Gaussian 09 GINC-KIMIK2028 CBGUSER 000245852 EM64L-G09RevD.01 31-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 264.15279999999984 0 1 AuxInfo=1/0/N:9,10,11,12,13,14,15,16,17,18,19,20,7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:9.3,10.3,11.3,12.3,17.1,18.1,19.1,20.1/rA:42O1O1O1O1NNNNCCCCCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10;s11;s12;s13;s14;s1s5s15;s2s6s16;s3s5s7;s4s6s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s5;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32388.inp" -scrdir="/scratch/" chk=000245852.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000245852 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 16 16 16 16 14 14 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 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 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 18 19 20 17 19 37 18 20 38 19 39 40 20 41 42 10 11 21 22 12 23 24 13 25 26 14 27 28 15 29 30 16 31 32 17 33 34 18 35 36 1.2052 1.2052 1.2087 1.2087 1.4344 1.4432 1.0219 1.4344 1.4431 1.022 1.4117 1.0141 1.007 1.4118 1.0142 1.007 1.5343 1.5349 1.1076 1.1077 1.5349 1.1077 1.1076 1.5325 1.1072 1.1075 1.5325 1.1072 1.1075 1.5349 1.1092 1.1102 1.5349 1.1102 1.1092 1.5146 1.1087 1.1111 1.5146 1.1111 1.1087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 19 18 18 20 19 19 39 20 20 41 10 10 10 11 11 21 9 9 9 12 12 23 9 9 9 13 13 25 10 10 10 14 14 27 11 11 11 15 15 29 12 12 12 16 16 31 13 13 13 17 17 33 14 14 14 18 18 35 1 1 5 2 2 6 3 3 5 4 4 6 5 5 5 6 6 6 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 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 37 37 17 17 37 37 20 20 38 38 18 18 38 38 39 39 40 40 41 41 42 42 11 11 11 21 21 21 22 22 22 10 10 10 21 21 21 22 22 22 9 9 9 23 23 23 24 24 24 9 9 9 25 25 25 26 26 26 10 10 10 27 27 27 28 28 28 11 11 11 29 29 29 30 30 30 12 12 12 31 31 31 32 32 32 13 13 33 33 34 34 14 14 35 35 36 36 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 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 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 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 19 19 19 19 20 20 20 20 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 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 1 15 1 15 3 7 3 7 2 16 2 16 4 8 4 8 3 5 3 5 4 6 4 6 12 23 24 12 23 24 12 23 24 13 25 26 13 25 26 13 25 26 14 27 28 14 27 28 14 27 28 15 29 30 15 29 30 15 29 30 16 31 32 16 31 32 16 31 32 17 33 34 17 33 34 17 33 34 18 35 36 18 35 36 18 35 36 1 5 1 5 1 5 2 6 2 6 2 6 -16.5562 165.4175 168.8361 -9.1902 -34.4505 150.8312 140.2546 -34.4637 16.5574 -165.4106 -168.8262 9.2059 34.3119 -150.9659 -140.4012 34.321 10.9906 -174.1622 157.8587 -27.2941 -10.981 174.1674 -157.8356 27.3128 179.9867 57.9993 -57.9915 57.965 -64.0224 179.9868 -58.0259 179.9867 63.9959 179.9341 -58.0108 57.9776 -58.0161 64.039 -179.9726 57.9008 179.9558 -64.0558 -179.9555 57.9898 -57.9993 -57.9217 -179.9763 64.0346 57.9954 -64.0592 179.9517 -179.9214 57.8835 -57.9167 58.2287 -63.9664 -179.7666 -58.1482 179.6567 63.8565 179.905 57.9004 -57.9001 -58.2451 179.7503 63.9497 58.1325 -63.8722 -179.6727 178.8043 -58.5703 57.7026 -58.5358 64.0896 -179.6375 56.2802 178.9056 -64.8215 -178.8067 -57.7127 58.559 -56.2821 64.8118 -178.9165 58.5343 179.6282 -64.1 -1.4923 176.4155 -123.5191 54.3886 119.7082 -62.3841 1.5728 -176.341 -119.624 62.4622 123.6044 -54.3094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 252 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 42 42 42 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= 13530 NPrTT= 68382 LenC2= 9168 LenP2D= 28640. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.38D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00075 0.00207 0.00303 0.00304 0.00304 0.00312 0.00333 0.00336 0.00403 0.00573 0.01106 0.01121 0.01192 0.01237 0.01243 0.01404 0.01536 0.01704 0.01743 0.03340 0.03423 0.03424 0.03460 0.03466 0.03482 0.03489 0.03559 0.04140 0.04373 0.04749 0.04773 0.04778 0.04788 0.04790 0.04802 0.04910 0.05388 0.05394 0.05659 0.08321 0.08324 0.08355 0.08358 0.08412 0.08414 0.09317 0.09420 0.12179 0.12200 0.12227 0.12230 0.12269 0.12272 0.12961 0.12998 0.14623 0.15796 0.15973 0.16000 0.16004 0.16058 0.19913 0.21667 0.21887 0.21892 0.21901 0.21908 0.21922 0.21962 0.22067 0.22977 0.24632 0.24956 0.25000 0.25000 0.25023 0.25038 0.25619 0.27066 0.28966 0.28972 0.28975 0.29010 0.29142 0.29195 0.30074 0.30907 0.31757 0.32491 0.32528 0.32581 0.32671 0.32685 0.32689 0.32745 0.32786 0.32850 0.32853 0.32861 0.32868 0.32868 0.32888 0.32895 0.32968 0.37296 0.38994 0.39166 0.40384 0.43727 0.43919 0.44031 0.44242 0.45285 0.45608 0.46485 0.47034 0.85602 0.99411 1.00559 1.02254 RFO step: Lambda=-9.70626867D-09. 