Gaussian 09 GINC-KIMIK2070 CBGUSER 000180883 EM64L-G09RevD.01 20-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 329.6118999999998 1 1 AuxInfo=1/0/N:23,20,17,18,15,19,14,13,16,21,12,22,1,11,9,10,8,7,5,4,3,6,2/CRV:4.3,6.3,9.3,10.3,12.3,16.2,22.1/rA:40ClOOOOO1NNNN2NCCCCC3CC3C3CC3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s2s7;s3s12;s4s13;s2s14;s7s9;s5s15;s7s8;s8s16;s8;s6s10s19;s9s10s11;s1s20;s12;s13;s14;s15;s17;s17;s18;s3;s4;s20;s20;s9;s5;s23;s23;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10897.inp" -scrdir="/scratch/" chk=000180883.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000180883 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 35 16 16 16 16 16 14 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 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 3 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 17 18 19 20 20 20 23 23 23 12 15 13 31 14 32 17 36 21 12 16 18 18 19 20 16 22 35 21 22 22 39 40 13 24 14 25 15 26 17 27 19 28 29 30 21 23 33 34 37 38 1.781 1.4158 1.4713 1.4076 1.0135 1.4276 0.9887 1.4268 0.9854 1.2023 1.4994 1.4108 1.4039 1.3676 1.3972 1.4813 1.3863 1.4583 1.0309 1.4098 1.3285 1.3747 1.0089 1.0228 1.5634 1.1221 1.5515 1.1144 1.5447 1.1153 1.5388 1.1143 1.4089 1.1042 1.108 1.0951 1.5026 1.523 1.1338 1.1188 1.1142 1.1115 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 13 14 17 12 12 16 18 18 19 16 16 22 21 22 22 39 2 2 2 7 7 13 3 3 3 12 12 14 4 4 4 13 13 15 2 2 2 14 14 17 7 7 9 5 5 5 15 15 28 7 7 8 8 8 16 8 8 8 23 23 33 6 6 10 9 9 10 1 1 1 20 20 37 2 3 4 5 7 7 7 8 8 8 9 9 9 10 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 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 15 31 32 36 16 18 18 19 20 20 22 35 35 22 39 40 40 7 13 24 13 24 24 12 14 25 14 25 25 13 15 26 15 26 26 14 17 27 17 27 27 9 19 19 15 28 29 28 29 29 8 30 30 16 21 21 23 33 34 33 34 34 10 19 19 10 11 11 20 37 38 37 38 38 110.8288 110.3808 110.9732 110.9925 125.774 126.7438 107.3885 108.6006 126.9589 124.3929 114.6124 121.3086 123.9483 125.3165 122.6814 118.0812 116.5586 106.9788 108.8706 107.5664 110.7606 108.1787 114.1985 108.3456 114.072 105.1429 103.6896 113.7461 112.0355 104.9284 108.9023 111.5424 104.8743 113.6465 112.4447 107.5645 106.6026 103.2193 112.834 112.0225 113.7779 129.8404 107.1284 123.0305 108.2465 111.7003 104.3189 111.9191 111.4483 108.9683 108.9178 123.2038 127.8763 107.9602 130.7526 121.2865 111.1277 108.3981 109.4805 109.6001 111.3737 106.7194 124.8367 122.8519 112.3104 123.4027 115.7033 120.8561 109.4818 108.3832 108.4135 110.6296 112.8378 106.9604 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D108 D109 D110 D111 D112 15 15 15 12 12 12 31 31 31 32 32 32 36 36 36 16 16 16 18 18 18 12 12 18 18 12 12 16 16 19 19 20 20 18 18 20 20 18 18 18 19 19 19 22 22 35 35 16 16 35 35 22 22 21 21 39 39 40 40 2 2 2 7 7 7 24 24 24 3 3 3 12 12 12 25 25 25 4 4 4 13 13 13 26 26 26 2 2 2 14 14 14 27 27 27 7 7 9 9 8 8 16 16 8 8 8 33 33 33 34 34 34 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 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 19 19 19 19 20 20 20 20 20 20 20 20 20 12 12 12 15 15 15 13 13 13 14 14 14 17 17 17 12 12 12 12 12 12 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 16 16 16 16 22 22 22 22 21 21 22 22 22 22 22 22 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 17 17 17 17 17 17 17 17 17 19 19 19 19 21 21 21 21 23 23 23 23 23 23 23 23 23 7 13 24 14 17 27 12 14 25 13 15 26 15 28 29 2 13 24 2 13 24 9 19 9 19 8 30 8 30 7 30 7 30 16 21 16 21 23 33 34 23 33 34 7 19 7 19 10 11 10 11 6 19 9 11 9 10 9 10 3 14 25 3 14 25 3 14 25 4 15 26 4 15 26 4 15 26 2 17 27 2 17 27 2 17 27 5 28 29 5 28 29 5 28 29 8 21 8 21 6 10 6 10 1 37 38 1 37 38 1 37 38 -127.4414 -7.7036 116.5305 -5.6622 115.6115 -124.2412 -89.981 24.9307 148.0644 132.1209 -116.0338 8.6492 -95.4822 28.1762 145.7332 174.2146 55.6992 -70.1652 -9.7558 -128.2713 105.8644 -2.3999 177.2991 -179.0667 0.6322 -177.3018 2.2097 -0.6767 178.8348 0.4532 -179.029 178.013 -1.4692 -0.0518 -179.7465 -177.6889 2.6163 -74.0467 165.4538 49.3978 103.1504 -17.349 -133.4051 -179.2615 1.0817 -3.2599 177.0833 -1.7829 175.9918 -177.6646 0.1101 178.4191 -1.9313 2.3873 -175.277 15.9519 -166.2121 176.7493 -5.4147 139.1698 17.632 -104.3076 -103.4687 134.9935 13.054 18.9525 -102.5853 135.4751 -23.0516 -137.7414 99.061 94.5696 -20.1202 -143.3179 -142.3574 102.9528 -20.2448 -95.3777 147.3338 17.3762 16.5034 -100.785 129.2574 140.4711 23.1827 -106.7749 -156.5182 79.9551 -42.3566 -38.6636 -162.1902 75.498 90.3947 -33.132 -155.4438 -0.3638 179.3656 179.3604 -0.9101 0.4877 -179.17 -179.1726 1.1697 62.0663 -178.5521 -58.7666 -178.1469 -58.7654 61.0201 -60.2882 59.0933 178.8788 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 238 240 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15576 NPrTT= 79139 LenC2= 13351 LenP2D= 41765. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 1.30D-03 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 238 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00018 0.00230 0.00347 0.00411 0.00470 0.00514 0.00634 0.00931 0.01068 0.01108 0.01375 0.01452 0.01470 0.01513 0.01722 0.01818 0.01917 0.01966 0.02024 0.02627 0.03147 0.03540 0.03964 0.04297 0.04680 0.04856 0.05075 0.05105 0.05201 0.05390 0.05548 0.05787 0.05921 0.05959 0.06075 0.06282 0.06619 0.06973 0.07529 0.07638 0.09132 0.09336 0.11072 0.11154 0.12733 0.13310 0.14417 0.15351 0.15872 0.15946 0.15999 0.16007 0.16045 0.16204 0.16304 0.17234 0.17517 0.18790 0.19783 0.20661 0.22229 0.22523 0.23500 0.23970 0.24546 0.24690 0.24847 0.25020 0.25193 0.25563 0.25866 0.26467 0.27161 0.27719 0.30430 0.30610 0.31303 0.31470 0.31768 0.31855 0.32126 0.32140 0.32270 0.32518 0.32590 0.32850 0.33033 0.33307 0.33342 0.34247 0.34332 0.36001 0.36095 0.38191 0.39043 0.39793 0.40898 0.42256 0.42733 0.43869 0.43920 0.44534 0.45633 0.45864 0.46174 0.46558 0.47348 0.49836 0.49986 0.50214 0.50772 0.57249 0.68145 0.89173 RFO step: Lambda=-1.86880677D-08. 1 2 0.00055712 0.00000020 0.00000064 0.00000063 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 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 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 D108 D109 D110 D111 D112 3.55935 2.74282 2.83670 2.74324 1.90201 2.76382 1.86722 2.77914 1.86726 2.39249 2.78718 2.64590 2.60692 2.56511 2.66191 2.80781 2.59668 2.68760 1.98012 2.66003 2.52232 2.58251 1.92348 1.92640 2.94114 2.10099 2.95353 2.08438 2.94907 2.08274 2.88484 2.09196 2.63265 2.09084 2.09539 2.04843 2.79416 2.89528 2.08575 2.08243 2.07701 2.07574 1.81392 1.85479 1.93578 1.93630 2.19070 2.20416 1.88535 1.90453 2.19675 2.17845 2.00463 2.09573 2.18037 2.15023 2.15863 2.03660 2.08796 1.88734 1.82805 1.94995 1.98498 1.89876 1.91480 1.95821 1.95983 1.90394 1.77897 1.92365 1.93710 1.82458 1.96221 1.93266 1.82865 1.96027 1.94979 1.84956 1.91050 1.89865 1.98617 1.89016 1.92576 2.25923 1.88212 2.14178 1.78576 1.95721 1.94674 1.92908 1.93514 1.90776 1.89419 2.17114 2.21785 1.85837 2.30209 2.12270 1.95246 1.87656 1.88731 1.88868 1.93993 1.91788 2.17324 2.13750 