Gaussian 09 GINC-KIMIK2068 CBGUSER 000043929 EM64L-G09RevD.01 11-May-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 252.18339999999984 0 1 AuxInfo=1/0/N:10,11,20,6,7,18,13,14,8,9,15,19,12,16,5,17,4,3,2,1/E:(1,2)(4,5)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,16.3,17.1,19.1/rA:40OO1NN1C3CCC3C3CCC3C3C3C3C3C3CC2CHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s5;s5;s6;s7;;s8s12;s9s12;s12;s15;s1s2s16;s1;s4s16;s18;s6;s6;s7;s7;s8;s9;s10;s10;s10;s11;s11;s11;s13;s14;s15;s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26123.inp" -scrdir="/scratch/" chk=000043929.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 000043929 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 3 3 3 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 14 15 15 16 16 18 18 18 20 20 20 17 18 17 5 6 7 19 8 9 10 21 22 11 23 24 13 25 14 26 27 28 29 30 31 32 13 14 15 33 34 16 35 17 19 20 36 37 38 39 40 1.3623 1.4317 1.223 1.4103 1.4494 1.4495 1.1605 1.3951 1.3949 1.5192 1.096 1.0981 1.5193 1.0958 1.0982 1.3949 1.0841 1.3949 1.0841 1.0955 1.0934 1.0947 1.0955 1.0935 1.0947 1.3865 1.3867 1.4709 1.0869 1.087 1.3464 1.088 1.494 1.4274 1.5137 1.0956 1.0957 1.0936 1.0951 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 5 5 6 3 3 8 3 3 3 10 10 21 3 3 3 11 11 23 5 5 13 5 5 14 6 6 6 27 27 28 7 7 7 30 30 31 13 13 14 8 8 12 9 9 12 12 12 16 15 15 17 1 1 2 1 1 1 20 20 36 18 18 18 38 38 39 1 3 3 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 18 6 7 7 8 9 9 10 21 22 21 22 22 11 23 24 23 24 24 13 25 25 14 26 26 27 28 29 28 29 29 30 31 32 31 32 32 14 15 15 12 33 33 12 34 34 16 35 35 17 19 19 2 16 16 20 36 37 36 37 37 38 39 40 39 40 40 115.6833 120.425 120.4184 119.1534 119.9972 120.0055 119.9973 111.1815 112.6183 109.4637 111.6406 107.6351 103.9187 111.1865 112.6694 109.4072 111.6548 107.6474 103.8862 119.9989 123.6871 116.3139 119.9959 123.6884 116.3157 110.7625 112.7165 110.0882 107.423 107.8601 107.8103 110.7924 112.6295 110.0954 107.4527 107.8753 107.8192 121.1864 119.4067 119.407 119.408 119.3364 121.2556 119.4135 119.3436 121.2429 125.5796 113.2677 121.1515 116.6063 122.4722 120.9132 125.7516 109.5753 124.673 109.0103 109.4507 109.4469 109.7556 109.7536 109.4093 110.963 110.6013 110.5959 108.8534 108.8603 106.8526 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A68 A69 4 4 19 19 16 16 3 3 -1 -2 180.1377 estimate D2E/DX2|estimate D2E/DX2 180.0269 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 18 18 17 17 17 6 6 7 7 5 5 5 7 7 7 5 5 5 6 6 6 3 3 9 9 3 3 8 8 3 3 3 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 5 5 25 25 5 5 26 26 14 14 15 15 13 13 15 15 13 13 14 14 12 12 35 35 15 15 19 19 1 1 1 36 36 36 37 37 37 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 17 17 18 18 18 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 20 2 16 20 36 37 8 9 8 9 10 21 22 10 21 22 11 23 24 11 23 24 13 25 13 25 14 26 14 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 12 33 12 33 12 34 12 34 8 33 8 33 9 34 9 34 16 35 16 35 17 19 17 19 1 2 1 2 38 39 40 38 39 40 38 39 40 0.0004 -179.9205 179.9965 -59.9495 59.9473 0.0094 179.9889 179.356 -0.6644 -81.422 44.7283 159.7918 99.2231 -134.6266 -19.5631 -81.4071 44.8063 159.8243 97.9478 -135.8387 -20.8207 -179.9985 -0.0877 0.022 179.9327 -179.9952 0.0006 -0.0157 179.9801 -58.5608 61.8279 -177.7628 174.75 -64.8612 55.5481 61.3174 -178.2938 -57.8845 -58.4175 61.9708 -177.6618 174.8104 -64.8013 55.5662 61.4023 -178.2094 -57.8419 -0.0211 -179.9858 -179.9382 0.0971 0.0085 179.976 -179.9876 -0.0201 0.0141 179.9781 -179.991 -0.027 -0.0078 -179.9747 179.9973 0.0305 -88.8305 91.5654 91.1645 -88.4397 179.8395 0.8761 -0.5854 -179.5489 -179.0607 1.0174 -0.0799 179.9981 179.9961 -59.0927 59.0797 60.1304 -178.9583 -60.7859 -60.1442 60.7671 178.9394 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 203 240 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= 12880 NPrTT= 65460 LenC2= 10470 LenP2D= 33045. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 5.57D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00343 0.00498 0.00511 0.00585 0.00841 0.00942 0.01046 0.01175 0.01272 0.01603 0.01902 0.01928 0.01985 0.02110 0.02147 0.02162 0.02187 0.02195 0.02207 0.02219 0.02267 0.02671 0.02917 0.04173 0.04430 0.05160 0.05388 0.05459 0.05500 0.05610 0.05615 0.05673 0.05688 0.05706 0.05761 0.05816 0.08075 0.09343 0.09702 0.09715 0.10741 0.12961 0.13005 0.13563 0.14480 0.15773 0.15897 0.15971 0.15998 0.16000 0.16000 0.16000 0.16006 0.16011 0.16049 0.16066 0.16110 0.16144 0.20709 0.21787 0.21845 0.22025 0.22513 0.22670 0.23214 0.24106 0.24722 0.24951 0.25010 0.25022 0.25378 0.26798 0.27304 0.29058 0.30458 0.30718 0.32281 0.33371 0.33642 0.33886 0.33987 0.34097 0.34154 0.34167 0.34180 0.34220 0.34235 0.34237 0.34277 0.34292 0.34407 0.34417 0.34484 0.34876 0.35049 0.35157 0.35508 0.35701 0.38003 0.38242 0.38342 0.40842 0.41124 0.42312 0.43306 0.45526 0.46475 0.47334 0.48303 0.49922 0.52692 0.58592 0.91211 1.21431 RFO step: Lambda=-5.50798948D-07. 