011 13.172745 2.826092 9.348041 2.177050 9.462780 2.691630 8.343532 1.107043 10.830357 4.197965 7.080600 2.157341 12.021367 3.475794 12.368297 3.074106 9.585898 2.641976 2.731971 8.214138 8.816282 0.000000 5.553961 6.437463 3.792932 12.099463 3.213344 13.645590 3.447581 9.467047 2.192700 9.838399 2.835238 8.829824 1.108052 11.204090 4.107349 7.697095 2.195616 12.285814 2.823440 12.721724 2.436872 10.082328 3.408769 2.496494 8.531089 9.449404 1.791542 0.000000 5.680225 5.444969 11.863537 4.187714 13.175699 4.286526 9.358034 2.827077 9.467831 2.178093 8.344952 2.693951 10.833230 1.107092 7.080528 4.200196 12.027143 2.157321 12.373978 3.475420 9.590788 3.074514 8.218490 8.812910 2.646721 2.732064 10.840402 11.128483 0.000000 6.434376 5.554460 12.123400 3.777014 13.646805 3.211277 9.475033 3.447554 9.841487 2.192423 8.828669 2.834408 11.205464 1.108062 7.692834 4.104682 12.290206 2.195772 12.725411 2.821293 10.085406 2.436503 8.532887 9.444275 3.410107 2.495007 11.127063 11.658985 1.791474 0.000000 2.414954 4.153482 5.390518 8.418651 6.039649 10.073486 3.799617 5.569714 2.962397 6.217779 2.200834 5.470962 4.202560 7.511312 1.106677 4.727064 5.418681 8.430755 5.496451 9.015231 2.656380 6.680994 3.099304 2.460779 4.989577 6.336186 4.704946 4.175735 7.371054 8.179354 0.000000 2.465362 3.144348 5.116535 7.429116 6.375372 9.011563 2.827199 4.872238 2.744552 5.292868 2.200576 4.567367 4.256675 6.746435 1.103977 3.463837 5.288989 7.711251 5.529714 8.063006 2.800808 5.504842 2.633056 3.097736 4.444389 5.422545 4.604360 4.675337 6.844430 7.285661 1.790879 0.000000 4.152604 2.416197 8.449078 5.367478 10.084823 6.041086 5.585871 3.804934 6.228550 2.965523 5.474025 2.201540 7.518821 4.203290 4.727593 1.106652 8.442255 5.419661 9.028061 5.497495 6.694490 2.660127 4.991961 6.335433 3.099499 2.460241 7.373161 8.185818 4.707143 4.173240 5.586404 4.121848 0.000000 3.140696 2.464560 7.458072 5.091274 9.018498 6.372039 4.880580 2.827809 5.298552 2.741969 4.566834 2.200218 6.749634 4.254693 3.461739 1.103960 7.717691 5.286256 8.071138 5.526069 5.513987 2.794436 4.442754 5.419147 2.634737 3.097248 6.842349 7.289205 4.606501 4.670723 4.119738 2.761110 1.790756 0.000000 6.947955 6.957365 2.496019 12.049761 3.296778 13.547875 2.583451 9.985076 2.821691 10.194996 4.177182 9.337575 2.165484 11.688484 5.331490 7.910689 1.102097 12.710145 2.153139 12.793063 3.322319 10.097861 4.276748 4.621930 9.404128 9.915215 2.455503 3.086482 11.897768 12.002252 5.760562 5.277238 8.013626 7.453446 0.000000 7.597790 7.946883 3.286365 13.437181 2.666230 14.964084 3.966386 11.134320 3.542103 11.408283 4.718748 10.453150 2.184130 12.858730 6.039897 9.120154 1.103273 13.924127 2.124486 14.146128 3.895667 11.441790 4.949568 4.745299 10.362699 11.021789 2.470926 2.507700 12.941879 13.215571 6.283481 6.275650 9.353209 8.700807 1.801853 0.000000 6.946007 6.944235 12.067068 2.500336 13.538757 3.296658 9.981989 2.580689 10.187883 2.818333 9.327484 4.175756 11.680236 2.164753 7.898535 5.328998 12.704835 1.102150 12.786991 2.152809 10.090564 3.316218 9.397335 9.901123 4.277833 4.620013 11.887136 11.993129 2.456776 3.086171 7.998197 7.443626 5.759943 5.272867 12.558389 13.712300 0.000000 7.940330 7.597887 13.458913 3.290516 14.960181 2.666300 11.138075 3.966013 11.407069 3.542027 10.448475 4.719154 12.856199 2.184277 9.112720 6.039467 13.924723 1.103232 14.145502 2.124567 11.439882 3.895116 10.361799 11.012712 4.951593 4.744986 12.937178 13.211490 2.469070 2.509864 9.342394 8.695213 6.284634 6.273213 13.718427 