1 2 3 0.00157032 0.00000111 0.00000000 0.00000060 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 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 2.36823 2.36824 2.36709 2.36708 2.67813 2.71237 1.93360 2.67812 2.71237 1.93359 2.63909 1.92419 1.92480 2.63910 1.92419 1.92480 2.91979 2.92011 2.09767 2.09728 2.92011 2.09728 2.09767 2.91776 2.09880 2.09853 2.91776 2.09880 2.09853 2.91515 2.09407 2.08952 2.91517 2.08952 2.09407 2.90576 2.09618 2.09836 2.90575 2.09836 2.09618 2.20836 2.03086 2.04061 2.20835 2.03087 2.04059 2.03543 2.14970 2.07238 2.03543 2.14968 2.07238 1.97616 1.90785 1.90896 1.90728 1.90532 1.85431 1.97617 1.90896 1.90785 1.90531 1.90728 1.85431 1.96965 1.90494 1.90548 1.91704 1.90820 1.85497 1.96964 1.90495 1.90548 1.91705 1.90820 1.85497 1.96517 1.91612 1.92467 1.90902 1.89242 1.85290 1.96518 1.92467 1.91612 1.89240 1.90903 1.85291 1.96524 1.92754 1.90688 1.93471 1.86914 1.85597 1.96522 1.90685 1.92756 1.86910 1.93476 1.85598 2.15529 2.15403 1.97384 2.15528 2.15400 1.97388 2.18024 2.15176 1.95048 2.18024 2.15176 1.95047 -0.19547 2.93859 3.03742 -0.11171 -0.37221 2.80883 2.67764 -0.42450 0.19558 -2.93866 -3.03734 0.11160 0.37238 -2.80883 -2.67743 0.42454 -0.03557 3.06733 2.86102 -0.31927 0.03551 -3.06723 -2.86096 0.31949 3.14157 1.01261 -1.01093 1.01089 -1.11807 3.14158 -1.01265 3.14157 1.11803 3.13395 -1.01258 1.00819 -1.01824 1.11842 3.13919 1.00295 3.13961 -1.12281 -3.13392 1.01260 -1.00818 -1.00292 -3.13959 1.12282 1.01826 -1.11841 -3.13918 3.13142 1.00007 -1.03557 1.00156 -1.12980 3.11775 -1.02754 3.12428 1.08865 -3.13147 1.03555 -1.00009 -1.00159 -3.11775 1.12978 1.02751 -1.08865 -3.12430 3.00872 -1.10132 0.93423 -1.13910 1.03404 3.06960 0.87424 3.04738 -1.20025 -3.00857 -0.93416 1.10140 -0.87411 1.20030 -3.04732 1.13924 -3.06954 -1.03398 -0.48059 2.66852 -2.64979 0.49933 1.61580 -1.51826 0.48117 -2.66776 -1.61516 1.51909 2.65042 -0.49852 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 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2.36825 2.36826 2.36706 2.36706 2.67807 2.71242 1.93359 2.67806 2.71242 1.93358 2.63903 1.92419 1.92479 2.63904 1.92419 1.92479 2.91977 2.92012 2.09767 2.09727 2.92012 2.09727 2.09768 2.91773 2.09879 2.09853 2.91773 2.09879 2.09853 2.91520 2.09409 2.08951 2.91522 2.08951 2.09410 2.90578 2.09617 2.09834 2.90578 2.09834 2.09616 2.20830 2.03090 2.04063 2.20829 2.03091 2.04063 2.03543 2.14976 2.07239 2.03543 2.14974 2.07239 1.97615 1.90784 1.90898 1.90728 1.90532 1.85430 1.97616 1.90898 1.90784 1.90531 1.90728 1.85430 1.96964 1.90494 1.90549 1.91705 1.90820 1.85496 1.96964 1.90494 1.90550 1.91706 1.90819 1.85496 1.96518 1.91610 1.92471 1.90902 1.89237 1.85291 1.96519 1.92471 1.91610 1.89235 1.90903 1.85293 1.96522 1.92753 1.90681 1.93486 1.86907 1.85597 1.96521 1.90679 1.92754 1.86904 1.93490 1.85598 2.15524 2.15400 1.97392 2.15524 2.15397 1.97395 2.18022 2.15180 1.95046 2.18022 2.15181 1.95045 -0.19550 2.93853 3.03718 -0.11197 -0.37288 2.80821 2.67717 -0.42492 0.19554 -2.93853 -3.03716 0.11195 0.37296 -2.80814 -2.67708 0.42501 -0.03558 3.06727 2.86131 -0.31903 0.03558 -3.06726 -2.86123 0.31911 3.14158 1.01262 -1.01093 1.01091 -1.11805 3.14159 -1.01263 3.14159 1.11804 3.13397 -1.01254 1.00822 -1.01823 1.11844 3.13921 1.00296 3.13963 -1.12279 -3.13397 1.01254 -1.00822 -1.00295 -3.13963 1.12279 1.01823 -1.11844 -3.13921 3.13139 1.00003 -1.03564 1.00152 -1.12984 3.11768 -1.02757 3.12425 1.08859 -3.13140 1.03565 -1.00003 -1.00153 -3.11767 1.12984 1.02756 -1.08857 -3.12425 3.00857 -1.10130 0.93422 -1.13926 1.03406 3.06957 0.87407 3.04739 -1.20028 -3.00845 -0.93415 1.10137 -0.87395 1.20034 -3.04733 1.13939 -3.06951 -1.03399 -0.48263 2.66651 -2.65192 0.49723 1.61363 -1.52041 0.48322 -2.66589 -1.61299 1.52109 2.65255 -0.49656 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000005 0.005357 0.001570 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.362913e-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 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 18 19 20 17 19 37 18 20 38 19 39 40 20 41 42 10 11 21 22 12 23 24 13 25 26 14 27 28 15 29 30 16 31 32 17 33 34 18 35 36 1.2532 1.2532 1.2526 1.2526 1.4172 1.4353 1.0232 1.4172 1.4353 1.0232 1.3965 1.0182 1.0186 1.3965 1.0182 1.0186 1.5451 1.5453 1.11 1.1098 1.5453 1.1098 1.11 1.544 1.1106 1.1105 1.544 1.1106 1.1105 1.5426 1.1081 1.1057 1.5426 1.1057 1.1081 1.5377 1.1093 1.1104 1.5377 1.1104 1.1093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 17 17 19 18 18 20 19 19 39 20 20 41 10 10 10 11 11 21 9 9 9 12 12 23 9 9 9 13 13 25 10 10 10 14 14 27 11 11 11 15 15 29 12 12 12 16 16 31 13 13 13 17 17 33 14 14 14 18 18 35 1 1 5 2 2 6 3 3 5 4 4 6 5 5 5 6 6 6 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 18 18 18 19 19 19 20 20 20 19 37 37 20 38 38 39 40 40 41 42 42 11 21 22 21 22 22 12 23 24 23 24 24 13 25 26 25 26 26 14 27 28 27 28 28 15 29 30 29 30 30 16 31 32 31 32 32 17 33 34 33 34 34 18 35 36 35 36 36 5 15 15 6 16 16 5 7 7 6 8 8 126.5295 116.3595 116.9181 126.5291 116.3605 116.9175 116.6214 123.169 118.7388 116.6215 123.1675 118.7386 113.2257 109.3119 109.3754 109.2789 109.1667 106.244 113.2261 109.3751 109.3119 109.1663 109.2791 106.2439 112.8524 109.145 109.176 109.8386 109.3321 106.2817 112.8521 109.1455 109.1761 109.8389 109.3316 106.2818 112.5957 109.7859 110.2756 109.3788 108.4279 106.1631 112.5963 110.2753 109.7856 108.4265 109.3792 106.164 112.5997 110.4398 109.256 110.8508 107.0936 106.3392 112.5986 109.2545 110.4409 107.0915 110.8538 106.3397 123.489 123.4168 113.0928 123.4886 123.415 113.0949 124.9185 123.2866 111.7543 124.9185 123.2869 111.7537 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 19 19 37 37 17 17 37 37 20 20 38 38 18 18 38 38 39 39 40 40 41 41 42 42 11 11 11 21 21 21 22 22 22 10 10 10 21 21 21 22 22 22 9 9 9 23 23 23 24 24 24 9 9 9 25 25 25 26 26 26 10 10 10 27 27 27 28 28 28 11 11 11 29 29 29 30 30 30 12 12 12 31 31 31 32 32 32 13 13 33 33 34 34 14 14 35 35 36 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 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 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 15 15 15 15 15 15 16 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 