1.97243 2.17447 2.02584 2.08288 1.92294 1.85487 1.86848 1.92223 1.96182 1.92977 -2.89367 -0.77125 1.30045 0.56811 2.71687 -1.46084 -1.78453 0.20708 2.36199 2.89500 -1.41454 0.78015 -2.90846 -0.84118 1.30521 2.88866 0.86621 -1.27352 -0.34594 -2.36839 1.77507 -0.08598 3.06696 3.13441 0.00417 -3.07715 0.05999 -0.01514 3.12201 0.02027 -3.11672 3.07578 -0.06122 -0.01742 3.13067 -3.07403 0.07405 -1.68098 2.53092 0.46091 1.36149 -0.70979 -2.77980 -3.12852 0.00023 -0.05838 3.07037 -0.01240 3.13029 -3.07857 0.06412 -3.13328 0.00188 0.01130 -3.13142 0.00118 -3.13937 -3.14135 0.00128 2.76159 0.66155 -1.39615 -1.46460 2.71854 0.66084 0.66628 -1.43376 2.79172 -0.32723 -2.39412 1.76924 1.77168 -0.29521 -2.41503 -2.46347 1.75283 -0.36700 -2.11737 2.06561 -0.08268 -0.14623 -2.24643 1.88846 1.98047 -0.11974 -2.26803 -3.03591 1.16019 -0.95821 -0.97034 -3.05743 1.10736 1.15838 -0.92871 -3.04711 0.00788 -3.13939 -3.12330 0.01262 -0.02695 3.12092 3.12195 -0.01336 1.07813 3.11879 -1.00417 -3.14097 -1.10031 1.05992 -1.03353 1.00713 -3.11583 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00004 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 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 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 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0.00021 0.00004 0.00010 -0.00005 0.00001 -0.00004 -0.00018 0.00004 -0.00009 -0.00008 0.00006 -0.00002 0.00012 0.00009 0.00026 0.00003 0.00020 -0.00016 -0.00020 -0.00019 -0.00009 -0.00012 -0.00012 0.00003 -0.00004 0.00000 -0.00007 0.00017 -0.00002 0.00020 0.00001 -0.00011 -0.00008 -0.00011 0.00009 0.00014 -0.00004 0.00015 -0.00004 -0.00022 -0.00026 -0.00031 -0.00016 -0.00021 -0.00026 -0.00015 -0.00020 -0.00025 0.00035 0.00042 0.00038 0.00039 0.00046 0.00042 0.00036 0.00043 0.00039 -0.00050 -0.00066 -0.00064 -0.00052 -0.00068 -0.00066 -0.00054 -0.00071 -0.00068 -0.00001 0.00009 -0.00001 0.00007 0.00017 0.00008 0.00002 0.00012 0.00002 -0.00006 -0.00021 0.00000 -0.00015 0.00004 0.00001 0.00024 0.00021 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00003 0.00002 0.00004 0.00004 0.00002 -0.00008 0.00002 0.00003 0.00006 0.00001 -0.00001 0.00001 -0.00004 -0.00008 0.00001 -0.00001 -0.00002 0.00003 0.00001 0.00000 -0.00001 0.00005 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00008 0.00000 0.00003 -0.00001 -0.00007 -0.00002 -0.00002 0.00003 0.00000 0.00001 0.00003 0.00000 0.00004 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00011 -0.00004 -0.00009 -0.00013 -0.00002 0.00003 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00003 -0.00002 0.00004 -0.00001 -0.00001 0.00002 0.00008 0.00001 -0.00007 -0.00007 0.00007 -0.00003 0.00004 0.00002 -0.00007 -0.00003 -0.00006 0.00010 0.00000 -0.00012 0.00007 0.00003 -0.00002 0.00004 -0.00002 0.00016 -0.00008 0.00003 -0.00007 -0.00002 -0.00003 0.00000 0.00003 -0.00006 -0.00009 0.00003 0.00004 0.00010 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00003 0.00004 -0.00001 -0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00000 0.00001 -0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00016 -0.00019 -0.00026 0.00052 0.00062 0.00065 -0.00005 -0.00005 0.00005 0.00020 0.00018 0.00020 -0.00103 -0.00107 -0.00112 0.00020 0.00017 0.00021 0.00034 0.00031 0.00034 -0.00002 0.00012 -0.00014 0.00000 -0.00008 -0.00027 0.00004 -0.00015 -0.00006 0.00014 -0.00001 0.00019 0.00006 0.00046 0.00001 0.00041 -0.00050 -0.00056 -0.00053 -0.00044 -0.00050 -0.00047 0.00012 -0.00004 0.00003 -0.00013 0.00027 -0.00006 0.00035 0.00003 -0.00016 -0.00012 -0.00018 0.00016 0.00020 -0.00011 0.00025 -0.00006 -0.00019 -0.00021 -0.00029 -0.00011 -0.00014 -0.00022 -0.00009 -0.00012 -0.00020 0.00034 0.00047 0.00040 0.00038 0.00050 0.00044 0.00034 0.00047 0.00041 -0.00060 -0.00079 -0.00073 -0.00064 -0.00083 -0.00077 -0.00062 -0.00082 -0.00076 -0.00010 0.00003 -0.00005 0.00000 0.00012 0.00004 -0.00009 0.00003 -0.00005 -0.00004 -0.00038 0.00009 -0.00026 -0.00008 -0.00012 0.00037 0.00033 0.00000 -0.00003 0.00001 0.00003 0.00001 0.00005 0.00003 0.00001 0.00005 3.55940 2.74284 2.83661 2.74325 1.90204 2.76387 1.86723 2.77913 1.86727 2.39244 2.78710 2.64591 2.60691 2.56509 2.66194 2.80781 2.59668 2.68760 1.98017 2.66003 2.52231 2.58251 1.92348 1.92640 2.94123 2.10099 2.95356 2.08436 2.94900 2.08272 2.88482 2.09199 2.63265 2.09085 2.09542 2.04843 2.79420 2.89527 2.08575 2.08243 2.07701 2.07574 1.81382 1.85475 1.93569 1.93617 2.19068 2.20419 1.88535 1.90454 2.19675 2.17844 2.00462 2.09576 2.18035 2.15027 2.15862 2.03658 2.08798 1.88742 1.82806 1.94988 1.98492 1.89883 1.91477 1.95825 1.95985 1.90387 1.77894 1.92359 1.93721 1.82458 1.96208 1.93272 1.82868 1.96025 1.94984 1.84954 1.91065 1.89857 1.98619 1.89008 1.92575 2.25920 1.88212 2.14180 1.78570 1.95711 1.94677 1.92912 1.93524 1.90775 1.89420 2.17115 2.21783 1.85836 2.30212 2.12269 1.95247 1.87657 1.88728 1.88871 1.93992 1.91787 2.17324 2.13752 1.97240 2.17446 2.02584 2.08289 1.92292 1.85487 1.86849 1.92223 1.96182 1.92980 -2.89383 -0.77144 1.30019 0.56863 2.71750 -1.46018 -1.78458 0.20703 2.36204 2.89520 -1.41435 0.78035 -2.90949 -0.84224 1.30409 2.88886 0.86638 -1.27331 -0.34560 -2.36808 1.77541 -0.08600 3.06708 3.13428 0.00417 -3.07723 0.05972 -0.01510 3.12185 0.02021 -3.11658 3.07577 -0.06103 -0.01736 3.13113 -3.07402 0.07446 -1.68148 2.53036 0.46038 1.36105 -0.71029 -2.78027 -3.12841 0.00019 -0.05835 3.07024 -0.01213 3.13023 -3.07822 0.06415 -3.13344 0.00176 0.01113 -3.13126 0.00139 -3.13948 -3.14110 0.00122 2.76141 0.66134 -1.39644 -1.46472 2.71840 0.66062 0.66618 -1.43388 2.79152 -0.32689 -2.39365 1.76965 1.77206 -0.29470 -2.41459 -2.46313 1.75330 -0.36659 -2.11796 2.06482 -0.08342 -0.14686 -2.24726 1.88768 1.97985 -0.12055 -2.26879 -3.03600 1.16022 -0.95826 -0.97034 -3.05730 1.10740 1.15829 -0.92867 -3.04715 0.00784 -3.13977 -3.12321 0.01236 -0.02703 3.12080 3.12232 -0.01303 1.07812 3.11876 -1.00416 -3.14094 -1.10030 1.05996 -1.03350 1.00714 -3.11578 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000006 0.002933 0.000557 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.761487e-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 R42 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 17 18 19 20 20 20 23 23 23 12 15 13 31 14 32 17 36 21 12 16 18 18 19 20 16 22 35 21 22 22 39 40 13 24 14 25 15 26 17 27 19 28 29 30 21 23 33 34 37 38 1.8835 1.4514 1.5011 1.4517 1.0065 1.4625 0.9881 1.4707 0.9881 1.2661 1.4749 1.4002 1.3795 1.3574 1.4086 1.4858 1.3741 1.4222 1.0478 1.4076 1.3348 1.3666 1.0179 1.0194 1.5564 1.1118 1.5629 1.103 1.5606 1.1021 1.5266 1.107 1.3931 1.1064 1.1088 1.084 1.4786 1.5321 1.1037 1.102 1.0991 1.0984 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A73 A74 12 13 14 17 12 12 16 18 18 19 16 16 22 21 22 22 39 2 2 2 7 7 13 3 3 3 12 12 14 4 4 4 13 13 15 2 2 2 14 14 17 7 7 9 5 5 5 15 15 28 7 7 8 8 8 16 8 8 8 23 23 33 6 6 10 9 9 10 1 1 1 20 20 37 2 3 4 5 7 7 7 8 8 8 9 9 9 10 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 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 15 31 32 36 16 18 18 19 20 20 22 35 35 22 