1 2 3 0.00250070 0.00000276 0.00000000 0.00000126 0.00000020 0.00000020 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 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 2.63490 2.82220 2.37989 2.62753 2.79827 2.79694 2.26530 2.71940 2.71686 2.92206 2.08764 2.08986 2.92215 2.08799 2.08976 2.63906 2.06588 2.63966 2.06576 2.08815 2.08537 2.08901 2.08798 2.08563 2.08912 2.70816 2.70695 2.73176 2.06565 2.07353 2.63107 2.08046 2.81619 2.70561 2.88171 2.08898 2.08881 2.08903 2.08477 2.08480 2.02446 2.12769 2.12655 2.02894 2.11941 2.12197 2.04181 1.97937 1.91129 1.87629 1.92740 1.91223 1.85228 1.97909 1.91104 1.87648 1.92846 1.91133 1.85246 2.12279 2.09816 2.06214 2.10780 2.10333 2.07195 1.93583 1.94066 1.92614 1.88254 1.88619 1.89071 1.93431 1.94151 1.92697 1.88173 1.88635 1.89118 2.03446 2.19485 2.05387 2.12191 2.06671 2.09454 2.13758 2.07464 2.07093 2.30074 2.01618 1.96626 2.04287 2.17436 2.06596 2.15161 1.94478 2.18680 1.86094 1.89012 1.89089 1.96602 1.96698 1.88620 1.91610 1.93513 1.93517 1.89356 1.89345 1.88934 3.13066 3.14271 -0.00074 -3.14055 3.12204 -1.04125 1.00057 0.08373 -3.05791 -3.05900 0.08254 -1.51508 0.64643 2.65148 1.62759 -2.49408 -0.48903 -1.51489 0.64762 2.65286 1.62563 -2.49505 -0.48981 -3.13740 0.01963 0.00424 -3.12191 -3.14009 0.01768 0.00145 -3.12396 -1.03548 1.05930 -3.12528 3.09500 -1.09341 1.00521 1.06083 -3.12758 -1.02896 -1.03287 1.06044 -3.12243 3.09734 -1.09254 1.00777 1.06287 -3.12701 -1.02669 -0.00590 -3.13922 3.12056 -0.01276 -0.00568 -3.13808 3.12002 -0.01238 0.00172 3.13490 -3.13880 -0.00561 0.00406 3.13648 -3.13852 -0.00610 -0.00366 3.13700 3.13903 -0.00350 3.14139 -0.00058 0.00072 -3.14126 3.13443 -0.00534 -0.00680 3.13661 3.13866 -1.05250 1.04674 1.06773 -3.12342 -1.02418 -1.07211 1.01992 3.11916 -0.00007 0.00004 -0.00007 0.00012 -0.00002 -0.00005 0.00006 0.00000 -0.00005 -0.00004 0.00000 0.00000 -0.00004 0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00002 -0.00005 -0.00004 0.00000 0.00012 0.00001 0.00004 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00008 -0.00001 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0.00023 0.00074 0.00076 0.00248 0.00012 0.00184 0.00150 0.00089 -0.00019 -0.00080 0.00040 -0.00052 0.00097 0.00005 0.00004 0.00006 -0.00002 0.00031 0.00034 0.00026 -0.00022 -0.00019 -0.00027 2.63476 2.82225 2.37985 2.62774 2.79825 2.79684 2.26534 2.71937 2.71673 2.92195 2.08770 2.08984 2.92201 2.08808 2.08975 2.63907 2.06584 2.63971 2.06574 2.08815 2.08537 2.08902 2.08798 2.08564 2.08916 2.70828 2.70703 2.73149 2.06561 2.07353 2.63124 2.08049 2.81637 2.70551 2.88166 2.08894 2.08877 2.08900 2.08479 2.08481 2.02430 2.12751 2.12634 2.02934 2.11938 2.12196 2.04185 1.97931 1.91140 1.87625 1.92757 1.91220 1.85212 1.97913 1.91118 1.87651 1.92850 1.91128 1.85223 2.12286 2.09821 2.06202 2.10774 2.10346 2.07188 1.93575 1.94073 1.92629 1.88254 1.88617 1.89059 1.93439 1.94157 1.92706 1.88171 1.88627 1.89104 2.03439 2.19543 2.05336 2.12185 2.06672 2.09458 2.13766 2.07468 2.07082 2.30155 2.01555 1.96609 2.04277 2.17435 2.06607 2.15154 1.94464 2.18700 1.86069 1.89000 1.89080 1.96607 1.96701 1.88655 1.91609 1.93516 1.93521 1.89357 1.89348 1.88924 3.13001 3.14199 -0.00034 -3.14105 3.12222 -1.04121 1.00091 0.08164 -3.05985 -3.06114 0.08056 -1.51318 0.64859 2.65349 1.62953 -2.49189 -0.48698 -1.51278 0.64992 2.65498 1.62769 -2.49279 -0.48773 -3.13704 0.01969 0.00445 -3.12201 -3.14041 0.01703 0.00128 -3.12447 -1.03627 1.05850 -3.12608 3.09399 -1.09442 1.00418 1.05994 -3.12848 -1.02988 -1.03359 1.05979 -3.12316 3.09637 -1.09344 1.00679 1.06218 -3.12762 -1.02739 -0.00623 -3.13942 3.12053 -0.01266 -0.00542 -3.13833 3.12061 -0.01230 0.00210 3.13516 -3.13904 -0.00599 0.00371 3.13663 -3.13829 -0.00536 -0.00290 3.13948 3.13914 -0.00166 -3.14030 0.00030 0.00053 3.14113 3.13483 -0.00586 -0.00583 3.13666 3.13869 -1.05244 1.04672 1.06804 -3.12309 -1.02393 -1.07233 1.01972 3.11888 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000256 0.000038 0.009385 0.002500 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.117543e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 3 3 3 