19 19 19 19 20 20 20 20 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 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 1 15 1 15 3 7 3 7 2 16 2 16 4 8 4 8 3 5 3 5 4 6 4 6 12 23 24 12 23 24 12 23 24 13 25 26 13 25 26 13 25 26 14 27 28 14 27 28 14 27 28 15 29 30 15 29 30 15 29 30 16 31 32 16 31 32 16 31 32 17 33 34 17 33 34 17 33 34 18 35 36 18 35 36 18 35 36 1 5 1 5 1 5 2 6 2 6 2 -11.1998 168.3686 174.0311 -6.4005 -21.3261 160.9342 153.4174 -24.3223 11.2058 -168.373 -174.0269 6.3943 21.336 -160.9339 -153.4056 24.3244 -2.0381 175.7448 163.9241 -18.293 2.0343 -175.7391 -163.9211 18.3055 179.9985 58.0181 -57.9222 57.9197 -64.0607 179.999 -58.0208 179.9989 64.0586 179.5619 -58.0163 57.7652 -58.3409 64.0809 179.8624 57.4646 179.8863 -64.3321 -179.5602 58.0176 -57.7643 -57.4632 -179.8854 64.3327 58.3421 -64.0801 -179.862 179.4174 57.2996 -59.3337 57.3851 -64.7327 178.634 -58.8739 179.0082 62.3749 -179.4198 59.3329 -57.3011 -57.3869 -178.6342 64.7318 58.8721 -62.3752 -179.0092 172.3868 -63.1012 53.5276 -65.2656 59.2463 175.8751 50.0902 174.6022 -68.769 -172.3786 -53.5237 63.1055 -50.0829 68.7721 -174.5987 65.2734 -175.8716 -59.2424 -27.5361 152.8952 -151.8218 28.6094 92.5787 -86.99 27.5692 -152.8516 -92.5417 87.0375 151.8579 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.15279999999984 AuxInfo=1/0/N:9,10,11,12,13,14,15,16,17,18,19,20,7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:9.3,10.3,11.3,12.3,17.1,18.1,19.1,20.1/rA:42O1O1O1O1NNNNCCCCCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10;s11;s12;s13;s14;s1s5s15;s2s6s16;s3s5s7;s4s6s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s5;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.832795 0.000000 2.952495 14.375925 0.000000 14.376386 2.951558 17.051732 0.000000 2.300794 12.640246 2.347256 15.327781 0.000000 12.640180 2.300872 15.327236 2.347241 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2.759453 7.762367 2.177722 9.142143 1.110403 10.316249 2.144994 12.798864 4.196850 5.110122 5.392316 4.429122 4.751649 6.780469 6.993578 3.059502 2.533432 7.685551 7.897242 2.550105 3.091952 9.285517 9.370116 0.000000 10.370050 3.310512 13.266911 4.874997 11.625239 2.567598 13.908765 4.633215 5.325683 4.279153 6.722638 2.852886 7.859577 2.192121 9.228390 1.109250 10.382655 2.192987 12.923301 3.999037 5.521018 5.212107 4.807218 4.448716 7.070363 6.829316 2.631857 3.204721 7.991742 7.804023 3.090017 2.518210 9.537248 9.285710 1.776647 0.000000 3.226150 12.573843 3.225598 15.472228 1.023215 13.809595 2.489147 16.085121 6.361102 7.498509 4.962120 8.872844 3.950373 10.049354 2.527354 11.402760 2.084018 12.580931 2.106390 15.118849 6.471952 6.728515 7.417504 7.642254 4.837009 5.179211 9.139916 8.949991 4.132195 4.503143 10.009406 10.156359 2.205618 2.922544 11.439172 11.666787 0.000000 12.573939 3.226151 15.472107 3.225567 13.809644 1.023214 16.085399 2.489136 7.498458 6.360916 8.872689 4.962083 10.049313 3.950158 11.402623 2.527406 12.580932 2.084024 15.118919 2.106385 7.642375 7.417466 6.728353 6.471542 9.139734 8.949696 4.836924 5.179465 10.156433 10.009401 4.503020 4.131608 11.666563 11.438983 2.923167 2.205414 13.819989 0.000000 4.978498 15.980558 2.544194 18.840850 3.273116 17.108331 1.018236 19.379039 9.547460 10.825564 8.265093 12.111723 7.003669 13.386529 5.733770 14.669360 4.555742 15.922421 2.064348 18.450243 9.541172 9.742851 10.817792 10.995992 8.253434 8.489876 12.266679 12.103888 6.995562 7.252464 13.398639 13.525696 5.640669 6.078328 14.632329 14.859952 3.486351 17.043907 0.000000 4.658847 14.657581 3.242741 17.530612 2.554382 15.914489 1.018560 18.219084 8.456290 9.655331 7.160147 10.960166 6.028428 12.177678 4.766362 13.480912 3.906565 14.676636 2.131737 17.219653 8.383046 8.817476 9.517740 9.902413 6.971673 7.492477 11.241601 10.901020 5.930103 6.512020 12.087297 12.373499 4.397265 5.255228 13.409733 13.772654 2.358140 15.920953 1.752602 0.000000 15.980556 4.978501 18.840566 2.544205 17.108166 3.273114 19.379057 1.018237 10.825418 9.547180 12.111431 8.265002 13.386361 7.003427 14.669056 5.733792 15.922268 4.555743 18.450102 2.064354 10.996038 10.817677 9.742570 9.540654 12.266341 12.103429 8.253325 8.490062 13.525670 13.398523 7.252270 6.994973 14.859542 14.631948 6.078808 5.640537 17.043652 3.486325 20.354308 19.173288 0.000000 14.657507 4.658759 17.530151 3.242732 15.914112 2.554382 18.218875 1.018561 9.655025 8.455777 10.959645 7.159934 12.177341 6.027979 13.480393 4.766383 14.676327 3.906535 17.219309 2.131726 9.902370 9.517503 8.816929 8.382203 11.241008 10.900268 6.971498 7.492645 12.373359 12.087041 6.511578 5.929157 13.772014 13.409081 5.255846 4.397211 15.920431 2.358189 19.173061 18.084984 1.752602 0.000000 2.1261584 0.0455003 0.0448424 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= 210 212 213 215 216 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 13530 NPrTT= 68382 LenC2= 9092 LenP2D= 28440. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.36D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 211 212 213 213 215 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -988.525369078126 -988.113582650132 0.411786427995 -988.948894510535 -0.835311860403 -989.108779693052 -0.159885182517 -989.182885993923 -0.074106300871 -989.187250819993 -0.004364826070 -989.188185523153 -0.000934703160 -989.188267039189 -0.000081516036 -989.188270697394 -0.000003658205 -989.187898591499 0.000372105895 -989.187898408819 0.000000182680 -989.187898799552 -0.000000390733 -989.187898818425 -0.000000018873 -989.187898850844 -0.000000032419 -989.187898851544 -0.000000000700 -989.187898851543 0.000000000000 -989.187898851568 -0.000000000024 -989.187898852 17 9.853193876422e+02 -5.060544315292e+03 1.712002862290e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274105. IVT= 200170 IEndB= 200170 NGot= 939524096 MDV= 492602932 LenX= 492602932 LenY= 492542955 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.37582006e-03 1.36634785e-03 1.16919657e-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 8 8 8 8 7 7 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 -0.000241838 0.071535354 0.012182512 0.000242556 -0.071550374 -0.012158335 0.011338698 0.057096205 -0.032655817 -0.011362579 -0.057129004 0.032565082 0.003251049 -0.000670847 0.001925304 -0.003256962 0.000670632 -0.001920010 -0.008049206 0.005202249 0.001116526 0.008052671 -0.005208313 -0.001121547 -0.000275750 -0.005770493 -0.001375287 0.000271939 0.005774374 0.001375301 0.001615492 0.005340014 0.001095318 -0.001612505 -0.005345632 -0.001098326 0.001236313 -0.000106448 -0.000317200 -0.001230662 0.000105178 0.000323861 -0.007916130 0.000484827 -0.002662584 0.007917252 -0.000487257 0.002667186 0.016200054 -0.071031039 -0.010699487 -0.016199150 0.071054803 0.010660511 -0.005008592 -0.054190535 0.027329809 0.005024907 0.054218649 -0.027234961 0.000085104 -0.000704522 0.001648374 0.000151235 0.000092707 -0.001731622 -0.000151525 -0.000093385 0.001732397 -0.000085780 0.000704558 -0.001647647 -0.000412086 -0.000835148 0.002073824 -0.000242855 0.000374130 -0.001957031 0.000412270 0.000837597 -0.002073299 0.000242523 -0.000374871 0.001956132 -0.000267735 -0.001732647 -0.000775194 -0.000032642 -0.002720264 0.000483099 0.000033115 0.002721319 -0.000482164 0.000268024 0.001730845 0.000774566 0.001635109 0.000003460 0.000782941 0.001284289 0.000962591 0.001024335 -0.001279968 -0.000962148 -0.001026804 -0.001641597 -0.000000700 -0.000784888 -0.001311168 -0.000869042 0.000125754 0.001307821 0.000861488 -0.000116273 0.004802846 0.003105220 -0.006743365 -0.006409506 -0.009377048 0.008254890 -0.004794418 -0.003114736 0.006736469 0.006409386 0.009398256 -0.008252349 0.071550374 0.017552964 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -989.207421578344 -989.207518996489 -0.000097418144 -989.207729141223 -0.000210144734 -989.207727953128 0.000001188095 -989.207729562256 -0.000001609129 -989.207729578171 -0.000000015915 -989.207729598295 -0.000000020123 -989.207729599236 -0.000000000941 -989.207729599411 -0.000000000175 -989.207729599430 -0.000000000019 -989.207729599 10 9.845130647530e+02 -5.029571557125e+03 1.696944318825e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274105. IVT= 200170 IEndB= 200170 NGot= 939524096 MDV= 492602932 LenX= 492602932 LenY= 492542955 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= 29890 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.746752 -18.746749 -18.743064 -18.743061 -14.049334 -14.049333 -14.033843 -14.033841 -10.045442 -10.045440 -10.016584 -10.016581 -9.917967 -9.917964 -9.896536 -9.896532 -9.895002 -9.895000 -9.891666 -9.891582 -0.977559 -0.977558 -0.953034 -0.953032 -0.865980 -0.865979 -0.827981 -0.827981 -0.740909 -0.729163 -0.701900 -0.666998 -0.632843 -0.608313 -0.581468 -0.547138 -0.531964 -0.530837 -0.524401 -0.520072 -0.518195 -0.516879 -0.478540 -0.477879 -0.443909 -0.439689 -0.431057 -0.420762 -0.410497 -0.399519 -0.388935 -0.378131 -0.374523 -0.371396 -0.364760 -0.362747 -0.357078 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-0.95631 -1.03078 0.26272 0.17596 0.27322 0.09875 0.91860 0.32361 1.01634 -0.85473 0.26361 -0.57217 0.00199 -0.25247 -0.13590 -0.22516 -0.23541 0.04516 0.01342 0.15068 -0.02421 -0.13166 -0.16837 0.12353 0.17552 0.04081 -0.04609 -0.19683 -0.12804 -0.04200 0.00926 -0.10003 -0.01545 0.10932 0.03041 0.34880 -0.35482 0.05959 -0.14721 -0.15573 -0.31254 0.28664 0.02153 0.00099 -0.16212 -0.15273 -0.00253 -0.00100 0.00257 0.00747 -0.02191 -0.01559 -0.00202 0.00242 -0.00204 -0.00277 -0.00337 -0.00271 0.00016 0.00105 -0.01298 0.01198 0.00298 0.00287 -0.00845 0.00835 -0.00021 -0.00030 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 1.13255 0.85913 0.98025 0.85256 1.32717 1.04190 1.00177 0.43948 0.20087 0.35532 1.13255 0.85913 0.98025 0.85256 1.32714 1.04188 1.00182 0.43949 0.20089 0.35530 1.13254 0.85916 0.97961 0.84657 1.26618 1.04627 1.06289 0.40588 0.27999 0.33594 1.13254 0.85916 0.97961 0.84657 1.26614 1.04625 1.06295 0.40586 0.28007 0.33587 1.15920 0.83109 0.82933 0.72107 0.96058 0.98811 1.16129 0.13184 0.18196 0.49041 1.15920 0.83109 0.82934 0.72106 0.96058 0.98818 1.16123 0.13186 0.18206 0.49030 1.15912 0.83135 0.82366 0.72443 0.98047 1.08561 1.07761 0.23198 0.37084 0.35838 1.15912 0.83135 0.82366 0.72443 0.98047 1.08579 1.07741 0.23198 0.37115 0.35807 1.17430 0.81421 0.72330 0.62104 0.85765 0.88406 0.91098 0.04836 0.14901 0.20088 1.17430 0.81421 0.72330 0.62104 0.85765 0.88406 0.91098 0.04836 0.14901 0.20088 1.17430 0.81422 0.72297 0.62180 0.85975 0.88350 0.90950 0.04812 0.14934 0.18644 1.17430 0.81422 0.72297 0.62179 0.85975 0.88350 0.90950 0.04812 0.14934 0.18644 1.17428 0.81425 0.72354 0.61981 0.84309 0.89494 0.92280 0.03392 0.12962 0.21206 1.17428 0.81425 0.72354 0.61981 0.84309 0.89494 0.92280 0.03392 0.12964 0.21205 1.17427 0.81415 0.72415 0.66366 0.86627 0.88968 0.92106 0.09932 0.17192 0.23889 1.17427 0.81415 