14.902700 1.802389 0.000000 4.241652 3.832314 4.079981 8.729219 5.663263 10.123609 1.021016 6.665686 2.137041 6.749548 2.522934 5.930788 3.302325 8.243534 2.913258 4.470540 3.912076 9.284902 4.523669 9.375902 2.821408 6.635428 2.360802 3.590733 6.123604 6.541851 3.412112 4.208304 8.517261 8.539887 3.759501 2.404533 4.585563 4.012559 3.475564 4.885501 9.210400 10.284095 0.000000 5.532137 5.498574 2.446940 9.623404 4.351559 11.231249 1.021992 7.719006 2.125834 8.023518 3.354204 7.390874 3.007021 9.561275 3.837585 5.967931 2.980687 10.449855 3.177987 10.449415 2.366446 7.868185 3.592855 4.248285 7.546697 8.101998 3.521968 3.919689 9.867399 9.946728 4.316291 3.345470 6.093004 5.317178 2.513615 4.052922 10.266556 11.495905 1.724544 0.000000 3.815212 4.238533 8.757442 4.075116 10.121867 5.668830 6.669548 1.020909 6.747078 2.137537 5.921826 2.523509 8.238923 3.301348 4.459551 2.919041 9.285268 3.911603 9.377407 4.528240 6.634103 2.823367 6.117112 6.526954 2.357274 3.590436 8.508981 8.533428 3.410548 4.207411 4.570724 4.008934 3.769425 2.413364 9.216855 10.282678 3.471450 4.882914 5.988088 7.008536 0.000000 5.480543 5.527683 9.640852 2.445716 11.221753 4.359561 7.714516 1.021867 8.014043 2.126050 7.376502 3.354113 9.550890 3.008071 5.950415 3.838235 10.443809 2.982165 10.443135 3.184682 7.859259 2.365947 7.535421 8.083297 3.591530 4.248471 9.854202 9.935119 3.523019 3.920715 6.071032 5.303718 4.322217 3.343850 10.266556 11.488942 2.509757 4.053335 6.999590 7.893622 1.725155 0.000000 7.774651 8.388164 0.996219 11.678246 2.380874 13.593532 3.981592 9.828979 3.971419 10.488236 5.438449 10.046950 4.109568 12.016112 5.874566 8.778129 3.283320 12.692867 1.975314 12.701446 3.364064 10.417993 6.109767 5.883112 10.029475 10.900664 5.085090 4.442510 12.258934 12.579996 5.754197 5.616881 9.060491 7.948298 3.461838 4.035857 12.291868 13.762407 4.872530 3.234413 9.038313 9.847272 0.000000 8.357632 7.747561 11.673157 0.996221 13.569641 2.380631 9.801891 3.976175 10.460609 3.954134 10.015005 5.417188 11.987510 4.097839 8.745014 5.847414 12.667782 3.283001 12.678212 1.975215 10.394318 3.337038 9.997169 10.867210 6.094211 5.859761 12.225438 12.552821 5.077381 4.424680 9.027225 7.915379 5.726381 5.587978 12.270282 13.737063 3.465845 4.040036 9.004851 9.825474 4.868770 3.235109 11.866052 0.000000 C12H24N2O4S2 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 0 0 0 0 300.2693999999998 AuxInfo=1/0/N:13,14,17,18,11,12,15,16,9,10,19,20,7,8,3,5,4,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,17)(16,18)(19,20)/CRV:11.3,12.3,16.1,18.1/rA:44SSOOO1O1NNCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;;;s7;s8;s9;s10;s9;s10;s1s11;s2s12;s13;s14;s3s5s17;s4s6s18;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s7;s7;s8;s8;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5198219 0.0689769 0.0644404 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= 75956 LenC2= 11520 LenP2D= 34146. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 2.73D-03 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 236 236 236 236 236 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1676.38304286779 -1675.91474512302 0.468297744767 -1676.71832615628 -0.803581033259 -1676.85159062947 -0.133264473191 -1676.86634120027 -0.014750570795 -1676.93136955307 -0.065028352806 -1676.94353510886 -0.012165555793 -1676.94400670943 -0.000471600571 -1676.94406098557 -0.000054276139 -1676.94406261597 -0.000001630396 -1676.94403492550 0.000027690472 -1676.94403447110 0.000000454397 -1676.94403537596 -0.000000904857 -1676.94403624817 -0.000000872210 -1676.94403637913 -0.000000130968 -1676.94403638110 -0.000000001965 -1676.94403638143 -0.000000000330 -1676.94403638140 0.000000000027 -1676.94403638 18 1.670471597695e+03 -7.490260409715e+03 2.372803829727e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 231334 IEndB= 231334 NGot= 402653184 MDV= 402508451 LenX= 402508451 LenY= 402438314 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652476 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 610000000 NMat= 135 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.54D-14 1.00D-09 XBig12= 2.65D+02 5.16D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.54D-14 1.00D-09 XBig12= 1.19D+02 2.33D+00. 132 vectors produced by pass 2 Test12= 1.54D-14 1.00D-09 XBig12= 6.53D-01 9.14D-02. 132 vectors produced by pass 3 Test12= 1.54D-14 1.00D-09 XBig12= 2.67D-04 1.26D-03. 69 vectors produced by pass 4 Test12= 1.54D-14 1.00D-09 XBig12= 1.36D-08 1.01D-05. 6 vectors produced by pass 5 Test12= 1.54D-14 1.00D-09 XBig12= 9.79D-13 7.85D-08. 3 vectors produced by pass 6 Test12= 1.54D-14 1.00D-09 XBig12= 4.81D-16 1.75D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 606 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 198.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 255.564 -0.035 173.929 -23.778 -0.036 167.404 350.475 -0.093 292.075 -79.155 -0.069 357.197 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3837.500S 2017-10-18T00:04:53.000+02:00 -88.10630 -88.10623 -18.81620 -18.81619 -18.77115 -18.77113 -13.96958 -13.96938 -10.04134 -10.04132 -9.93747 -9.93735 -9.93701 -9.93683 -9.91339 -9.91339 -9.90590 -9.90582 -9.90371 -9.90368 -7.70516 -7.70510 -5.72975 -5.72968 -5.72411 -5.72404 -5.71339 -5.71332 -1.01911 -1.01910 -0.93947 -0.93945 -0.80721 -0.80685 -0.74735 -0.72284 -0.72049 -0.71948 -0.67721 -0.65297 -0.62564 -0.60434 -0.57448 -0.55921 -0.54569 -0.52607 -0.51670 -0.51656 -0.46061 -0.45891 -0.45147 -0.45105 -0.42477 -0.42428 -0.41806 -0.41498 -0.41209 -0.40748 -0.40581 -0.40053 -0.38423 -0.38079 -0.37086 -0.36869 -0.36439 -0.35517 -0.34492 -0.34189 -0.32870 -0.32744 -0.32439 -0.31632 -0.31179 -0.31123 -0.30905 -0.30499 -0.30029 -0.28786 -0.28136 -0.27809 -0.27795 -0.23611 -0.23607 -0.21291 -0.21180 -0.17654 -0.17601 -0.10164 -0.05714 -0.05709 -0.00170 0.00585 0.02929 0.02962 0.05710 0.07032 0.08870 0.09203 0.09602 0.10319 0.10329 0.10423 0.11164 0.11263 0.13002 0.13155 0.13559 0.13996 0.14302 0.14466 0.14500 0.15363 0.16214 0.16331 0.16375 0.16517 0.17096 0.17437 0.18011 0.18070 0.19028 0.19121 0.19382 0.20081 0.21416 0.21960 0.22866 0.23249 0.24434 0.24660 0.26149 0.26276 0.26516 0.27800 0.29832 0.30811 0.31109 0.31598 0.31784 0.32283 0.32765 0.33409 0.33703 0.34110 0.35259 0.36733 0.38005 0.38120 0.38476 0.39151 0.39619 0.40954 0.41200 0.42243 0.43664 0.43982 0.44540 0.44615 0.46328 0.46406 0.47588 0.47706 0.48252 0.48426 0.49153 0.49576 0.51018 0.51982 0.53157 0.53211 0.55156 0.57157 0.58716 0.59450 0.60628 0.60965 0.62072 0.64145 0.65053 0.65809 0.68291 0.68819 0.70198 0.70702 0.74484 0.74832 0.75440 0.77689 0.79388 0.79615 0.80208 0.80754 0.82110 0.83348 0.83957 0.84951 0.89477 0.89983 0.91491 0.93355 0.94460 0.95106 0.95867 0.96331 0.97798 0.98588 0.99240 0.99401 1.03049 1.03391 1.04441 1.04642 1.07587 1.09246 1.11676 1.11752 1.13247 1.14257 1.15201 1.15588 1.16244 1.16487 1.18416 1.19708 1.27953 1.28508 1.30156 1.30247 1.38555 1.41201 1.46725 1.47895 1.59676 1.59877 1.66487 1.66669 5.08419 5.13048 5.13167 5.16597 