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 14 15 15 16 16 18 18 18 20 20 20 17 18 17 5 6 7 19 8 9 10 21 22 11 23 24 13 25 14 26 27 28 29 30 31 32 13 14 15 33 34 16 35 17 19 20 36 37 38 39 40 1.3943 1.4934 1.2594 1.3904 1.4808 1.4801 1.1987 1.439 1.4377 1.5463 1.1047 1.1059 1.5463 1.1049 1.1059 1.3965 1.0932 1.3969 1.0932 1.105 1.1035 1.1055 1.1049 1.1037 1.1055 1.4331 1.4325 1.4456 1.0931 1.0973 1.3923 1.1009 1.4903 1.4317 1.5249 1.1054 1.1054 1.1055 1.1032 1.1032 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 17 5 5 6 3 3 8 3 3 3 10 10 21 3 3 3 11 11 23 5 5 13 5 5 14 6 6 6 27 27 28 7 7 7 30 30 31 13 13 14 8 8 12 9 9 12 12 12 16 15 15 17 1 1 2 1 1 1 20 20 36 18 18 18 38 38 39 1 3 3 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 18 6 7 7 8 9 9 10 21 22 21 22 22 11 23 24 23 24 24 13 25 25 14 26 26 27 28 29 28 29 29 30 31 32 31 32 32 14 15 15 12 33 33 12 34 34 16 35 35 17 19 19 2 16 16 20 36 37 36 37 37 38 39 40 39 40 40 115.9932 121.9079 121.8426 116.2495 121.4331 121.5799 116.987 113.4094 109.5088 107.5033 110.4321 109.563 106.1276 113.3933 109.4946 107.5146 110.4925 109.511 106.138 121.627 120.2156 118.1517 120.7678 120.5116 118.7143 110.9148 111.1914 110.3597 107.8615 108.0706 108.3299 110.828 111.2404 110.4071 107.815 108.08 108.3568 116.5663 125.7557 117.6781 121.5762 118.4136 120.0085 122.4745 118.8682 118.6553 131.8229 115.5184 112.6586 117.0479 124.5815 118.3706 123.2783 111.4275 125.2942 106.6241 108.2959 108.3401 112.6445 112.6995 108.0713 109.7843 110.875 110.8769 108.4931 108.4869 108.2513 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A68 4 19 16 3 -1 179.3736 -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 18 18 17 17 17 6 6 7 7 5 5 5 7 7 7 5 5 5 6 6 6 3 3 9 9 3 3 8 8 3 3 3 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 5 5 25 25 5 5 26 26 14 14 15 15 13 13 15 15 13 13 14 14 12 12 35 35 15 15 19 19 1 1 1 36 36 36 37 37 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 17 17 18 18 18 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 2 16 20 36 37 8 9 8 9 10 21 22 10 21 22 11 23 24 11 23 24 13 25 13 25 14 26 14 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 12 33 12 33 12 34 12 34 8 33 8 33 9 34 9 34 16 35 16 35 17 19 17 19 1 2 1 2 38 39 40 38 39 40 38 39 -0.0423 -179.9405 178.8796 -59.6594 57.3286 4.7973 -175.2055 -175.2679 4.7292 -86.8079 37.038 151.9188 93.2539 -142.9002 -28.0194 -86.7967 37.1058 151.9977 93.1415 -142.956 -28.0641 -179.7597 1.1247 0.243 -178.8725 -179.9139 1.0128 0.0833 -178.9899 -59.3286 60.6932 -179.0651 177.3306 -62.6476 57.594 60.7814 -179.1969 -58.9552 -59.179 60.7587 -178.9022 177.4644 -62.598 57.7412 60.8981 -179.1643 -58.8251 -0.3382 -179.8641 178.795 -0.7309 -0.3256 -179.7988 178.764 -0.7091 0.0983 179.6167 -179.8397 -0.3214 0.2329 179.7071 -179.8239 -0.3497 -0.2096 179.7369 179.8529 -0.2006 -180.0113 -0.0334 0.041 180.0189 179.5896 -0.3061 -0.3898 179.7145 179.8318 -60.3038 59.9739 61.1766 -178.959 -58.6813 -61.4276 58.4368 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 252.18339999999984 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1.1796 -0.8042 3.0195 -81.4293 -127.8973 -117.6853 -1.5380 0.6488 11.6463 27.5746 -18.8933 -8.6814 -1.5380 0.6488 11.6463 -82.7837 14.6644 -8.2546 12.2027 -30.3835 20.2575 9.4383 5.3527 -5.6127 -11.1483 -9110.4673 -1139.3683 -663.0264 31.8878 -47.4742 -15.6207 9.5156 11.2555 3.7224 -2095.1152 -1910.9277 -305.6332 101.7302 -3.0940 -5.6934 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.18339999999984 AuxInfo=1/0/N:10,11,20,6,7,18,13,14,8,9,15,19,12,16,5,17,4,3,2,1/E:(1,2)(4,5)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,16.3,17.1,19.1/rA:40OO1NN1C3CCC3C3CCC3C3C3C3C3C3CC2CHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s5;s5;s6;s7;;s8s12;s9s12;s12;s15;s1s2s16;s1;s4s16;s18;s6;s6;s7;s7;s8;s9;s10;s10;s10;s11;s11;s11;s13;s14;s15;s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.336077 0.000000 9.161903 8.539622 0.000000 3.414019 4.820342 7.177852 0.000000 7.792689 7.156531 1.390431 5.999198 0.000000 9.828533 9.509801 1.480781 7.404885 2.510482 0.000000 10.195294 9.294229 1.480075 8.499161 2.509066 2.514359 0.000000 6.906556 6.677056 2.468011 4.710304 1.439043 2.925564 3.834363 0.000000 7.407467 6.372547 2.468606 6.261621 1.437702 3.835393 2.926180 2.452657 0.000000 10.175792 10.005688 2.530440 7.591135 3.351027 1.546290 3.398610 3.493293 4.657262 0.000000 10.710357 9.688627 2.529661 9.182059 3.349239 3.397255 1.546336 4.655673 3.494175 4.613857 0.000000 4.969290 4.288332 4.291992 3.991803 