0.72415 0.66366 0.86627 0.88967 0.92107 0.09932 0.17188 0.23890 1.17461 0.81406 0.79257 0.25407 0.87877 0.85945 0.71866 0.05531 0.03121 0.14917 1.17461 0.81406 0.79257 0.25407 0.87876 0.85944 0.71869 0.05532 0.03122 0.14914 1.17453 0.81446 0.79551 0.13337 0.83638 0.83176 0.80734 0.14529 0.07799 0.10608 1.17453 0.81446 0.79550 0.13338 0.83638 0.83170 0.80741 0.14528 0.07808 0.10599 0.51362 0.29129 0.51348 0.28880 0.51348 0.28880 0.51362 0.29130 0.51403 0.29713 0.51342 0.29522 0.51403 0.29713 0.51342 0.29522 0.51299 0.28140 0.50996 0.24889 0.50996 0.24887 0.51299 0.28141 0.51280 0.27538 0.50643 0.24613 0.50643 0.24614 0.51281 0.27539 0.49570 0.20053 0.49570 0.20053 0.48684 0.16610 0.49262 0.19686 0.48684 0.16610 0.49262 0.19686 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 O O O O N N 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 -0.191009 -0.191023 -0.215016 -0.215015 -0.454896 -0.454901 -0.643437 -0.643437 -0.383805 -0.383800 -0.369939 -0.369942 -0.368305 -0.368312 -0.563371 -0.563343 0.272122 0.272124 0.277283 0.277292 0.195091 0.197717 0.197715 0.195088 0.188837 0.191360 0.188842 0.191363 0.205611 0.241150 0.241165 0.205595 0.211821 0.247438 0.247426 0.211808 0.303771 0.303772 0.347061 0.310518 0.347060 0.310520 0.00000 8.20951417e-05 -8.94302343e-04 -1.69387441e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0002 -0.0023 -0.0043 0.0049 -124.0446 -123.4110 -119.4341 -93.7095 53.1637 0.0035 -1.7480 -1.1144 2.8625 -93.7095 53.1637 0.0035 -0.5124 -0.9064 -1.7700 -0.6003 -0.7939 -0.7241 0.2985 -0.2715 -0.6081 -0.3396 -23164.6066 -569.9305 -288.3165 -5517.0700 4474.3333 15.7999 35.1020 392.3282 52.4629 -4592.4228 -4536.6413 -134.3874 -85.1533 263.2942 -21.5996 0 -989.2077296 8.08E-9 8.651E-6 -1.2996034,-0.8285632,2.1281666,-69.6706892,39.5259096,0.0025763 C01 [X(C12H22N4O4)] 0.0000821 -0.0008943 -0.0016939 @ 0.000010471 0.000007346 -0.000011671 -0.000012314 -0.000006769 0.000019594 -0.000007226 -0.000013001 -0.000008078 0.000007555 0.000007814 0.000002129 -0.000011852 -0.000006167 -0.000002485 0.000011659 0.000004195 0.000003780 -0.000024382 0.000015394 0.000005189 0.000026738 -0.000020084 -0.000009295 -0.000006019 -0.000000048 -0.000004368 0.000005885 -0.000000017 0.000004125 0.000008184 0.000001747 0.000004567 -0.000008522 -0.000001332 -0.000004559 -0.000016145 -0.000004948 -0.000007969 0.000016067 0.000004505 0.000008383 -0.000000411 -0.000010214 -0.000005057 -0.000000313 0.000011634 0.000012901 0.000008899 -0.000000719 0.000003363 -0.000006769 -0.000003029 -0.000027106 0.000029086 0.000011179 -0.000000761 -0.000032033 0.000002338 0.000017018 -0.000000631 0.000006413 -0.000002402 0.000000894 -0.000001385 -0.000006308 -0.000000834 0.000001230 0.000006364 0.000000562 -0.000006317 0.000002618 -0.000001038 0.000002330 0.000005115 -0.000000130 -0.000007655 0.000001589 0.000001164 -0.000002485 -0.000005066 0.000000283 0.000007795 -0.000001445 0.000000613 0.000007932 -0.000001412 0.000002325 -0.000003667 -0.000004287 -0.000002289 0.000003601 0.000003908 -0.000001084 -0.000007805 0.000001876 -0.000002442 0.000001326 0.000003820 -0.000000758 -0.000004947 0.000007173 0.000002562 0.000006779 -0.000006953 0.000001940 -0.000002382 -0.000003995 -0.000001203 0.000005045 0.000005907 0.000001700 -0.000005479 -0.000005985 0.000001853 0.000006127 -0.000000057 0.000005439 0.000004590 -0.000001755 -0.000001313 -0.000006756 -0.000000350 -0.000006171 -0.000004114 0.000001942 264.15279999999984 AuxInfo=1/0/N:9,10,11,12,13,14,15,16,17,18,19,20,7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:9.3,10.3,11.3,12.3,17.1,18.1,19.1,20.1/rA:42O1O1O1O1NNNNCCCCCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10;s11;s12;s13;s14;s1s5s15;s2s6s16;s3s5s7;s4s6s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s5;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000245852 EM64L-G09RevD.01 31-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C12H22N4O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 264.15279999999984 0 1 AuxInfo=1/0/N:9,10,11,12,13,14,15,16,17,18,19,20,7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:9.3,10.3,11.3,12.3,17.1,18.1,19.1,20.1/rA:42O1O1O1O1NNNNCCCCCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10;s11;s12;s13;s14;s1s5s15;s2s6s16;s3s5s7;s4s6s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s5;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-842.inp" -scrdir="/scratch/" chk=000245852-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000245852 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 16 16 16 16 14 14 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 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 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000081 0.000024 0.064781 0.025804 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.288906e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1358.9064748196 244 568 244 77 77 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 42 42 42 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 0 264.15279999999984 AuxInfo=1/0/N:9,10,11,12,13,14,15,16,17,18,19,20,7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:9.3,10.3,11.3,12.3,17.1,18.1,19.1,20.1/rA:42O1O1O1O1NNNNCCCCCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10;s11;s12;s13;s14;s1s5s15;s2s6s16;s3s5s7;s4s6s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s5;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.084265 0.000000 2.970624 14.781230 