39 40 40 7 13 24 13 24 24 12 14 25 14 25 25 13 15 26 15 26 26 14 17 27 17 27 27 9 19 19 15 28 29 28 29 29 8 30 30 16 21 21 23 33 34 33 34 34 10 19 19 10 11 11 20 37 38 37 38 38 103.9301 106.2716 110.912 110.9419 125.5176 126.289 108.0224 109.1217 125.8643 124.8159 114.8571 120.0767 124.926 123.1991 123.6806 116.6883 119.6311 108.1367 104.7396 111.7238 113.7311 108.7907 109.7101 112.1973 112.2898 109.0877 101.9273 110.2168 110.9878 104.5407 112.4261 110.7332 104.7737 112.3153 111.715 105.972 109.4633 108.7847 113.799 108.298 110.3382 129.4445 107.8376 122.7147 102.3165 112.1397 111.5401 110.5284 110.8754 109.3064 108.529 124.3971 127.0733 106.4769 131.9003 121.6218 111.8674 107.519 108.1351 108.2132 111.1498 109.8863 124.5172 122.4697 113.0121 124.5877 116.072 119.3403 110.1765 106.2765 107.0562 110.1356 112.4042 110.5677 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 15 15 15 12 12 12 31 31 31 32 32 32 36 36 36 16 16 16 18 18 18 12 12 18 18 12 12 16 16 19 19 20 20 18 18 20 20 18 18 18 19 19 19 22 22 35 35 16 16 35 35 22 22 21 21 39 39 40 40 2 2 2 7 7 7 24 24 24 3 3 3 12 12 12 25 25 25 4 4 4 13 13 13 26 26 26 2 2 2 14 14 14 27 27 27 7 7 9 9 8 8 16 16 8 8 8 33 33 33 34 34 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 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 19 19 19 19 20 20 20 20 20 20 20 20 12 12 12 15 15 15 13 13 13 14 14 14 17 17 17 12 12 12 12 12 12 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 16 16 16 16 22 22 22 22 21 21 22 22 22 22 22 22 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 17 17 17 17 17 17 17 17 17 19 19 19 19 21 21 21 21 23 23 23 23 23 23 23 23 7 13 24 14 17 27 12 14 25 13 15 26 15 28 29 2 13 24 2 13 24 9 19 9 19 8 30 8 30 7 30 7 30 16 21 16 21 23 33 34 23 33 34 7 19 7 19 10 11 10 11 6 19 9 11 9 10 9 10 3 14 25 3 14 25 3 14 25 4 15 26 4 15 26 4 15 26 2 17 27 2 17 27 2 17 27 5 28 29 5 28 29 5 28 29 8 21 8 21 6 10 6 10 1 37 38 1 37 38 1 37 -165.7949 -44.1892 74.5105 32.5503 155.6653 -83.6998 -102.2463 11.8645 135.332 165.8714 -81.0472 44.6992 -166.6424 -48.1959 74.7833 165.5082 49.6301 -72.9673 -19.8207 -135.6988 101.7038 -4.9264 175.7238 179.5887 0.2389 -176.3079 3.4373 -0.8674 178.8778 1.1616 -178.5749 176.229 -3.5075 -0.9979 179.3741 -176.1291 4.2429 -96.3133 145.0108 26.408 78.0079 -40.6681 -159.2708 -179.2511 0.0133 -3.3451 175.9192 -0.7104 179.3526 -176.3889 3.6741 -179.5239 0.1079 0.6476 -179.4172 0.0679 -179.8727 -179.9863 0.0731 158.2276 37.9042 -79.9935 -83.9155 155.7611 37.8634 38.1749 -82.1485 159.9538 -18.7489 -137.1729 101.3702 101.5098 -16.9142 -138.3712 -141.1464 100.4296 -21.0274 -121.3161 118.3509 -4.7374 -8.3782 -128.7111 108.2005 113.4725 -6.8605 -129.9488 -173.9447 66.4741 -54.9014 -55.5965 -175.1777 63.4468 66.3703 -53.2109 -174.5864 0.4514 -179.8738 -178.9518 0.723 -1.5443 178.8154 178.8747 -0.7657 61.7723 178.6935 -57.5346 -179.9644 -63.0432 60.7287 -59.2171 57.7042 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 329.6118999999998 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74382 1.22404 0.97391 1.01166 1.08702 0.91609 1.78881 1.80164 1.79809 0.22802 0.22729 0.22758 0.75088 0.91023 0.86529 0.63810 0.92412 0.85878 1.13231 0.85939 0.94073 0.90720 1.00615 1.13707 1.29997 0.20780 0.35516 0.42448 1.13222 0.85961 0.93308 0.90764 1.18126 1.08063 1.21490 0.43470 0.31935 0.40305 1.13225 0.85958 0.93516 0.91436 1.11641 1.19990 1.15542 0.34171 0.41678 0.39907 1.13229 0.85956 0.94286 0.89487 1.01112 1.25804 1.19441 0.22233 0.48497 0.43477 1.13243 0.85921 0.97313 0.84448 1.17042 1.22011 1.02288 0.29324 0.32321 0.33642 1.15927 0.83088 0.83315 0.73142 1.00248 0.96646 1.09429 0.13611 0.09240 0.37062 1.15923 0.83094 0.83439 0.71813 0.99527 1.00681 1.07576 0.07517 0.06928 0.35698 1.15908 0.83120 0.81919 0.75843 1.00096 0.95913 1.16585 0.19986 0.13584 0.42988 1.15960 0.83050 0.87611 0.70519 1.07973 0.94750 0.94863 0.22318 -0.04842 0.29789 1.15907 0.83134 0.82421 0.73766 1.04571 0.94861 1.16018 0.27137 0.15302 0.45396 1.17453 0.81395 0.75913 0.57540 0.73469 0.82248 0.95932 0.00505 0.06400 0.14845 1.17439 0.81405 0.74531 0.55141 0.91258 0.75574 0.90554 0.10920 0.03776 0.16347 1.17437 0.81405 0.74155 0.60034 0.85221 0.83971 0.88202 0.11645 0.07208 0.12584 1.17451 0.81390 0.75494 0.55623 0.76201 0.88929 0.88890 0.08004 0.02823 0.10706 1.17424 0.81415 0.76223 0.20836 0.85994 0.86801 0.86878 -0.04345 -0.06571 0.16030 1.17437 0.81422 0.74725 0.60722 0.88278 0.90788 0.81651 0.19041 0.14511 0.09000 1.17439 0.81424 0.77839 0.42304 0.85862 0.86845 0.81926 0.07576 0.06838 0.15582 1.17423 0.81398 0.75052 0.43369 0.93507 0.79185 0.89150 0.02321 -0.01084 0.20161 1.17430 0.81424 0.73239 0.66654 0.92943 0.78955 0.91931 0.22189 0.06364 0.08394 1.17441 0.81403 0.79172 0.19649 0.87351 0.87943 0.79066 0.15710 0.09407 0.15289 1.17450 0.81440 0.78498 0.19027 0.81871 0.88349 0.80244 0.19017 -0.01647 0.17555 1.17433 0.81419 0.73160 0.76031 0.82269 0.95735 0.86490 0.07338 0.26057 0.12534 0.50232 0.20411 0.50994 0.20076 0.50094 0.18579 0.50757 0.20771 0.51452 0.24359 0.51388 0.26463 0.48883 0.16589 0.44893 0.15063 0.47583 0.13051 0.48483 0.20434 0.50113 0.22347 0.46785 0.14317 0.48426 0.14573 0.49930 0.19356 0.50198 0.20228 0.49334 0.17299 0.47705 0.14512 6.7874 -2.2652 0.7685 7.1965 -93.2908 -87.7712 -144.5577 -2.9416 -8.8899 -8.1606 15.2491 20.7687 -36.0178 -2.9416 -8.8899 -8.1606 363.9474 -178.8410 -0.2376 -66.0754 -44.1474 10.8892 2.7314 -36.2315 -17.8217 -9.5845 -4920.7446 -3227.0492 -806.6109 232.5289 -397.2924 388.5156 -330.3429 -27.3560 -235.3807 -1034.2920 -1231.1126 -810.6671 -80.0995 11.7873 84.6646 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 0 329.6118999999998 AuxInfo=1/0/N:23,20,17,18,15,19,14,13,16,21,12,22,1,11,9,10,8,7,5,4,3,6,2/CRV:4.3,6.3,9.3,10.3,12.3,16.2,22.1/rA:40ClOOOOO1NNNN2NCCCCC3CC3C3CC3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s2s7;s3s12;s4s13;s2s14;s7s9;s5s15;s7s8;s8s16;s8;s6s10s19;s9s10s11;s1s20;s12;s13;s14;s15;s17;s17;s18;s3;s4;s20;s20;s9;s5;s23;s23;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.469863 0.000000 7.398220 3.660889 0.000000 8.359377 3.513914 2.522130 0.000000 8.998787 3.686440 5.305649 3.395288 0.000000 4.958531 6.946310 6.787157 8.923309 10.418029 0.000000 4.398777 2.369555 3.244405 4.595966 5.863468 4.662538 0.000000 3.194085 4.114861 5.297258 6.812501 7.700167 3.099211 2.221653 0.000000 5.952176 4.494465 2.713875 5.080571 7.369629 4.178692 2.508641 3.565365 0.000000 6.074200 6.464511 5.121093 7.519492 9.616771 2.367276 4.142925 3.783203 2.441208 0.000000 7.747052 6.812938 4.202485 6.693197 9.363040 4.698962 4.861760 5.470175 2.366167 2.331688 0.000000 5.343013 1.451435 2.497357 3.202187 4.601275 6.089907 1.474912 3.650547 3.134618 5.262898 5.425548 0.000000 6.807111 2.382959 1.451658 2.393669 4.262706 6.710599 2.538770 4.671987 3.150516 5.477518 5.116481 1.556386 0.000000 7.667191 2.444992 2.504238 1.462548 2.808198 8.185618 3.747328 5.875042 4.688796 7.036587 6.578075 2.422930 1.562941 0.000000 6.866048 1.501115 3.655382 2.513148 2.334762 8.276974 3.634333 5.568001 5.307870 