2.901572 5.224558 5.229825 2.469821 2.480284 5.805788 5.811416 0.000000 5.510908 5.365285 3.746006 3.543225 2.475645 4.321287 4.983743 1.396528 2.825281 4.800463 5.702631 1.433098 0.000000 6.118913 4.978132 3.739511 5.423742 2.464317 4.973659 4.322383 2.806496 1.396851 5.692537 4.803973 1.432455 2.437601 0.000000 3.656877 2.858918 5.734706 3.603477 4.344483 6.653600 6.619475 3.825918 3.766911 7.180894 7.130114 1.445584 2.562138 2.462796 0.000000 2.383962 2.444521 6.790172 2.630450 5.414613 7.524610 7.812153 4.604292 5.050471 7.945376 8.358244 2.590842 3.213866 3.815231 1.392301 0.000000 1.394332 1.259382 8.153504 3.591644 6.765143 8.966756 9.077742 6.058682 6.217518 9.396157 9.555762 3.871246 4.679784 4.876829 2.458953 1.490265 0.000000 1.493446 2.755141 10.548950 4.832736 9.167313 11.274902 11.516408 8.351070 8.666424 11.632681 11.984831 6.294118 6.954821 7.324445 4.903611 3.765108 2.449447 0.000000 2.680260 3.692319 6.887266 1.198744 5.595604 7.350867 8.094680 4.481571 5.596235 7.650213 8.724864 3.170514 3.141357 4.580226 2.500249 1.431746 2.509686 4.171651 0.000000 2.420519 4.244523 11.527603 5.103920 10.172168 12.110414 12.599316 9.208000 9.827024 12.394017 13.107135 7.381017 7.824459 8.536839 6.076110 4.790530 3.717987 1.524937 4.780492 0.000000 9.358920 9.229743 2.122673 6.771088 2.682461 1.104731 3.364968 2.640626 4.067299 2.191830 3.983902 5.020136 3.955740 5.011832 6.390738 7.127963 8.591841 10.823232 6.818104 11.575485 0.000000 10.815930 10.424278 2.097807 8.419330 3.346072 1.105905 2.548261 3.939126 4.521629 2.181567 3.094259 6.148014 5.322242 5.760340 7.583280 8.500742 9.926339 12.252308 8.361502 13.106324 1.766972 0.000000 9.954876 8.881629 2.122019 8.544584 2.680742 3.365344 1.104918 4.066696 2.641243 3.985815 2.192782 5.029922 5.025858 3.961561 6.336740 7.596644 8.773398 11.215845 8.026671 12.369423 4.209972 3.576637 0.000000 11.087335 10.267598 2.097305 9.213090 3.345354 2.548372 1.105854 4.520887 3.939932 3.096242 2.180899 6.152404 5.768522 5.322783 7.560264 8.707689 10.008232 12.433644 8.897305 13.476466 3.576413 2.319034 1.767202 0.000000 7.456204 7.502433 2.725141 4.832709 2.202133 2.583737 4.199299 1.093216 3.454280 2.948547 5.069182 3.444272 2.141503 3.899300 4.700088 5.274647 6.761417 8.935454 4.872692 9.653157 2.074453 3.623574 4.616925 4.676624 0.000000 8.266188 7.008994 2.731734 7.329045 2.204054 4.206460 2.591277 3.456337 1.093156 5.076333 2.956872 3.455221 3.917992 2.147889 4.610597 5.955773 7.009944 9.451978 6.615442 10.683137 4.623191 4.684210 2.080243 3.630782 4.380742 0.000000 10.818578 10.483568 2.806630 8.412396 3.773728 2.198169 3.214037 4.207250 4.886927 1.105002 4.552106 6.320674 5.486327 6.013796 7.698714 8.559017 9.966345 12.244337 8.384816 13.073274 3.111930 2.538149 3.654740 2.643194 3.858807 5.110280 0.000000 9.336879 9.273059 2.820488 6.737225 3.185255 2.200556 3.894672 3.003769 4.455570 1.103530 5.207115 5.207598 4.149606 5.282696 6.503868 7.172575 8.613481 10.789277 6.821209 11.512987 2.566017 3.106488 4.270666 3.798627 2.439362 5.044577 1.785170 0.000000 10.834240 10.838761 3.476126 8.028593 4.310411 2.191453 4.315353 4.266108 5.673974 1.105458 5.378514 6.671975 5.541501 6.674614 8.018066 8.675702 10.148980 12.311143 8.233022 12.976053 2.522351 2.518255 5.003834 3.894799 3.507918 6.117857 1.789100 1.790839 0.000000 11.140641 10.285437 2.803435 9.378358 3.769655 3.209454 2.197042 4.881958 4.205962 4.548832 1.104912 6.319861 6.017026 5.484015 7.663575 8.805070 10.059195 12.455022 9.033619 13.502326 3.649312 2.638412 3.111860 2.536784 5.099576 3.865878 4.620456 5.278331 5.122963 0.000000 9.995422 8.881128 2.821090 8.708947 3.184509 3.894562 2.201320 4.455346 3.005636 5.208167 1.103668 5.215447 5.295781 4.155458 6.440241 7.689702 8.811761 11.219874 8.161714 12.378879 4.269905 3.797639 2.567540 3.106546 5.039974 2.447642 5.282812 5.638634 6.022819 1.784681 0.000000 11.575239 10.407385 3.475779 10.195054 4.309660 4.313703 2.192140 5.673473 4.268875 5.378695 1.105515 6.681944 6.687618 5.550633 7.954021 9.234352 10.370362 12.805543 9.687200 13.982065 5.001531 3.891729 2.525088 2.517390 6.111109 3.517484 5.126491 6.022532 6.129389 1.789180 1.791301 0.000000 5.041423 5.363652 4.610706 2.567742 3.452173 4.929121 5.940052 2.144271 3.918152 5.255194 6.674237 2.194435 1.093096 3.439417 2.833562 2.981944 4.464069 6.528716 2.441124 7.221376 4.404855 5.952466 6.042908 6.651326 2.432477 5.010986 6.044816 4.503394 5.842384 6.891994 6.294593 7.690200 0.000000 6.145342 4.621899 4.618674 6.047067 3.451108 5.943359 4.948879 3.903748 