0.000000 14.781328 2.970694 17.566803 0.000000 2.353504 12.795764 2.384837 15.648240 0.000000 12.795818 2.353498 15.648107 2.384839 13.874906 0.000000 4.266009 14.975030 2.332279 17.840893 2.344426 16.130670 0.000000 14.975020 4.265986 17.840594 2.332284 16.130487 2.344423 18.408442 0.000000 5.324529 6.771810 8.108976 9.472837 6.319104 7.584165 8.587267 9.843216 0.000000 6.771850 5.324544 9.472766 8.109034 7.584225 6.318956 9.843387 8.586950 1.545084 0.000000 4.391743 7.847263 6.939488 10.676714 5.011532 8.887768 7.290234 11.141701 1.545258 2.580347 0.000000 7.847296 4.391722 10.676666 6.939555 8.887906 5.011489 11.142023 7.290120 2.580353 1.545257 3.962924 0.000000 2.904584 9.256078 5.557252 12.021289 3.774864 10.154041 6.063592 12.400212 2.573899 3.958075 1.544010 5.154234 0.000000 9.256140 2.904665 12.021224 5.557305 10.154103 3.774703 12.400403 6.063307 3.958075 2.573894 5.154223 1.544011 6.495792 0.000000 2.461192 10.386020 4.471798 13.236784 2.466234 11.449257 4.777441 13.693788 3.949969 5.148223 2.567878 6.493938 1.542631 7.722090 0.000000 10.386105 2.461169 13.236765 4.471818 11.449400 2.466257 13.694116 4.777461 5.148247 3.949981 6.493951 2.567897 7.722121 1.542639 9.045770 0.000000 1.253213 11.771595 3.024578 14.569699 1.417204 12.703329 3.686710 14.932113 5.133572 6.478215 3.936264 7.712684 2.562659 9.036460 1.537663 10.279891 0.000000 11.771651 1.253216 14.569628 3.024594 12.703362 1.417198 14.932281 3.686700 6.478197 5.133544 7.712644 3.936252 9.036437 2.562646 10.279828 1.537657 11.586797 0.000000 2.972759 14.202051 1.252608 17.036758 1.435322 15.222289 1.396547 17.464356 7.646035 8.958501 6.389078 10.225219 5.075229 11.526601 3.845817 12.792419 2.547589 14.076890 0.000000 14.202098 2.972752 17.036617 1.252607 15.222271 1.435326 17.464514 1.396550 8.958451 7.645900 10.225082 6.389053 11.526540 5.075099 12.792267 3.845842 14.076846 2.547583 16.584418 0.000000 5.440589 6.942954 8.231353 9.556882 6.421918 7.733684 8.584136 10.027238 1.110040 2.180340 2.180064 2.809287 2.804351 4.245658 4.237229 5.267935 5.285445 6.631955 7.719363 9.095484 0.000000 5.163508 7.151849 8.057187 9.704291 6.528284 7.644201 8.828948 9.812314 1.109831 2.181007 2.178454 2.810995 2.795604 4.251744 4.236768 5.268598 5.217556 6.685791 7.761808 9.059343 1.775708 0.000000 7.151770 5.163392 9.704199 8.057251 7.644218 6.528122 9.812444 8.828623 2.181003 1.109831 2.810961 2.178449 4.251711 2.795580 5.268522 4.236748 6.685731 5.217460 9.059355 7.761663 2.536568 3.096729 0.000000 6.943154 5.440801 9.556803 8.231390 7.733656 6.421646 10.027214 8.583572 2.180341 1.110041 2.809300 2.180067 4.245676 2.804358 5.267942 4.237258 6.632027 5.285470 9.095436 7.719096 3.095943 2.536559 1.775709 0.000000 4.955965 7.738734 7.250993 10.637471 5.100134 9.037711 7.246803 11.329275 2.178770 2.807689 1.110637 4.249155 2.186645 5.268067 2.798986 6.671943 4.267365 7.768650 6.528248 10.312047 2.533344 3.093560 2.580930 3.132283 0.000000 4.654510 7.923478 7.056821 10.766920 5.237672 8.958236 7.539300 11.136280 2.179068 2.806153 1.110495 4.248346 2.179997 5.270154 2.802729 6.669870 4.187456 7.811640 6.582594 10.277012 3.094927 2.533665 3.131214 2.577419 1.777156 0.000000 7.738897 4.956061 10.637466 7.251028 9.037905 5.100089 11.329649 7.246683 2.807715 2.178777 4.249192 1.110636 5.268126 2.186648 6.671993 2.799023 7.768779 4.267413 10.312238 6.528212 3.132281 2.580989 3.093561 2.533349 4.782594 4.439342 0.000000 7.923362 4.654269 10.766872 7.056921 8.958444 5.237793 11.136770 7.539477 2.806153 2.179067 4.248330 1.110493 5.270145 2.179991 6.669828 2.802726 7.811627 4.187388 10.277228 6.582733 2.577401 3.131247 2.533662 3.094928 4.439287 4.781044 1.777155 0.000000 3.099375 9.387998 5.728056 12.091951 3.944994 10.267615 6.060786 12.547294 2.803066 4.250338 2.184096 5.273614 1.108134 6.678210 2.177635 7.803830 2.849971 9.150557 5.183012 11.635662 2.576222 3.112873 4.453508 4.783771 2.553534 3.098298 5.444739 5.153499 0.000000 2.590540 9.553771 5.466182 12.222430 4.100797 10.218138 6.386364 12.394335 2.825621 4.263744 2.188572 5.294588 1.105726 6.696656 2.163501 7.823225 2.714861 9.204735 5.232830 11.623652 3.154733 2.592485 4.800396 4.450855 3.105275 2.536151 5.173418 5.474229 1.769964 0.000000 9.553716 2.590419 12.222319 5.466286 10.218141 4.100666 12.394467 6.386117 4.263723 2.825604 5.294539 2.188570 6.696610 1.105727 7.823133 2.163491 9.204674 2.714767 11.623656 5.232733 4.450823 4.800407 2.592446 3.154731 5.173319 5.474198 3.105275 2.536142 6.823899 7.066805 0.000000 9.388189 3.099776 12.091893 5.728058 10.267622 3.944609 12.547341 6.060128 4.250345 2.803066 5.273622 2.184094 6.678232 1.108137 7.803833 2.177651 9.150631 2.850028 11.635659 5.182664 4.783762 4.453537 3.112859 2.576233 5.444708 5.153527 2.553529 3.098292 7.032629 6.823960 1.769975 0.000000 3.310401 10.369782 4.875115 13.266817 2.567712 11.624983 4.633336 13.908329 4.279083 5.325578 2.852815 6.722536 2.192101 7.859439 1.109253 9.228272 2.192956 10.382446 3.999150 12.923035 4.448639 4.807186 5.211946 5.520947 2.631755 3.204665 7.070324 6.829187 2.518203 3.090018 7.803822 7.991640 0.000000 2.973992 10.395744 4.708913 13.267344 2.921743 11.472436 5.168511 13.660645 4.215501 5.227151 2.759487 6.643616 2.177736 7.762413 1.110405 9.142225 2.145027 10.316288 4.196489 12.798712 4.751669 4.429182 5.392305 5.110193 3.059522 2.533486 6.780583 6.993604 3.091956 2.550120 7.897230 7.685630 1.776644 0.000000 10.395650 2.973700 13.267257 