7.519497 7.466682 2.325734 2.474297 1.560581 0.000000 4.767839 3.708574 3.286603 5.263000 7.005334 3.664245 1.400152 2.244600 1.374103 2.761533 3.589507 2.556412 3.117816 4.592180 4.826741 0.000000 7.663844 2.472034 4.957270 3.612474 1.470657 9.234889 4.740619 6.398133 6.573984 8.674330 8.737804 3.649271 3.675142 2.586232 1.526589 5.988797 0.000000 3.409555 2.788974 4.608894 5.732598 6.408476 4.384494 1.379520 1.357397 3.594547 4.596237 5.829134 2.546943 3.747987 4.748012 4.268308 2.249154 5.093579 0.000000 4.127547 4.575647 4.670050 6.603494 8.052005 2.408137 2.257492 1.408621 2.428620 2.407276 4.093775 3.684784 4.406112 5.830902 5.878012 1.393137 6.897658 2.253758 0.000000 2.808160 5.273372 6.782506 8.221058 8.813525 3.106645 3.662387 1.485827 4.940506 4.613061 6.611126 5.031506 6.109177 7.232412 6.766257 3.682127 7.430702 2.532475 2.565505 0.000000 4.938366 6.018075 5.538851 7.728391 9.412472 1.266050 3.669317 2.636744 2.912887 1.407627 3.648859 5.024857 5.547132 7.055038 7.263380 2.507421 8.308473 3.707898 1.478606 3.247734 0.000000 6.473834 5.862619 3.934926 6.397952 8.755978 3.580761 3.716583 4.109216 1.422218 1.334756 1.366605 4.534782 4.514189 6.057903 6.722652 2.356660 7.956904 4.547021 2.727439 5.250051 2.412572 0.000000 1.883529 6.071085 7.515349 8.924535 9.708751 3.388758 4.453877 2.500170 5.558456 5.033297 7.068033 5.750055 6.992049 8.104289 7.556170 4.398782 8.340622 3.421728 3.295384 1.532118 3.717232 5.754024 0.000000 5.309049 2.130099 2.615248 3.124687 4.975247 6.425289 2.113730 4.154033 3.333420 5.486173 5.483963 1.111795 2.196726 2.842325 2.708019 2.950869 4.180001 3.136723 4.093788 5.500303 5.345980 4.694800 5.949834 0.000000 7.020375 2.803252 2.090730 3.277507 4.613234 6.397758 2.663521 4.492466 3.174934 5.254339 5.045221 2.196691 1.103005 2.212312 3.074207 3.083003 3.944368 3.717172 4.215275 5.876520 5.285266 4.398024 6.948414 3.090306 0.000000 8.488392 3.159029 3.129676 2.120154 2.563925 8.728755 4.473583 6.478042 5.314383 7.579907 7.069640 3.314168 2.228368 1.102137 2.218753 5.256441 2.615059 5.395569 6.440877 7.795847 7.619410 6.610522 8.804261 3.892106 2.405752 0.000000 6.950445 2.132851 4.007791 2.486331 2.626242 8.787067 4.139752 6.088259 5.736293 7.988678 7.850488 2.762212 3.114759 2.178460 1.107018 5.311677 2.175016 4.780660 6.387353 7.268740 7.764324 7.155369 7.867874 2.693151 3.932907 2.983059 0.000000 7.402528 2.781563 5.798598 4.454038 2.147896 9.543573 5.120779 6.561891 7.199731 9.202044 9.453680 4.142107 4.507707 3.540424 2.176983 6.464173 1.106424 5.232332 7.245135 7.441356 8.702069 8.580612 8.251170 4.569725 4.818420 3.705311 2.479882 0.000000 7.753847 2.693664 5.086642 4.156364 2.142377 8.921460 4.681638 6.155534 6.492631 8.451368 8.623568 3.826665 3.709143 2.880884 2.183198 5.863898 1.108833 4.942073 6.674188 7.134898 8.044696 7.808516 8.205668 4.594433 3.655869 2.625288 3.100301 1.806909 0.000000 3.346583 2.562004 5.225447 5.909815 6.045972 5.287559 2.183492 2.188963 4.600189 5.673869 6.881096 2.880579 4.169926 4.854558 4.045356 3.291680 4.641881 1.083981 3.306496 2.901934 4.730019 5.617843 3.718579 3.455569 4.191435 5.470579 4.524220 4.578803 4.522833 0.000000 8.007154 3.983811 1.006502 1.840266 5.027458 7.727426 4.014325 6.150717 3.624733 6.027418 4.927528 2.998485 1.984724 2.388007 3.625717 4.196249 4.928882 5.355523 5.589064 7.630618 6.477071 4.803205 8.295939 2.879577 2.799807 3.038045 3.775175 5.781623 5.225164 5.860610 0.000000 9.165133 4.145125 3.451737 0.988090 3.036426 9.886700 5.499518 7.700935 6.056146 8.493185 7.609309 4.074883 3.274553 2.036418 2.886068 6.227032 3.650924 6.569177 7.553902 9.082048 8.698450 7.361850 9.802139 4.005600 4.047919 2.329313 2.749015 4.479336 4.277341 6.647063 2.704901 0.000000 3.783710 6.050189 7.194567 8.839875 9.509724 2.524391 4.279667 2.100770 5.132116 4.356260 6.508066 5.713360 6.601953 7.822633 7.511763 4.018630 8.152249 3.323337 2.734092 1.103733 2.968239 5.190064 2.150047 6.254024 6.224512 8.300638 8.098145 8.247908 7.749679 3.816220 8.108370 9.718752 0.000000 2.995868 5.135012 7.179494 8.350789 8.507031 4.144238 3.984790 2.107440 5.657238 5.591943 7.491825 5.200767 6.308861 7.254380 6.614310 4.327335 7.071625 2.670021 3.410649 1.101975 4.257029 6.127864 2.186339 5.759488 6.044270 7.750960 7.153309 6.971593 6.726660 2.632121 7.986691 9.143843 1.805555 0.000000 6.614951 4.297678 1.753206 4.207121 6.769766 5.225257 2.794847 4.343821 1.047835 3.399596 2.649315 2.895284 2.536536 3.995169 4.830820 2.104588 6.148377 4.086385 3.369036 5.785535 3.959471 2.197055 6.425306 3.010013 2.748141 4.622555 5.212925 6.866439 6.148083 4.978041 2.628286 5.168399 6.054672 6.403690 0.000000 9.639107 4.467880 6.276204 4.348627 0.988111 11.210891 6.703528 8.428981 8.300407 10.504900 10.307763 5.501289 5.204055 3.776741 3.220955 7.882065 2.044011 7.133373 8.869220 9.459963 10.246391 9.679794 10.378023 5.899529 5.470488 3.419521 3.467036 2.379551 2.528408 6.673585 6.000541 3.896892 10.157989 9.062444 7.726429 0.000000 2.432315 6.980310 8.586557 9.958500 10.557892 3.960964 5.483695 3.447057 6.606225 5.889390 8.023406 6.771442 8.014741 9.090727 8.473377 5.449285 9.152920 4.362001 4.280973 2.171360 4.541538 6.721468 1.099106 6.999863 7.921090 9.754930 8.796206 8.990087 8.976224 4.515716 9.374466 10.818411 2.504050 2.512981 7.493796 11.174951 0.000000 2.442932 6.467836 7.385758 8.999442 10.151262 2.787972 4.581591 2.774939 5.195368 4.374466 6.427087 5.906856 7.072630 8.301572 7.913674 4.225646 8.847727 3.823321 3.085982 2.199274 3.165475 5.183958 1.098436 5.998097 7.068863 9.045136 8.184685 8.849540 8.750779 4.348498 8.174535 9.920688 2.521865 3.112736 6.116627 10.887392 1.806343 0.000000 8.281513 6.749085 3.706544 6.118985 8.979228 5.629225 5.058437 6.032752 2.592134 3.274906 1.017861 5.345269 4.827537 6.174633 7.206222 3.950334 8.501010 6.186003 4.723712 7.285563 4.510925 2.108662 7.775334 5.336571 4.857431 6.643428 7.541318 9.279262 8.449089 7.187843 4.296746 6.988566 7.273487 8.102927 2.452857 9.934838 8.775223 7.184795 0.000000 8.277510 7.768030 5.213862 7.702624 10.364301 4.750905 5.727278 6.060613 3.284633 2.491336 1.019407 6.394366 6.115371 7.585207 8.467372 4.390848 9.721522 6.583493 4.653679 7.058059 3.898399 2.039168 7.443222 6.454019 5.985629 8.048027 8.859040 10.429007 9.571701 7.656380 5.923554 8.610547 6.828972 7.997722 3.662395 11.303085 8.328159 6.713329 1.761038 0.000000 0.3140369 0.1520404 0.1102932 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= 263 263 263 263 263 MxSgAt= 40 MxSgA2= 40. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15576 NPrTT= 79139 LenC2= 13166 LenP2D= 41137. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 1.15D-03 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 261 261 261 261 261 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1575.33018621937 -1574.43848201738 0.891704201992 -1575.32250217888 -0.884020161494 -1575.69022040282 -0.367718223943 -1575.70481542675 -0.014595023934 -1575.71574726015 -0.010931833393 -1575.71656447844 -0.000817218295 -1575.71714926371 -0.000584785262 -1575.71725250488 -0.000103241173 -1575.71730877933 -0.000056274449 -1575.71731270657 -0.000003927242 -1575.71749332684 -0.000180620270 -1575.71749474229 -0.000001415454 -1575.71749372673 0.000001015559 -1575.71749549436 -0.000001767626 -1575.71749555727 -0.000000062904 -1575.71749556100 -0.000000003739 -1575.71749556123 -0.000000000221 -1575.71749556119 0.000000000040 -1575.71749556124 -0.000000000058 -1575.71749556 20 1.570021676681e+03 -8.135335868462e+03 2.761848815722e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243846 IEndB= 243846 NGot= 402653184 MDV= 402500235 LenX= 402500235 LenY= 402425810 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. 2.67035555e+00 -8.91199832e-01 3.02362092e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 17 8 8 8 8 8 7 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 0.028409923 0.016484460 0.025701672 -0.005650622 0.011277585 0.008980061 -0.002502783 -0.034193478 0.013205716 0.017432427 -0.021150035 0.014295756 0.021791696 -0.005417593 -0.019686383 -0.065977334 0.053339332 -0.027236971 -0.021136327 0.010053877 -0.004663015 0.012746112 -0.006250149 -0.000001996 -0.011482222 0.002895109 -0.004887937 0.001734156 -0.010520850 0.000191748 -0.006919524 0.007386114 0.003166170 -0.008134351 0.008085084 0.003032201 -0.009862219 0.009302705 -0.006087174 0.001397388 0.009275030 -0.009490122 0.004426527 0.010121643 0.000419620 -0.002514844 0.009613529 0.000564530 -0.006088106 0.004760723 0.000821098 0.010517489 -0.010101571 0.002481872 -0.004867457 -0.021716888 0.000216908 -0.012479295 0.005419346 -0.021544465 0.070061369 -0.046689939 0.028671847 0.009574256 0.006118924 0.000538671 -0.037978709 -0.002242482 -0.010291053 -0.002202575 -0.005318973 -0.011470441 0.003334473 0.008544871 0.005733432 -0.006293642 0.005196332 0.006488678 0.001925291 -0.004732528 -0.011138821 -0.002831124 0.001436211 0.003068311 -0.001466847 0.000450765 0.006701968 -0.005766824 -0.006346102 -0.002317758 -0.005293793 0.006961189 -0.009027052 -0.000291613 0.000240749 0.004233292 0.014119672 -0.000245090 0.010830345 -0.002561821 -0.005673542 0.007955130 0.001485025 -0.000865122 -0.000506248 0.002770163 0.000024552 -0.003154256 0.005934166 -0.006726983 -0.001139101 0.004835651 0.001537245 -0.005117579 0.008497172 -0.005376198 0.002537482 0.001309075 0.005042149 -0.002076134 0.070061369 0.015174113 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1575.75261241625 -1575.75263178514 -0.000019368888 -1575.75267980042 -0.000048015283 -1575.75268111108 -0.000001310656 -1575.75268108657 0.000000024507 -1575.75268176698 -0.000000680405 -1575.75268189096 -0.000000123985 -1575.75268189804 -0.000000007081 -1575.75268189841 -0.000000000367 -1575.75268189839 0.000000000018 -1575.75268189843 -0.000000000045 -1575.75268190 11 1.569621894008e+03 -8.087045117911e+03 2.737961698566e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243846 IEndB= 243846 NGot= 402653184 MDV= 402500235 LenX= 402500235 LenY= 402425810 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.798612 -18.932431 -18.918889 -18.915786 -18.887348 -18.847231 -14.246985 -14.240538 -14.193231 -14.149831 -14.106870 -10.158921 -10.157125 -10.150649 -10.148308 -10.124468 -10.115525 -10.105953 -10.095920 -10.095676 -10.088565 -10.076063 -10.072272 -9.277191 -7.102982 -7.089522 -7.088877 -1.150373 -1.119473 -1.097919 -1.073301 -1.069556 -1.053251 -1.052008 -1.024274 -0.976623 -0.937853 -0.898560 -0.869235 -0.858850 -0.848984 -0.819783 -0.773448 -0.758988 -0.748420 -0.722540 -0.710134 -0.699432 -0.682271 -0.670286 -0.650819 -0.645005 -0.634879 -0.621057 -0.609773 -0.600461 -0.596209 -0.586727 -0.581202 -0.573642 -0.570994 -0.563762 -0.552213 -0.538738 -0.534407 -0.527007 -0.516936 -0.508154 -0.504169 -0.486128 -0.478377 -0.470417 -0.465800 -0.464124 -0.451292 -0.446685 -0.440852 -0.433470 -0.415982 -0.414968 -0.390512 -0.374586 -0.369342 -0.366473 -0.361269 -0.347037 -0.342171 -0.340364 -0.332450 -0.314608 -0.212143 -0.174909 -0.157749 -0.138960 -0.136163 -0.098657 -0.090893 -0.072721 -0.067665 -0.058605 -0.050578 -0.043853 -0.039937 -0.037867 -0.033020 -0.021311 -0.020081 -0.017275 -0.010083 -0.002926 0.002285 0.006672 0.013102 0.016648 0.018915 0.024583 0.033949 0.035569 0.040392 0.050365 0.051107 0.051616 0.064440 0.068197 0.080713 0.088399 0.093493 0.098710 0.106497 0.109932 0.118388 0.127159 0.134105 0.134458 0.145645 0.156072 0.162947 0.165650 0.170829 0.172625 0.182682 0.188990 0.194691 0.200088 0.204159 0.207307 0.218791 0.223048 0.240745 0.242231 0.246185 0.250198 0.253804 0.270141 0.272596 0.273487 0.287949 0.290877 0.294463 0.309131 0.311791 0.316613 0.324089 0.337787 0.359610 0.363468 0.373289 0.388630 0.395913 0.403708 0.416949 0.427442 0.428990 0.440102 0.475087 0.479544 0.507212 0.517843 0.531637 0.535888 0.543076 0.550478 0.575186 0.584821 0.597699 0.607568 0.611140 0.624240 0.631859 0.646959 0.659882 0.668339 0.684143 0.690533 0.697946 0.703887 0.719757 0.732742 0.737539 0.746980 0.754175 0.762766 0.767759 0.779551 0.786918 0.804418 0.809983 0.822420 0.835923 0.846912 0.852991 0.857138 0.878395 0.893995 0.900484 0.927597 0.931970 0.951818 0.959977 0.974702 0.985313 0.991704 1.000196 1.016114 1.039909 1.042425 1.048729 1.079707 1.090057 1.129787 1.134931 1.175187 1.191850 1.216472 1.243247 1.298876 1.330505 1.337050 1.357092 1.418784 1.500991 1.519499 1.625312 1.645413 1.724950 5.795208 5.810882 5.827828 8.558478 22.194093 22.272002 22.298612 22.326444 22.361355 22.383386 22.404461 22.430155 22.472869 22.477339 22.502843 22.566310 31.305109 31.318039 31.349278 31.387677 31.420061 41.334096 41.342783 41.391322 41.425561 41.469145 217.432824 137.017117 29.116890 29.117827 29.118352 29.119332 29.117068 22.043907 22.044749 22.043903 22.045637 22.044903 15.959577 15.958287 15.953249 15.955426 15.956884 15.957578 15.958494 15.957203 15.951463 15.957567 15.958830 15.957507 21.398429 20.479857 20.497208 20.498207 1.873245 2.212019 2.487319 2.257401 2.358272 2.529734 2.442288 2.202973 2.042712 2.066421 1.928512 2.109549 1.941976 1.848890 2.040127 1.838265 1.749054 1.796560 1.827214 1.645080 1.691211 1.587775 1.630747 1.590585 1.630718 1.513258 1.565688 1.399183 1.589902 1.541251 1.701934 1.438942 1.585925 1.622397 1.392641 1.689083 1.275013 1.414974 1.380124 1.691291 1.679276 1.546268 1.380729 1.459749 1.682126 2.104686 2.380161 1.818929 2.226800 1.929637 1.546038 2.012203 1.944381 2.277234 2.277052 2.240947 2.294878 2.315621 2.204647 1.751765 2.066216 2.005236 2.350663 1.987447 2.063898 2.011009 2.092810 2.477825 1.844189 2.104500 1.843800 1.739785 1.570824 1.775467 1.953107 2.087177 1.751545 1.954243 1.751579 1.734902 1.376229 1.573441 1.729941 1.908288 1.845458 1.687265 1.747228 1.938751 1.780523 1.696793 1.888617 1.926119 1.708362 2.016470 1.626505 1.916564 1.700268 1.959343 1.589855 1.595266 2.052730 1.574172 1.897297 1.766305 1.599395 1.320287 1.829955 1.673271 1.430977 1.642326 1.393444 1.858018 1.856075 2.156386 1.737710 1.913148 1.545961 1.695839 1.737286 1.836064 1.822407 2.286920 1.865218 2.144304 2.432362 