2.152941 6.676563 5.278515 2.182515 3.434558 1.097263 2.649192 4.034151 4.801533 7.190276 5.064380 8.519193 6.039445 6.658588 4.429733 5.972277 4.996556 2.451833 6.903385 6.290904 7.689237 6.061661 4.527262 5.873610 4.354146 0.000000 3.885643 2.383694 6.237764 4.588129 4.875821 7.313870 6.921249 4.630880 3.996459 7.897508 7.332131 2.161710 3.500436 2.599835 1.100930 2.081240 2.513453 4.883715 3.424733 6.226919 7.147613 8.185502 6.510830 7.907480 5.593543 4.634106 8.314589 7.272958 8.801282 7.968204 6.563289 8.049421 3.908002 2.306610 0.000000 2.118703 2.711350 10.750126 5.397486 9.366929 11.550006 11.643808 8.635297 8.777769 11.832870 12.181471 6.489767 7.254274 7.417684 5.081753 4.085241 2.711737 1.105441 4.657511 2.201245 11.192940 12.545153 11.245238 12.544981 9.272879 9.507457 12.362162 10.960332 12.563467 12.733553 11.437579 12.948601 6.913008 7.192425 4.923760 0.000000 2.119209 2.679844 10.733565 5.411095 9.350294 11.523396 11.637251 8.626762 8.753426 12.014722 11.969344 6.472157 7.245998 7.392470 5.062145 4.075205 2.695525 1.105353 4.661853 2.201856 11.059073 12.449924 11.344655 12.606538 9.273532 9.475183 12.629019 11.238082 12.719282 12.436107 11.132181 12.762961 6.914125 7.159197 4.895248 1.789377 0.000000 3.393973 4.887687 12.551824 6.209212 11.185629 13.173956 13.585652 10.262721 10.773286 13.466634 14.067445 8.356683 8.872980 9.452423 7.007274 5.777211 4.580990 2.165339 5.864812 1.105469 12.651851 14.165318 13.320142 14.479136 10.735588 11.589829 14.126715 12.583611 14.064425 14.487611 13.310128 14.916844 8.303113 9.352271 7.046073 2.550287 2.552646 0.000000 2.673819 4.657185 11.465863 4.867817 10.135876 11.968119 12.592066 9.111321 9.879378 12.319501 13.029730 7.425957 7.753847 8.635721 6.197141 4.878844 3.989922 2.177484 4.686311 1.103212 11.347494 12.934116 12.454785 13.473754 9.491710 10.769544 13.069227 11.478656 12.843156 13.342082 12.291899 13.945224 7.085654 8.696215 6.452882 3.114329 2.549338 1.792431 0.000000 2.671099 4.674218 11.477877 4.848638 10.147817 11.989998 12.594836 9.115768 9.897916 12.138531 13.221558 7.438202 7.758021 8.654477 6.210383 4.884246 3.998793 2.177520 4.678294 1.103227 11.474096 13.022035 12.361263 13.412833 9.487239 10.795087 12.808027 11.203249 12.685044 13.616254 12.565943 14.112158 7.080782 8.721157 6.472312 2.550100 3.114720 1.792373 1.787887 0.000000 0.9374854 0.1109680 0.1011885 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= 226 227 227 227 227 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 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= 12880 NPrTT= 65460 LenC2= 10281 LenP2D= 32329. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 4.61D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 226 226 226 226 226 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -880.022283433780 -880.158036078835 -0.135752645055 -880.234901185670 -0.076865106835 -879.615522616666 0.619378569004 -880.380941796769 -0.765419180103 -880.429496141944 -0.048554345175 -880.434572897895 -0.005076755951 -880.434999384655 -0.000426486760 -880.435061334673 -0.000061950018 -880.435069086758 -0.000007752084 -880.435183170914 -0.000114084157 -880.435184927348 -0.000001756434 -880.435183603394 0.000001323955 -880.435185374889 -0.000001771496 -880.435185440964 -0.000000066075 -880.435185441632 -0.000000000668 -880.435185441714 -0.000000000083 -880.435185441746 -0.000000000032 -880.435185442 18 8.773462413430e+02 -4.931571100142e+03 1.733479696113e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194310 IEndB= 194310 NGot= 402653184 MDV= 402533355 LenX= 402533355 LenY= 402475314 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.04678183e+00 4.64074945e-01 -3.16411068e-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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008568885 -0.014740903 0.010068710 -0.013682415 0.034589617 -0.023644902 -0.018011831 0.003479180 -0.002603395 0.012469533 -0.062838598 0.043351697 0.045671041 -0.008554133 0.005864055 0.009423794 -0.001347280 0.000749526 0.009666973 -0.002349369 0.001963017 -0.014895663 0.014323344 0.015791360 -0.014659821 -0.007868516 -0.020225779 0.004952100 0.010659812 0.004611506 0.001447594 -0.011681887 -0.003918144 -0.030084688 0.000901687 -0.000218092 0.010793501 0.004467571 0.011398884 0.010886199 -0.007186369 -0.009603431 0.021284080 0.009886097 -0.007954210 -0.011985653 0.002079174 0.000478640 0.023674433 -0.027358400 0.017985272 -0.031595517 0.002322596 -0.001337307 -0.012631233 0.055346292 -0.038721518 0.005287152 -0.006746097 0.004569855 -0.007450903 0.000245114 0.004019004 0.003976390 -0.005725168 -0.001632344 -0.005974436 0.002278172 -0.005714007 0.005309952 0.004073243 0.002745709 0.006928347 0.000075512 0.002755266 0.006752949 -0.003013480 -0.000801698 0.003525135 -0.000169954 -0.004919192 -0.006013010 0.002734332 -0.000927662 0.004548022 0.004659927 0.005777188 0.001984723 -0.000823335 0.005583909 -0.006512553 -0.000584483 -0.000432917 0.003850310 -0.006298511 -0.004686302 -0.003983651 0.002508788 0.003010821 -0.003946162 -0.001755647 -0.003495273 -0.012676568 0.004931802 -0.003514754 -0.000125174 0.008083123 -0.001321267 -0.000160117 0.004106192 -0.007033691 -0.005974530 0.002122396 -0.001397308 -0.000364764 -0.005570720 -0.002904001 -0.000272425 0.000738883 0.006282776 0.062838598 0.014012705 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -880.477350850838 -880.477429095100 -0.000078244262 -880.477425698169 0.000003396931 -880.477430193109 -0.000004494940 -880.477592330117 -0.000162137008 -880.477593838790 -0.000001508673 -880.477591776215 0.000002062576 -880.477594382927 -0.000002606713 -880.477594500645 -0.000000117718 -880.477594504155 -0.000000003509 -880.477594504329 -0.000000000175 -880.477594504358 -0.000000000029 -880.477594504354 0.000000000005 -880.477594504 13 8.759901901048e+02 -4.864440894894e+03 1.700694277305e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194310 IEndB= 194310 NGot= 402653184 MDV= 402533355 LenX= 402533355 LenY= 402475314 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 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 -18.795322 -18.747192 -14.045046 -13.998631 -10.020993 -9.968834 -9.955045 -9.954114 -9.948430 -9.939287 -9.936610 -9.930619 -9.920411 -9.919664 -9.914597 -9.914259 -9.913355 -9.907237 -9.905712 -9.886485 -0.996157 -0.917862 -0.890363 -0.821573 -0.787636 -0.746142 -0.721166 -0.710843 -0.691616 -0.687093 -0.663917 -0.614847 -0.600285 -0.579319 -0.563934 -0.551400 -0.527024 -0.516607 -0.494953 -0.477735 -0.463735 -0.435505 -0.426957 -0.426817 -0.420225 -0.409351 -0.399060 -0.390597 -0.388936 -0.380071 -0.373974 -0.370477 -0.363132 -0.354176 -0.348390 -0.346412 -0.344786 -0.342599 -0.333841 -0.327158 -0.325159 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0.733868 0.753646 0.777127 0.790321 0.821781 0.822558 0.859874 0.863277 0.864820 0.867565 0.876694 0.883629 0.920796 0.931471 0.949091 0.954701 0.971731 0.993128 0.998588 1.011315 1.017069 1.035568 1.046110 1.067248 1.072776 1.073561 1.076772 1.081983 1.087938 1.092337 1.100707 1.114195 1.129531 1.134103 1.141612 1.147464 1.174675 1.204662 1.228729 1.234131 1.273733 1.320237 1.358967 1.400005 1.413855 1.451081 1.483159 1.548275 1.670937 1.765382 22.274332 22.457605 22.496129 22.500449 22.512101 22.543986 22.563706 22.594201 22.601222 22.625056 22.626875 22.631934 22.685133 22.751062 22.765980 22.790217 31.516936 31.538976 41.522907 41.565535 29.115527 29.117300 22.046627 22.047885 15.956135 15.956965 15.958925 15.958944 15.959723 15.953945 15.947326 15.953694 15.954129 15.954221 15.953589 15.954009 15.953878 15.957099 15.957092 15.956565 2.476042 2.800853 1.811266 2.182916 1.533530 1.648515 1.402058 1.586801 1.539268 1.605243 1.588325 1.571216 1.374431 1.599399 1.484821 1.547188 1.469863 1.583970 1.217021 1.519325 1.242424 1.453414 1.127321 1.132612 1.206282 1.219184 1.371278 1.902076 1.324456 1.208789 1.234252 1.292126 1.417231 1.290179 1.398172 1.051134 1.180696 1.258004 1.439138 1.176073 1.139328 1.174964 1.420894 1.366267 2.034279 1.984403 1.286016 1.604448 2.216295 1.139932 1.512009 2.423965 1.611829 1.665959 1.372630 2.119345 1.690369 1.890592 1.258740 2.127231 1.157941 1.561800 0.920318 1.333857 1.753446 1.172505 1.300895 1.383083 1.358345 1.236821 1.695717 1.474794 1.106069 1.218081 0.995001 1.097521 1.112484 1.344910 1.305182 1.117981 1.116086 1.387403 1.392003 1.387225 1.565369 1.498579 1.190916 1.664473 1.603975 1.405178 1.276664 1.331909 1.410245 1.472993 1.478534 1.443114 1.185911 1.566375 1.577559 1.314896 1.299629 1.465620 1.616935 1.481997 1.531715 1.406683 1.728561 1.836141 1.815118 1.802989 1.879794 1.577383 1.511009 1.917211 1.797955 1.958881 1.839699 1.775291 1.999916 2.035241 2.251457 2.458037 1.875823 1.623300 1.766054 2.067897 1.531716 2.288226 2.219965 1.787174 1.847596 2.007915 2.304495 2.023825 1.841319 2.046372 2.508650 2.063059 1.777437 2.373636 2.485657 2.111618 2.226990 2.741981 1.981700 2.194186 1.946047 2.353953 2.370774 2.452140 2.670479 2.249149 2.389686 2.589446 2.373083 2.346289 2.865405 3.165418 2.816252 3.186949 3.517894 2.879100 2.885916 2.934325 2.895514 3.008017 2.976129 2.940767 2.757953 2.724308 2.949711 2.913668 2.973053 2.778093 2.471026 2.564893 2.777711 2.741217 2.648318 2.596714 2.637450 2.800228 2.849371 2.921748 2.800799 2.789507 3.004853 2.669683 3.118520 2.653941 2.666401 2.778238 2.907503 3.847535 2.857572 2.853206 3.057249 4.123361 5.045249 5.389249 57.413687 57.409276 57.406707 57.405249 57.409051 57.405882 57.406281 57.390673 57.386864 57.383028 57.383395 57.403967 57.396675 57.402046 57.397796 57.381743 80.058750 80.070072 105.849309 105.840427 8.759901901048D+02 PT7882.700S 2017-05-11T16:19:46.