4.709065 11.472571 2.922131 13.661051 5.169023 5.227111 4.215461 6.643559 2.759454 7.762367 2.177722 9.142142 1.110403 10.316249 2.144995 12.798864 4.196849 5.110122 5.392317 4.429123 4.751649 6.780469 6.993578 3.059501 2.533432 7.685551 7.897243 2.550105 3.091952 9.285517 9.370117 0.000000 10.370051 3.310512 13.266911 4.874996 11.625239 2.567598 13.908766 4.633215 5.325683 4.279153 6.722639 2.852886 7.859576 2.192121 9.228390 1.109251 10.382655 2.192987 12.923301 3.999037 5.521018 5.212107 4.807219 4.448716 7.070362 6.829317 2.631857 3.204721 7.991742 7.804024 3.090018 2.518210 9.537248 9.285711 1.776647 0.000000 3.226150 12.573843 3.225598 15.472228 1.023215 13.809595 2.489148 16.085121 6.361102 7.498509 4.962120 8.872843 3.950374 10.049355 2.527355 11.402761 2.084019 12.580931 2.106390 15.118848 6.471952 6.728515 7.417504 7.642254 4.837010 5.179211 9.139916 8.949991 4.132196 4.503143 10.009407 10.156358 2.205618 2.922544 11.439173 11.666787 0.000000 12.573940 3.226151 15.472107 3.225566 13.809644 1.023214 16.085400 2.489136 7.498458 6.360916 8.872689 4.962084 10.049313 3.950158 11.402623 2.527406 12.580932 2.084024 15.118920 2.106384 7.642375 7.417467 6.728354 6.471542 9.139734 8.949696 4.836925 5.179466 10.156433 10.009402 4.503020 4.131608 11.666563 11.438984 2.923168 2.205414 13.819989 0.000000 4.978498 15.980559 2.544194 18.840850 3.273116 17.108330 1.018236 19.379039 9.547460 10.825564 8.265093 12.111723 7.003669 13.386529 5.733771 14.669361 4.555742 15.922421 2.064349 18.450243 9.541172 9.742851 10.817792 10.995992 8.253435 8.489875 12.266679 12.103888 6.995563 7.252464 13.398639 13.525696 5.640669 6.078328 14.632330 14.859952 3.486351 17.043908 0.000000 4.658846 14.657581 3.242741 17.530611 2.554382 15.914489 1.018561 18.219084 8.456289 9.655331 7.160147 10.960165 6.028428 12.177678 4.766362 13.480912 3.906565 14.676636 2.131737 17.219652 8.383046 8.817476 9.517739 9.902413 6.971673 7.492476 11.241600 10.901019 5.930103 6.512019 12.087297 12.373498 4.397265 5.255227 13.409733 13.772653 2.358140 15.920953 1.752603 0.000000 15.980556 4.978501 18.840566 2.544205 17.108166 3.273115 19.379058 1.018237 10.825418 9.547180 12.111431 8.265003 13.386361 7.003428 14.669056 5.733792 15.922269 4.555743 18.450102 2.064355 10.996038 10.817678 9.742571 9.540654 12.266341 12.103430 8.253325 8.490062 13.525670 13.398523 7.252270 6.994973 14.859542 14.631948 6.078808 5.640537 17.043652 3.486325 20.354308 19.173288 0.000000 14.657507 4.658759 17.530151 3.242733 15.914112 2.554382 18.218876 1.018561 9.655024 8.455777 10.959645 7.159934 12.177341 6.027979 13.480393 4.766382 14.676327 3.906535 17.219309 2.131726 9.902370 9.517503 8.816930 8.382202 11.241008 10.900268 6.971498 7.492645 12.373359 12.087042 6.511578 5.929158 13.772013 13.409081 5.255846 4.397211 15.920431 2.358188 19.173061 18.084983 1.752603 0.000000 C12H22N4O4 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 0 264.15279999999984 AuxInfo=1/0/N:9,10,11,12,13,14,15,16,17,18,19,20,7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:9.3,10.3,11.3,12.3,17.1,18.1,19.1,20.1/rA:42O1O1O1O1NNNNCCCCCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10;s11;s12;s13;s14;s1s5s15;s2s6s16;s3s5s7;s4s6s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s5;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.1261586 0.0455003 0.0448424 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= 13530 NPrTT= 68382 LenC2= 9092 LenP2D= 28440. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.36D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 212 213 215 216 217 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -988.522355894367 -987.763813771008 0.758542123359 -988.750382385479 -0.986568614471 -989.191343439828 -0.440961054349 -989.202156286994 -0.010812847166 -989.206471093307 -0.004314806313 -989.207615188858 -0.001144095551 -989.207770003252 -0.000154814394 -989.207784466591 -0.000014463339 -989.207667744150 0.000116722441 -989.207667296125 0.000000448026 -989.207668062413 -0.000000766288 -989.207668074466 -0.000000012053 -989.207668105764 -0.000000031298 -989.207668108730 -0.000000002966 -989.207668108844 -0.000000000113 -989.207668108835 0.000000000008 -989.207668109 17 9.845132462539e+02 -5.029571955678e+03 1.696944566496e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274513. IVT= 200578 IEndB= 200578 NGot= 939524096 MDV= 492602524 LenX= 492602524 LenY= 492542547 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= 29890 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523428 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454086423. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.29D-14 1.00D-09 XBig12= 2.65D+02 5.30D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.29D-14 1.00D-09 XBig12= 1.33D+02 1.19D+00. 126 vectors produced by pass 2 Test12= 1.29D-14 1.00D-09 XBig12= 2.92D-01 4.51D-02. 126 vectors produced by pass 3 Test12= 1.29D-14 1.00D-09 XBig12= 2.56D-04 1.27D-03. 66 vectors produced by pass 4 Test12= 1.29D-14 1.00D-09 XBig12= 1.62D-08 1.04D-05. 5 vectors produced by pass 5 Test12= 1.29D-14 1.00D-09 XBig12= 1.34D-12 1.14D-07. 