1.800231 2.157016 1.873096 1.941241 1.839154 2.402372 2.681575 2.185109 2.352922 2.163237 2.365631 1.836008 2.220862 2.608838 1.872863 1.979593 2.238346 2.392141 3.367746 2.142626 2.225458 2.673165 2.447231 2.227724 2.349913 2.610176 2.615353 2.517934 2.280035 2.285525 2.395769 2.505790 2.732254 2.571720 2.827554 2.724824 2.592842 2.653646 2.573451 2.801296 2.692615 2.772514 2.768228 2.642307 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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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74384 1.22402 0.97416 1.01206 1.08628 0.92496 1.79213 1.80200 1.79302 0.22830 0.22770 0.22837 0.78627 0.91023 0.79608 0.75482 0.95459 0.79167 1.13242 0.85928 0.94614 0.94286 0.95185 1.11050 1.33847 0.20858 0.36094 0.44730 1.13223 0.85962 0.92955 0.92367 1.15710 1.06462 1.24818 0.43701 0.32835 0.44654 1.13225 0.85963 0.93307 0.91491 1.06964 1.19770 1.19675 0.33110 0.44082 0.43229 1.13232 0.85958 0.94032 0.91490 0.97913 1.14769 1.31822 0.22868 0.43530 0.51390 1.13255 0.85912 0.97560 0.87398 1.13900 1.21769 1.00831 0.29425 0.36379 0.36700 1.15917 0.83097 0.82995 0.71070 0.99346 0.98090 1.12408 0.10130 0.08339 0.39244 1.15924 0.83093 0.83494 0.72185 0.99067 1.00332 1.07996 0.04212 0.07683 0.37746 1.15907 0.83116 0.82182 0.75336 1.00993 0.96522 1.16628 0.18819 0.11625 0.43785 1.15964 0.83045 0.87863 0.71657 1.07328 0.95830 0.93343 0.17453 -0.01012 0.30678 1.15904 0.83136 0.82212 0.73408 1.01921 0.95089 1.18975 0.23211 0.15778 0.49971 1.17446 0.81398 0.75399 0.56534 0.72530 0.83003 0.97719 -0.00724 0.04238 0.12642 1.17442 0.81400 0.74268 0.56840 0.89020 0.74924 0.92071 0.08155 0.02608 0.17191 1.17443 0.81403 0.74290 0.59061 0.86834 0.82147 0.86048 0.11248 0.06565 0.10580 1.17449 0.81388 0.75105 0.55185 0.73094 0.84016 0.96700 -0.02169 0.03035 0.16025 1.17420 0.81411 0.76389 0.19561 0.86815 0.87317 0.87378 -0.05781 -0.07170 0.17432 1.17438 0.81421 0.74377 0.65131 0.76019 0.88587 0.94781 0.07885 0.13390 0.20502 1.17434 0.81425 0.77887 0.41165 0.85876 0.89012 0.82177 0.05609 0.09030 0.16292 1.17421 0.81395 0.75174 0.41729 0.94715 0.79239 0.89000 -0.00755 -0.01514 0.21239 1.17431 0.81422 0.74112 0.63868 0.90903 0.80347 0.93103 0.17151 0.08830 0.09613 1.17446 0.81406 0.78870 0.22593 0.87258 0.87003 0.77400 0.13862 0.10469 0.17128 1.17445 0.81436 0.78481 0.17303 0.84250 0.88150 0.80146 0.19514 -0.01102 0.16734 1.17443 0.81413 0.73483 0.77359 0.82688 0.98134 0.78893 0.09777 0.27509 0.08846 0.50666 0.21453 0.51286 0.19549 0.51173 0.20335 0.50948 0.21451 0.51231 0.24702 0.51172 0.27217 0.49650 0.16107 0.44508 0.12555 0.46877 0.12174 0.49952 0.19840 0.50895 0.23137 0.44975 0.13753 0.47982 0.13444 0.50511 0.19155 0.50488 0.17931 0.48725 0.17106 0.47765 0.14212 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 Cl O O O O O N 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 -0.030503 -0.298342 -0.526874 -0.508151 -0.470044 -0.231283 -0.206372 -0.117309 -0.449142 -0.021478 -0.596054 -0.001832 -0.139196 -0.156181 0.001715 0.392272 -0.395316 -0.059062 0.023567 -0.367806 0.065647 0.176431 -0.555459 0.278814 0.291659 0.284925 0.276008 0.240673 0.216112 0.342422 0.429369 0.409488 0.302078 0.259677 0.412721 0.385747 0.303342 0.315817 0.341693 0.380228 1.00000 3.36888403e+00 -4.47527480e-01 -6.61903170e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.5628 -1.1375 -1.6824 8.8004 -96.3552 -92.1099 -137.9263 -1.1559 -9.0668 -10.4258 12.4420 16.6872 -29.1292 -1.1559 -9.0668 -10.4258 455.3034 -165.8133 -42.7690 -53.2921 8.7225 -35.2870 44.1400 -33.5109 -27.6661 -4.2974 -5989.0274 -2968.0985 -656.7304 528.6093 -224.0039 521.9287 -415.3927 216.9555 -292.9046 -1259.6043 -1257.0621 -771.7821 -185.1553 107.9320 164.9521 0 -1575.7526819 6.528E-9 1.331E-5 9.2502902,12.4065595,-21.6568497,-0.8593469,-6.7409701,-7.751316 C01 [X(C12H17Cl1N5O5)] 3.4534888 -0.8124344 -0.8224238 @ 0.000001189 0.000002068 -0.000000702 0.000031690 -0.000000745 0.000014157 -0.000017682 -0.000004781 -0.000018846 -0.000001992 -0.000024830 0.000038432 -0.000005455 -0.000007883 0.000009594 0.000009105 -0.000012365 0.000003349 0.000020323 -0.000005971 -0.000000136 0.000025476 0.000020185 0.000008156 0.000002451 0.000017480 -0.000009806 0.000021920 -0.000006059 0.000001020 0.000005600 -0.000011358 -0.000001083 -0.000032374 0.000012524 0.000009937 0.000019284 -0.000015204 -0.000005433 -0.000006099 0.000056795 -0.000042785 -0.000015184 -0.000016109 -0.000018986 -0.000013259 -0.000008868 0.000002300 -0.000001494 -0.000011726 -0.000000343 -0.000007363 -0.000014470 -0.000022954 -0.000012388 -0.000017989 0.000014247 -0.000011796 0.000000683 0.000000063 -0.000013867 0.000013012 -0.000010259 -0.000027395 0.000000485 0.000025034 -0.000009044 0.000001808 0.000006414 0.000008699 0.000006162 -0.000002191 -0.000011294 -0.000000705 0.000005604 -0.000005549 0.000002138 0.000003041 -0.000004505 0.000005147 0.000005977 0.000009001 0.000003123 -0.000003442 0.000005567 0.000004299 -0.000014810 -0.000004951 0.000003365 0.000001086 0.000011401 0.000001627 0.000013966 0.000011115 0.000006338 -0.000005456 0.000001346 -0.000003563 -0.000002593 0.000001459 0.000000036 0.000001251 0.000011088 -0.000014595 0.000006472 -0.000003421 0.000016370 -0.000013601 0.000001382 -0.000000143 -0.000001901 0.000002711 -0.000002721 -0.000002287 0.000002840 0.000003487 0.000005510 0.000001465 0.000002951 0.000002004 329.6118999999998 AuxInfo=1/0/N:23,20,17,18,15,19,14,13,16,21,12,22,1,11,9,10,8,7,5,4,3,6,2/CRV:4.3,6.3,9.3,10.3,12.3,16.2,22.1/rA:40ClOOOOO1NNNN2NCCCCC3CC3C3CC3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s2s7;s3s12;s4s13;s2s14;s7s9;s5s15;s7s8;s8s16;s8;s6s10s19;s9s10s11;s1s20;s12;s13;s14;s15;s17;s17;s18;s3;s4;s20;s20;s9;s5;s23;s23;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000180883 EM64L-G09RevD.01 20-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C12H17ClN5O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 329.6118999999998 1 1 AuxInfo=1/0/N:23,20,17,18,15,19,14,13,16,21,12,22,1,11,9,10,8,7,5,4,3,6,2/CRV:4.3,6.3,9.3,10.3,12.3,16.2,22.1/rA:40ClOOOOO1NNNN2NCCCCC3CC3C3CC3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s2s7;s3s12;s4s13;s2s14;s7s9;s5s15;s7s8;s8s16;s8;s6s10s19;s9s10s11;s1s20;s12;s13;s14;s15;s17;s17;s18;s3;s4;s20;s20;s9;s5;s23;s23;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12411.inp" -scrdir="/scratch/" chk=000180883-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 000180883 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 35 16 16 16 16 16 14 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 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 3 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000163 0.000051 0.080302 0.021909 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.130874e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2203.7088799495 272 632 272 90 90 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 329.6118999999998 