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.230333 -0.219561 -0.144908 0.002593 0.493047 -0.425691 -0.426356 -0.364918 -0.365846 -0.678984 -0.676625 0.359318 -0.429034 -0.428037 -0.354603 0.160214 0.179235 -0.239076 -0.200418 -0.679864 0.228136 0.225790 0.224943 0.224622 0.244152 0.243958 0.221852 0.246869 0.213757 0.222698 0.250226 0.212494 0.244202 0.243814 0.284585 0.227728 0.227761 0.214452 0.233928 0.233882 0.00000 -9.96883 -9.95504 -9.95411 -9.94843 -9.93929 -9.93661 -9.93062 -9.92041 -9.91966 -9.91460 -9.91426 -9.91335 -9.90724 -9.90571 -9.88648 -0.99616 -0.91786 -0.89036 -0.82157 -0.78764 -0.74614 -0.72117 -0.71084 -0.69162 -0.68709 -0.66392 -0.61485 -0.60029 -0.57932 -0.56393 -0.55140 -0.52702 -0.51661 -0.49495 -0.47774 -0.46374 -0.43550 -0.42696 -0.42682 -0.42022 -0.40935 -0.39906 -0.39060 -0.38894 -0.38007 -0.37397 -0.37048 -0.36313 -0.35418 -0.34839 -0.34641 -0.34479 -0.34260 -0.33384 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0.88363 0.92080 0.93147 0.94909 0.95470 0.97173 0.99313 0.99859 1.01132 1.01707 1.03557 1.04611 1.06725 1.07278 1.07356 1.07677 1.08198 1.08794 1.09234 1.10071 1.11419 1.12953 1.13410 1.14161 1.14746 1.17467 1.20466 1.22873 1.23413 1.27373 1.32024 1.35897 1.40000 1.41386 1.45108 1.48316 1.54827 1.67094 1.76538 22.27433 22.45760 22.49613 22.50045 22.51210 22.54399 22.56371 22.59420 22.60122 22.62506 22.62687 22.63193 22.68513 22.75106 22.76598 22.79022 31.51694 31.53898 41.52291 41.56554 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 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 -18.79532 -18.74719 -14.04505 -13.99863 -10.02099 -9.96883 -9.95504 -9.95411 -9.94843 -9.93929 -9.93661 -9.93062 -9.92041 -9.91966 -9.91460 -9.91426 -9.91335 -9.90724 -9.90571 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0.72619 0.68195 0.92636 0.86096 0.92044 0.22654 0.11539 0.21151 1.17429 0.81396 0.75086 0.40843 0.90354 0.81573 0.90779 -0.12575 0.19219 -0.34891 1.17439 0.81387 0.75325 0.59559 0.93611 0.73673 0.93245 0.08337 0.21989 0.10698 1.17442 0.81392 0.75351 0.58362 0.93021 0.74267 0.92541 0.12925 0.23842 0.15267 1.17445 0.81380 0.75892 0.61120 0.92626 0.70533 0.94988 -0.00728 0.21776 0.19343 1.17422 0.81399 0.74108 0.43754 0.90951 0.87834 0.86091 -0.04113 0.23377 -0.09934 1.17459 0.81383 0.80048 0.23773 0.87033 0.74744 0.83678 0.06605 0.17422 0.09000 1.17444 0.81421 0.75095 0.59971 0.68295 0.97550 0.91527 0.02582 0.19185 0.09555 1.17459 0.81350 0.78453 0.34803 0.78083 0.79754 0.94519 0.22942 0.20580 0.13703 1.17422 0.81436 0.72613 0.68326 0.89769 0.93617 0.88693 0.16823 0.23366 0.15060 0.51558 0.25161 0.51603 0.25763 0.51572 0.25460 0.51596 0.25663 0.51733 0.24744 0.51757 0.24971 0.50982 0.27225 0.51013 0.24685 0.50844 0.26980 0.50976 0.27040 0.51026 0.24873 0.50852 0.27083 0.51231 0.22933 0.51551 0.25136 0.50828 0.22700 0.51310 0.25990 0.51291 0.25951 0.50757 0.28564 0.50837 0.25799 0.50834 0.25764 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 O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.265761 -0.270325 -0.147302 -0.055668 0.454045 -0.399736 -0.397706 -0.385419 -0.384079 -0.656836 -0.657958 0.507849 -0.352632 -0.444108 -0.343726 0.091113 0.188550 -0.226244 -0.216444 -0.671252 0.232802 0.226342 0.229677 0.227405 0.235228 0.232721 0.217934 0.243018 0.221763 0.219839 0.241008 0.220657 0.258366 0.233133 0.264717 0.227002 0.227575 0.206793 0.233639 0.234020 0.00000 2.94319876e+00 -2.08673796e-01 -7.23645044e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.4809 -0.5304 -1.8393 7.7219 -75.5390 -121.9120 -127.0937 -0.5624 2.4057 -0.8312 32.6426 -13.7304 -18.9121 -0.5624 2.4057 -0.8312 18.3327 18.4935 -47.2824 -9.8219 3.5829 2.9905 70.1964 -1.8546 -6.7143 17.6140 -9710.0935 -463.9796 -1385.2250 83.9198 94.5592 135.2906 -213.1040 197.1270 -221.0672 -2067.6169 -2273.8779 -298.3293 -82.5740 56.4591 47.3689 0 -880.4775945 5.022E-9 4.536E-5 24.2689393,-10.2082516,-14.0606877,-0.4181176,1.7885986,-0.6179923 