5.19144 5.20964 7.35964 7.36882 22.38265 22.38364 22.49951 22.50318 22.57143 22.57525 22.61396 22.61523 22.65519 22.65536 22.66275 22.66527 31.48635 31.49025 41.44367 41.44415 41.51396 41.51417 191.58984 191.59184 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 41 42 43 44 S S O O O O N N 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 H H H H H H 0.030181 0.030345 -0.434598 -0.434764 -0.226648 -0.226678 -0.659205 -0.659903 -0.001747 -0.001028 -0.371916 -0.372214 -0.403046 -0.403218 -0.738159 -0.738273 -0.473429 -0.473212 0.181974 0.181904 0.202791 0.203195 0.233679 0.228854 0.233513 0.228850 0.222168 0.212419 0.222276 0.212316 0.271006 0.269800 0.271024 0.270295 0.256159 0.236740 0.255723 0.236823 0.284714 0.302704 0.284963 0.302763 0.375382 0.375481 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 S S O O O O N N C C C C C C C C C C C C 0.030181 0.030345 -0.059216 -0.059283 -0.226648 -0.226678 -0.071788 -0.072178 0.201044 0.202167 0.090616 0.090148 0.031541 0.031373 -0.197353 -0.196954 0.019470 0.019334 0.181974 0.181904 0.00000 -4.33223692e-03 1.04472296e+00 -2.05516366e-03 2.55564187e+02 -3.50143236e-02 1.73929434e+02 -2.37776661e+01 -3.61482889e-02 1.67403845e+02 -3.5777 -0.0020 0.0012 0.0018 2.6266 5.3543 7.8800 10.5499 17.0076 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.7578 10.4445 16.9879 20.4271 24.5503 34.6783 39.3059 54.5682 58.9798 90.5134 90.9377 91.1042 105.8523 132.7271 140.3524 188.6826 196.4145 197.9805 202.6202 212.2760 235.3590 274.8197 276.3691 280.0985 292.2304 364.9521 366.8271 412.2665 416.6018 416.8078 469.0594 470.1474 491.1234 492.1952 525.2587 525.7773 539.6729 543.6529 618.1093 618.6752 657.7745 661.8490 708.2014 708.7148 749.2612 750.6685 781.9716 782.0006 815.7840 816.1700 918.5347 919.2127 939.3425 940.4721 963.5621 965.2350 998.0805 998.8976 1038.0490 1038.2534 1069.1076 1070.2297 1088.9885 1089.3831 1100.4587 1102.9250 1137.7133 1137.9634 1176.8445 1177.3462 1203.1486 1204.6635 1224.8457 1228.5724 1237.9452 1242.6201 1269.8806 1270.5625 1287.0570 1287.2311 1299.0341 1300.7801 1319.2708 1320.0570 1336.4219 1338.1181 1355.2303 1355.5718 1360.1247 1360.3796 1426.8220 1429.3329 1450.8144 1450.9875 1457.5771 1457.7480 1464.1078 1464.5464 1626.5867 1627.4742 1672.3967 1672.7089 2898.9566 2901.1330 2980.6348 2981.0451 2984.6794 2985.1159 3001.0001 3002.0970 3031.9249 3032.2062 3045.6260 3045.9846 3052.1289 3052.4235 3078.4000 3079.5907 3104.9965 3105.0947 3491.9774 3493.3561 3504.9677 3505.1048 3628.6838 3630.2645 8.0398 5.4964 4.8995 6.3762 7.6305 7.6591 7.5044 5.5060 6.1109 2.9503 3.3923 2.8150 3.6820 2.5799 5.4617 2.3656 1.8685 2.3598 1.9116 1.7741 2.9575 5.1425 3.5281 3.2440 5.7811 2.9798 2.9781 15.6807 2.4113 2.4417 1.9721 1.9888 2.5863 2.6246 3.4021 3.5736 1.3052 1.2712 1.2824 1.2850 4.2518 4.5357 3.4463 3.4648 1.2905 1.3166 2.2095 2.2224 3.2768 3.2852 2.1504 2.2107 2.6403 2.7180 1.7923 1.7338 1.8584 1.8605 2.2046 2.2068 2.6339 2.6153 2.5999 2.5187 1.2873 1.2418 2.3018 2.3000 1.2043 1.2043 1.2072 1.2187 1.4242 1.4454 1.3077 1.2848 1.4447 1.4422 1.1933 1.1892 1.2959 1.2869 1.4300 1.4453 1.4407 1.4233 1.3648 1.3447 1.4585 1.4864 1.0924 1.0901 1.0896 1.0895 1.1257 1.1256 1.0843 1.0837 1.1038 1.1039 7.7704 7.7699 1.0828 1.0828 1.0601 1.0599 1.0612 1.0612 1.0576 1.0581 1.0610 1.0610 1.0994 1.0994 1.1007 1.1008 1.1056 1.1049 1.1044 1.1043 1.0446 1.0446 1.0638 1.0638 1.1012 1.1013 0.0003 0.0004 0.0008 0.0016 0.0027 0.0054 0.0068 0.0097 0.0125 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