AuxInfo=1/0/N:23,20,17,18,15,19,14,13,16,21,12,22,1,11,9,10,8,7,5,4,3,6,2/CRV:4.3,6.3,9.3,10.3,12.3,16.2,22.1/rA:40ClOOOOO1NNNN2NCCCCC3CC3C3CC3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s2s7;s3s12;s4s13;s2s14;s7s9;s5s15;s7s8;s8s16;s8;s6s10s19;s9s10s11;s1s20;s12;s13;s14;s15;s17;s17;s18;s3;s4;s20;s20;s9;s5;s23;s23;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.469863 0.000000 7.398220 3.660889 0.000000 8.359376 3.513914 2.522130 0.000000 8.998786 3.686440 5.305649 3.395288 0.000000 4.958531 6.946309 6.787157 8.923308 10.418028 0.000000 4.398777 2.369555 3.244405 4.595965 5.863467 4.662538 0.000000 3.194085 4.114861 5.297258 6.812501 7.700166 3.099210 2.221654 0.000000 5.952176 4.494465 2.713875 5.080571 7.369629 4.178692 2.508641 3.565366 0.000000 6.074199 6.464511 5.121094 7.519492 9.616771 2.367276 4.142925 3.783204 2.441208 0.000000 7.747052 6.812938 4.202486 6.693198 9.363040 4.698961 4.861760 5.470175 2.366167 2.331688 0.000000 5.343013 1.451435 2.497357 3.202187 4.601274 6.089906 1.474912 3.650547 3.134619 5.262899 5.425548 0.000000 6.807111 2.382959 1.451658 2.393669 4.262706 6.710598 2.538769 4.671987 3.150515 5.477518 5.116481 1.556386 0.000000 7.667190 2.444991 2.504238 1.462548 2.808198 8.185617 3.747327 5.875042 4.688796 7.036588 6.578075 2.422930 1.562941 0.000000 6.866048 1.501116 3.655382 2.513147 2.334761 8.276974 3.634334 5.568002 5.307871 7.519498 7.466682 2.325735 2.474298 1.560581 0.000000 4.767839 3.708574 3.286603 5.263000 7.005334 3.664245 1.400152 2.244601 1.374103 2.761533 3.589507 2.556412 3.117815 4.592180 4.826742 0.000000 7.663844 2.472034 4.957271 3.612474 1.470656 9.234889 4.740619 6.398133 6.573985 8.674331 8.737805 3.649272 3.675143 2.586232 1.526589 5.988798 0.000000 3.409554 2.788974 4.608894 5.732597 6.408476 4.384493 1.379520 1.357397 3.594547 4.596237 5.829134 2.546942 3.747987 4.748011 4.268308 2.249155 5.093579 0.000000 4.127547 4.575647 4.670050 6.603493 8.052004 2.408137 2.257492 1.408621 2.428620 2.407276 4.093774 3.684783 4.406111 5.830901 5.878012 1.393137 6.897658 2.253757 0.000000 2.808159 5.273371 6.782506 8.221057 8.813525 3.106645 3.662387 1.485826 4.940506 4.613061 6.611126 5.031506 6.109176 7.232411 6.766257 3.682127 7.430702 2.532474 2.565505 0.000000 4.938365 6.018075 5.538851 7.728390 9.412471 1.266050 3.669317 2.636744 2.912886 1.407628 3.648859 5.024856 5.547131 7.055038 7.263380 2.507420 8.308473 3.707897 1.478606 3.247734 0.000000 6.473834 5.862619 3.934927 6.397952 8.755978 3.580760 3.716583 4.109217 1.422218 1.334756 1.366605 4.534782 4.514188 6.057903 6.722653 2.356660 7.956904 4.547021 2.727439 5.250051 2.412572 0.000000 1.883529 6.071086 7.515349 8.924535 9.708751 3.388758 4.453878 2.500170 5.558457 5.033297 7.068033 5.750055 6.992050 8.104289 7.556171 4.398783 8.340622 3.421729 3.295385 1.532118 3.717232 5.754025 0.000000 5.309048 2.130099 2.615248 3.124687 4.975247 6.425289 2.113730 4.154034 3.333420 5.486173 5.483963 1.111795 2.196726 2.842325 2.708020 2.950869 4.180001 3.136723 4.093787 5.500303 5.345979 4.694800 5.949835 0.000000 7.020374 2.803252 2.090731 3.277508 4.613234 6.397758 2.663520 4.492466 3.174934 5.254340 5.045221 2.196691 1.103006 2.212312 3.074207 3.083004 3.944369 3.717172 4.215275 5.876519 5.285265 4.398023 6.948415 3.090306 0.000000 8.488392 3.159029 3.129676 2.120154 2.563925 8.728754 4.473582 6.478042 5.314383 7.579908 7.069640 3.314169 2.228368 1.102137 2.218753 5.256441 2.615060 5.395568 6.440876 7.795846 7.619409 6.610521 8.804261 3.892106 2.405752 0.000000 6.950445 2.132851 4.007791 2.486330 2.626241 8.787067 4.139752 6.088259 5.736293 7.988678 7.850488 2.762212 3.114759 2.178460 1.107018 5.311677 2.175016 4.780659 6.387352 7.268740 7.764323 7.155369 7.867875 2.693151 3.932908 2.983059 0.000000 7.402528 2.781564 5.798599 4.454038 2.147896 9.543573 5.120779 6.561891 7.199732 9.202044 9.453680 4.142108 4.507707 3.540425 2.176983 6.464173 1.106425 5.232332 7.245135 7.441356 8.702069 8.580612 8.251171 4.569725 4.818421 3.705312 2.479882 0.000000 7.753847 2.693664 5.086641 4.156363 2.142376 8.921460 4.681638 6.155534 6.492631 8.451368 8.623568 3.826665 3.709143 2.880883 2.183197 5.863898 1.108832 4.942073 6.674188 7.134898 8.044696 7.808517 8.205669 4.594433 3.655869 2.625288 3.100300 1.806909 0.000000 3.346583 2.562003 5.225447 5.909814 6.045972 5.287559 2.183493 2.188964 4.600190 5.673870 6.881096 2.880579 4.169926 4.854557 4.045357 3.291680 4.641881 1.083982 3.306496 2.901933 4.730018 5.617843 3.718579 3.455569 4.191435 5.470579 4.524220 4.578803 4.522833 0.000000 8.007153 3.983810 1.006501 1.840266 5.027457 7.727425 4.014324 6.150717 3.624733 6.027418 4.927528 2.998484 1.984723 2.388007 3.625717 4.196248 4.928882 5.355522 5.589064 7.630618 6.477070 4.803204 8.295939 2.879576 2.799807 3.038045 3.775174 5.781623 5.225163 5.860609 0.000000 9.165132 4.145124 3.451737 0.988090 3.036426 9.886699 5.499517 7.700935 6.056146 8.493185 7.609310 4.074882 3.274553 2.036418 2.886067 6.227031 3.650923 6.569176 7.553902 9.082047 8.698449 7.361849 9.802138 4.005600 4.047918 2.329312 2.749014 4.479336 4.277340 6.647062 2.704901 0.000000 3.783710 6.050189 7.194567 8.839875 9.509724 2.524392 4.279668 2.100770 5.132117 4.356260 6.508067 5.713360 6.601953 7.822633 7.511764 4.018631 8.152249 3.323337 2.734093 1.103734 2.968239 5.190065 2.150047 6.254024 6.224512 8.300638 8.098145 8.247908 7.749679 3.816220 8.108370 9.718751 0.000000 2.995868 5.135012 7.179494 8.350788 8.507030 4.144237 3.984790 2.107440 5.657238 5.591943 7.491825 5.200766 6.308861 7.254379 6.614310 4.327335 7.071625 2.670021 3.410648 1.101975 4.257029 6.127864 2.186339 5.759487 6.044270 7.750959 7.153308 6.971593 6.726660 2.632120 7.986690 9.143842 1.805554 0.000000 6.614951 4.297678 1.753206 4.207121 6.769765 5.225257 2.794847 4.343821 1.047835 3.399597 2.649315 2.895284 2.536535 3.995168 4.830820 2.104588 6.148377 4.086384 3.369035 5.785535 3.959471 2.197055 6.425307 3.010013 2.748141 4.622555 5.212925 6.866439 6.148082 4.978041 2.628286 5.168398 6.054672 6.403690 0.000000 9.639107 4.467881 6.276204 4.348628 0.988112 11.210891 6.703528 8.428982 8.300408 10.504901 10.307764 5.501290 5.204056 3.776742 3.220955 7.882066 2.044011 7.133374 8.869220 9.459963 10.246391 9.679795 10.378024 5.899529 5.470488 3.419522 3.467036 2.379551 2.528407 6.673585 6.000541 3.896892 10.157989 9.062444 7.726429 0.000000 2.432314 6.980309 8.586557 9.958499 10.557891 3.960964 5.483695 3.447056 6.606224 5.889390 8.023406 6.771441 8.014741 9.090726 8.473377 5.449285 9.152920 4.362001 4.280973 2.171359 4.541538 6.721468 1.099105 6.999862 7.921090 9.754929 8.796206 8.990087 8.976224 4.515716 9.374465 10.818410 2.504050 2.512980 7.493796 11.174951 0.000000 2.442932 6.467836 7.385759 8.999442 10.151262 2.787973 4.581592 2.774939 5.195368 4.374466 6.427087 5.906856 7.072630 8.301572 7.913675 4.225646 8.847728 3.823322 3.085982 2.199274 3.165476 5.183959 1.098436 5.998097 7.068863 9.045136 8.184685 8.849541 8.750779 4.348498 8.174535 9.920688 2.521865 3.112735 6.116627 10.887392 1.806342 0.000000 8.281513 6.749084 3.706544 6.118985 8.979228 5.629224 5.058436 6.032752 2.592134 3.274906 1.017861 5.345269 4.827537 