1 vectors produced by pass 6 Test12= 1.29D-14 1.00D-09 XBig12= 4.76D-16 2.03D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 576 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 249.054 -10.200 164.342 -4.511 2.513 113.548 291.669 -10.772 359.855 -3.287 8.252 191.749 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2386.700S 2018-01-31T20:08:53.000+01:00 -18.74674 -18.74674 -18.74306 -18.74306 -14.04933 -14.04933 -14.03384 -14.03384 -10.04544 -10.04544 -10.01658 -10.01658 -9.91797 -9.91796 -9.89653 -9.89653 -9.89500 -9.89500 -9.89167 -9.89158 -0.97756 -0.97756 -0.95303 -0.95303 -0.86598 -0.86598 -0.82798 -0.82798 -0.74091 -0.72916 -0.70190 -0.66700 -0.63284 -0.60831 -0.58147 -0.54714 -0.53196 -0.53084 -0.52440 -0.52007 -0.51820 -0.51688 -0.47854 -0.47788 -0.44391 -0.43969 -0.43105 -0.42076 -0.41050 -0.39952 -0.38893 -0.37813 -0.37452 -0.37140 -0.36476 -0.36275 -0.35708 -0.35209 -0.34351 -0.33234 -0.32960 -0.31912 -0.31457 -0.29919 -0.29600 -0.28584 -0.28352 -0.27862 -0.27347 -0.24701 -0.24700 -0.24379 -0.24379 -0.22762 -0.22760 -0.20301 -0.20263 -0.05668 -0.05661 0.00485 0.00490 0.02505 0.02521 0.06317 0.06342 0.07659 0.07940 0.08563 0.09191 0.09505 0.10741 0.11463 0.12565 0.12936 0.13265 0.13570 0.14011 0.14198 0.14928 0.15743 0.16393 0.16541 0.17003 0.17351 0.18900 0.18915 0.19326 0.19682 0.20303 0.20338 0.20924 0.21499 0.21706 0.22991 0.23115 0.24068 0.24239 0.25657 0.26092 0.26313 0.27627 0.27881 0.27973 0.28172 0.28934 0.30058 0.30227 0.30708 0.30822 0.32456 0.32806 0.34004 0.34591 0.34679 0.35418 0.36478 0.36824 0.38875 0.39447 0.39474 0.40143 0.42383 0.43091 0.43761 0.43994 0.45023 0.45147 0.46643 0.47168 0.47256 0.47824 0.48576 0.49398 0.49868 0.50543 0.51795 0.52123 0.52699 0.53431 0.53712 0.56354 0.56456 0.57574 0.57775 0.58261 0.62102 0.67679 0.68633 0.73062 0.73282 0.74122 0.74632 0.75271 0.77526 0.77746 0.78953 0.79603 0.80322 0.82863 0.83012 0.83439 0.83638 0.85769 0.87630 0.88261 0.89329 0.90991 0.91689 0.93453 0.93782 0.94927 0.95323 0.97348 0.97476 0.99079 1.00643 1.01268 1.02134 1.02791 1.04521 1.06250 1.06815 1.08819 1.12502 1.13146 1.13750 1.15440 1.16294 1.17361 1.18081 1.21839 1.24986 1.25731 1.27455 1.31094 1.36268 1.36874 1.37179 1.45099 1.54285 1.64240 1.64247 1.68536 1.68591 22.35974 22.36309 22.41201 22.43927 22.51855 22.55770 22.59098 22.62326 22.65230 22.67160 22.68157 22.68675 31.41861 31.41874 31.45951 31.46022 41.53027 41.53034 41.54537 41.54545 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 O O O O N N 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 -0.191024 -0.191040 -0.215048 -0.215047 -0.454933 -0.454938 -0.643429 -0.643428 -0.383832 -0.383827 -0.369982 -0.369985 -0.368281 -0.368288 -0.563316 -0.563289 0.272120 0.272124 0.277343 0.277351 0.195102 0.197731 0.197730 0.195098 0.188851 0.191373 0.188856 0.191377 0.205609 0.241150 0.241164 0.205594 0.211809 0.247422 0.247411 0.211795 0.303774 0.303775 0.347052 0.310512 0.347051 0.310513 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 O O O O N N N N C C C C C C C C C C C C -0.191024 -0.191040 -0.215048 -0.215047 -0.151159 -0.151162 0.014135 0.014135 0.009001 0.009001 0.010243 0.010248 0.078478 0.078470 -0.104085 -0.104083 0.272120 0.272124 0.277343 0.277351 0.00000 -1.36261770e-04 2.18071066e-04 -1.89712878e-03 2.49053815e+02 -1.01995658e+01 1.64342271e+02 -4.51070380e+00 2.51299248e+00 1.13547533e+02 -4.9980 -0.0014 -0.0006 0.0009 1.3752 5.6319 7.5145 9.0921 20.1063 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.5130 9.0917 20.1063 21.5066 41.8149 43.2075 47.4038 57.4365 67.2752 91.7548 102.2141 105.7597 117.5090 132.2270 141.8167 144.8220 153.7074 170.1899 216.0685 259.3149 277.5088 347.5181 369.9691 387.0544 395.6022 425.3345 428.1691 453.0620 470.2768 529.1144 532.9680 554.9126 555.6261 583.2555 588.5236 597.9248 598.2056 710.8247 710.8641 724.2176 727.6239 730.4645 739.1889 750.0626 792.3348 843.3019 884.7016 895.4017 927.5135 938.5417 940.4444 998.5807 1003.5140 1010.1806 1052.7000 1054.0005 1055.5394 1067.3696 1080.2882 1083.9970 1093.2173 1096.5058 1101.5296 1154.9840 1155.2920 1201.6009 1208.4833 1238.7802 1243.9960 1271.5324 1273.3892 1284.1901 1288.8237 1290.6125 1297.3536 1298.0160 1301.1624 1320.6594 1343.4471 1357.1466 1358.2280 1361.5150 1426.5146 1428.2026 1438.9112 1439.1560 1461.3303 1462.4258 1466.1714 1473.3910 1482.0783 1487.7361 1605.8653 1605.9229 1650.6965 1650.7201 1699.7165 1699.8396 2948.1094 2950.0818 2953.9410 2959.4487 2959.6499 2963.5945 2984.5727 2986.6875 2989.5220 2994.0086 3008.6529 3010.2509 3011.6323 3034.5067 3061.2200 3062.6023 3519.8496 3519.8616 3529.5371 3529.5493 3682.9258 3682.9360 5.5017 5.6611 6.5296 4.6813 6.3322 2.4231 6.0620 2.6262 3.5599 2.2621 2.7743 4.1238 7.6040 2.1207 3.7549 2.9248 2.1806 4.9548 6.0964 4.9116 5.6731 4.4097 2.9448 1.9594 2.4675 1.6946 1.6576 3.1493 3.3960 2.9766 2.9140 1.2765 1.2346 2.7873 2.7032 1.1876 1.2181 4.7483 4.5274 1.1223 1.3451 3.5223 3.2688 1.3864 1.3981 1.5311 3.1414 3.3921 1.6154 5.3402 6.3607 1.3671 4.6297 3.5253 3.7491 1.9586 1.9423 2.6014 2.1004 2.1725 1.6659 3.8778 1.4005 1.9788 2.2665 1.5853 1.2982 1.3657 1.3430 1.3578 1.2524 1.0422 2.5416 1.9963 1.1650 1.1607 1.3308 1.4881 1.5357 1.5879 1.7111 1.6508 2.0182 1.9884 1.1125 1.1271 1.0729 1.0733 1.0726 1.0914 1.0967 1.0997 1.2064 1.2067 5.0172 5.0076 7.3873 7.3801 1.0588 1.0593 1.0592 1.0591 1.0591 1.0590 1.0890 1.0757 1.0730 1.0872 1.0962 1.0971 1.1027 1.1047 1.1025 1.1025 1.0724 1.0724 1.0496 1.0496 1.1040 1.1040 0.0002 0.0003 0.0016 0.0013 0.0065 0.0027 0.0080 0.0051 0.0095 0.0112 0.0171 0.0272 0.0619 0.0218 0.0445 0.0361 0.0304 0.0846 0.1677 0.1946 0.2574 0.3138 0.2375 0.1730 0.2275 0.1806 0.1790 0.3809 0.4425 0.4910 0.4877 0.2316 0.2246 0.5587 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