6.174633 7.206223 3.950334 8.501010 6.186003 4.723712 7.285562 4.510924 2.108662 7.775334 5.336571 4.857431 6.643428 7.541318 9.279263 8.449089 7.187843 4.296746 6.988566 7.273487 8.102926 2.452857 9.934838 8.775222 7.184796 0.000000 8.277510 7.768030 5.213862 7.702624 10.364301 4.750905 5.727278 6.060613 3.284633 2.491336 1.019407 6.394366 6.115371 7.585207 8.467372 4.390848 9.721522 6.583493 4.653679 7.058059 3.898400 2.039168 7.443222 6.454019 5.985629 8.048027 8.859040 10.429007 9.571701 7.656381 5.923554 8.610547 6.828972 7.997722 3.662395 11.303086 8.328159 6.713329 1.761037 0.000000 C12H17ClN5O5(1+) 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 0 329.6118999999998 AuxInfo=1/0/N:23,20,17,18,15,19,14,13,16,21,12,22,1,11,9,10,8,7,5,4,3,6,2/CRV:4.3,6.3,9.3,10.3,12.3,16.2,22.1/rA:40ClOOOOO1NNNN2NCCCCC3CC3C3CC3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s2s7;s3s12;s4s13;s2s14;s7s9;s5s15;s7s8;s8s16;s8;s6s10s19;s9s10s11;s1s20;s12;s13;s14;s15;s17;s17;s18;s3;s4;s20;s20;s9;s5;s23;s23;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3140369 0.1520404 0.1102932 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= 79139 LenC2= 13166 LenP2D= 41137. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 1.15D-03 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 261 261 261 261 261 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1575.37515211757 -1574.43302977644 0.942122341130 -1575.37396406284 -0.940934286396 -1575.72581027645 -0.351846213605 -1575.74193983041 -0.016129553966 -1575.75090012183 -0.008960291421 -1575.75158495556 -0.000684833730 -1575.75229502868 -0.000710073116 -1575.75242316576 -0.000128137076 -1575.75250677553 -0.000083609776 -1575.75251214870 -0.000005373173 -1575.75269600284 -0.000183854134 -1575.75269734522 -0.000001342381 -1575.75269642887 0.000000916345 -1575.75269812139 -0.000001692511 -1575.75269824585 -0.000000124466 -1575.75269825044 -0.000000004589 -1575.75269825058 -0.000000000136 -1575.75269825058 -0.000000000003 -1575.75269825060 -0.000000000023 -1575.75269825 20 1.569621778068e+03 -8.087044860038e+03 2.737961503770e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 244294 IEndB= 244294 NGot= 402653184 MDV= 402499787 LenX= 402499787 LenY= 402425362 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652508 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= 740000000 NMat= 123 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= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.64D-14 1.00D-09 XBig12= 4.05D+02 1.04D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.64D-14 1.00D-09 XBig12= 2.86D+02 2.84D+00. 120 vectors produced by pass 2 Test12= 1.64D-14 1.00D-09 XBig12= 1.15D+00 6.45D-02. 120 vectors produced by pass 3 Test12= 1.64D-14 1.00D-09 XBig12= 6.78D-04 1.50D-03. 96 vectors produced by pass 4 Test12= 1.64D-14 1.00D-09 XBig12= 1.10D-07 2.36D-05. 13 vectors produced by pass 5 Test12= 1.64D-14 1.00D-09 XBig12= 9.23D-12 2.58D-07. 2 vectors produced by pass 6 Test12= 1.64D-14 1.00D-09 XBig12= 2.01D-15 3.55D-09. InvSVY: IOpt=1 It= 1 EMax= 6.04D-14 Solved reduced A of dimension 591 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 235.710 2.953 214.321 -17.605 13.899 118.170 420.111 -14.983 384.729 -66.086 40.058 208.419 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5849.400S 2017-09-20T05:28:10.000+02:00 -100.79859 -18.93242 -18.91889 -18.91580 -18.88735 -18.84724 -14.24699 -14.24054 -14.19324 -14.14985 -14.10688 -10.15894 -10.15712 -10.15066 -10.14831 -10.12448 -10.11553 -10.10596 -10.09592 -10.09569 -10.08856 -10.07606 -10.07226 -9.27717 -7.10296 -7.08950 -7.08886 -1.15037 -1.11947 -1.09792 -1.07331 -1.06956 -1.05325 -1.05201 -1.02428 -0.97663 -0.93786 -0.89855 -0.86923 -0.85885 -0.84898 -0.81978 -0.77345 -0.75899 -0.74843 -0.72254 -0.71014 -0.69943 -0.68227 -0.67029 -0.65082 -0.64501 -0.63488 -0.62106 -0.60978 -0.60046 -0.59621 -0.58674 -0.58120 -0.57365 -0.57100 -0.56376 -0.55221 -0.53874 -0.53441 -0.52701 -0.51694 -0.50815 -0.50417 -0.48612 -0.47838 -0.47042 -0.46580 -0.46413 -0.45128 -0.44669 -0.44085 -0.43348 -0.41599 -0.41497 -0.39051 -0.37460 -0.36934 -0.36646 -0.36126 -0.34703 -0.34218 -0.34038 -0.33246 -0.31462 -0.21215 -0.17491 -0.15776 -0.13897 -0.13615 -0.09867 -0.09089 -0.07273 -0.06768 -0.05861 -0.05058 -0.04386 -0.03994 -0.03788 -0.03302 -0.02132 -0.02009 -0.01729 -0.01009 -0.00294 0.00227 0.00667 0.01310 0.01664 0.01891 0.02458 0.03394 0.03555 0.04039 0.05035 0.05110 0.05161 0.06444 0.06820 0.08070 0.08836 0.09343 0.09869 0.10645 0.10991 0.11832 0.12712 0.13402 0.13438 0.14562 0.15606 0.16291 0.16563 0.17082 0.17262 0.18265 0.18896 0.19468 0.20004 0.20411 0.20727 0.21873 0.22302 0.24073 0.24221 0.24614 0.25016 0.25380 0.27010 0.27259 0.27345 0.28794 0.29087 0.29444 0.30912 0.31178 0.31660 0.32406 0.33776 0.35957 0.36345 0.37325 0.38861 0.39590 0.40369 0.41694 0.42747 0.42896 0.44008 0.47509 0.47962 0.50720 0.51785 0.53165 0.53589 0.54307 0.55045 0.57519 0.58482 0.59773 0.60758 0.61115 0.62425 0.63184 0.64695 0.65987 0.66830 0.68413 0.69054 0.69794 0.70390 0.71976 0.73274 0.73756 0.74700 0.75417 0.76276 0.76776 0.77955 0.78692 0.80441 0.80996 0.82244 0.83591 0.84691 0.85297 0.85714 0.87839 0.89400 0.90046 0.92756 0.93199 0.95182 0.95997 0.97471 0.98532 0.99172 1.00017 1.01612 1.03987 1.04241 1.04869 1.07971 1.09005 1.12975 1.13488 1.17516 1.19184 1.21648 1.24324 1.29888 1.33042 1.33703 1.35706 1.41876 1.50100 1.51949 1.62532 1.64539 1.72492 5.79521 5.81093 5.82784 8.55851 22.19408 22.27199 22.29861 22.32644 22.36136 22.38339 22.40446 22.43015 22.47287 22.47734 22.50284 22.56630 31.30510 31.31803 31.34927 31.38767 31.42005 41.33409 41.34279 41.39132 41.42556 41.46913 217.43285 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 Cl O O O O O N 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 -0.030477 -0.298268 -0.526858 -0.508082 -0.470064 -0.231234 -0.206373 -0.117161 -0.448853 -0.021305 -0.596009 -0.001834 -0.139275 -0.156311 0.001717 0.392131 -0.395191 -0.059241 0.023503 -0.367888 0.065561 0.176055 -0.555358 0.278780 0.291700 0.284925 0.275996 0.240648 0.216094 0.342518 0.429370 0.409496 0.302093 0.259694 0.412713 0.385746 0.303312 0.315786 0.341702 0.380243 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl O O O O O N N N N N C C C C C C C C C C C C -0.030477 -0.298268 -0.097488 -0.098587 -0.084318 -0.231234 -0.206373 -0.117161 -0.036140 -0.021305 0.125936 0.276946 0.152424 0.128614 0.277713 0.392131 0.061551 0.283277 0.023503 0.193899 0.065561 0.176055 0.063741 1.00000 -3.60072571e+00 5.62749380e-02 -5.43292238e-01 2.35710454e+02 2.95343981e+00 2.14321480e+02 -1.76046844e+01 1.38987583e+01 1.18170455e+02 -2.9860 -0.0014 -0.0010 0.0007 4.9021 6.7204 18.1350 25.5216 36.9141 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.7755 25.4736 36.8986 48.4467 51.8553 71.8408 87.4733 110.3201 129.0998 150.5118 165.5644 188.4211 194.0838 208.7965 220.4385 252.7519 257.9169 277.3127 301.7426 323.3369 337.9233 357.7349 365.6287 383.6995 407.2246 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