C01[X(C16H20N2O2)] 2.9431988 -0.2086738 -0.723645 @ 0.000087247 0.000026104 0.000024542 -0.000018178 0.000043051 0.000062454 0.000190709 -0.000036499 0.000016661 0.000015317 -0.000022397 0.000067418 -0.000107898 0.000006784 -0.000055934 -0.000049036 0.000065961 -0.000005714 -0.000077467 -0.000062448 0.000041494 -0.000017482 -0.000006146 -0.000024899 0.000035973 0.000003752 0.000045176 0.000004437 -0.000050266 -0.000018123 -0.000001321 0.000054368 0.000024416 -0.000125391 0.000009994 0.000013391 0.000057688 -0.000048287 0.000054028 -0.000006159 -0.000023332 -0.000025954 0.000171327 0.000113717 0.000013332 -0.000073430 0.000011965 0.000040928 -0.000071491 -0.000110958 -0.000062216 -0.000089852 -0.000021241 -0.000115424 -0.000066520 0.000043639 -0.000074313 0.000015833 0.000002740 0.000007231 0.000021028 -0.000024510 0.000006088 0.000005849 0.000009432 -0.000007798 0.000026583 0.000020209 -0.000018671 0.000001710 -0.000000365 -0.000004668 -0.000009336 0.000015907 -0.000016909 -0.000015991 0.000017282 -0.000005205 0.000007373 0.000002162 0.000010043 -0.000000800 0.000007527 -0.000000533 -0.000013296 0.000004612 -0.000000582 0.000010315 -0.000009708 -0.000014323 -0.000006327 0.000003413 0.000002891 -0.000003570 -0.000008727 -0.000004760 0.000034140 0.000001555 -0.000026944 -0.000010080 0.000013744 0.000002938 0.000022431 -0.000058890 -0.000004041 0.000021336 0.000010880 0.000026160 0.000021513 -0.000002034 0.000029682 0.000006121 0.000000270 0.000004140 0.000002709 0.000000760 -0.000003476 0.000003986 -0.000004020 -0.000002524 252.18339999999984 AuxInfo=1/0/N:10,11,20,6,7,18,13,14,8,9,15,19,12,16,5,17,4,3,2,1/E:(1,2)(4,5)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,16.3,17.1,19.1/rA:40OO1NN1C3CCC3C3CCC3C3C3C3C3C3CC2CHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s5;s5;s6;s7;;s8s12;s9s12;s12;s15;s1s2s16;s1;s4s16;s18;s6;s6;s7;s7;s8;s9;s10;s10;s10;s11;s11;s11;s13;s14;s15;s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000043929 EM64L-G09RevD.01 11-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C16H20N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.18339999999984 0 1 AuxInfo=1/0/N:10,11,20,6,7,18,13,14,8,9,15,19,12,16,5,17,4,3,2,1/E:(1,2)(4,5)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,16.3,17.1,19.1/rA:40OO1NN1C3CCC3C3CCC3C3C3C3C3C3CC2CHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s5;s5;s6;s7;;s8s12;s9s12;s12;s15;s1s2s16;s1;s4s16;s18;s6;s6;s7;s7;s8;s9;s10;s10;s10;s11;s11;s11;s13;s14;s15;s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8187.inp" -scrdir="/scratch/" chk=000043929-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 000043929 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000241 0.000059 0.118469 0.027329 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.105067e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1407.2788071885 240 560 240 73 73 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 0 252.18339999999984 AuxInfo=1/0/N:10,11,20,6,7,18,13,14,8,9,15,19,12,16,5,17,4,3,2,1/E:(1,2)(4,5)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,16.3,17.1,19.1/rA:40OO1NN1C3CCC3C3CCC3C3C3C3C3C3CC2CHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s5;s5;s6;s7;;s8s12;s9s12;s12;s15;s1s2s16;s1;s4s16;s18;s6;s6;s7;s7;s8;s9;s10;s10;s10;s11;s11;s11;s13;s14;s15;s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.336077 0.000000 9.161903 8.539622 0.000000 3.414020 4.820342 7.177852 0.000000 7.792690 7.156532 1.390431 5.999198 0.000000 9.828533 9.509802 1.480782 7.404885 2.510483 0.000000 10.195294 9.294229 1.480075 8.499161 2.509065 2.514359 0.000000 6.906557 6.677056 2.468011 4.710304 1.439042 2.925564 3.834362 0.000000 7.407467 6.372547 2.468606 6.261621 1.437702 3.835393 2.926180 2.452657 0.000000 10.175793 10.005688 2.530440 7.591135 3.351028 1.546290 3.398610 3.493293 4.657262 0.000000 10.710358 9.688628 2.529661 9.182059 3.349238 3.397255 1.546335 4.655673 3.494175 4.613857 0.000000 4.969290 4.288333 4.291992 3.991802 2.901573 5.224558 5.229825 2.469820 2.480284 5.805788 5.811416 0.000000 5.510908 5.365285 3.746006 3.543225 2.475645 4.321287 4.983743 1.396528 2.825281 4.800464 5.702631 1.433097 0.000000 6.118913 4.978132 3.739512 5.423741 2.464318 4.973659 4.322384 2.806496 1.396851 5.692537 4.803974 1.432455 2.437600 0.000000 3.656877 2.858918 5.734706 3.603477 4.344483 6.653601 6.619475 3.825918 3.766911 7.180895 7.130115 1.445584 2.562138 2.462796 0.000000 2.383963 2.444522 6.790172 2.630450 5.414613 7.524610 7.812153 4.604291 5.050470 7.945376 8.358244 2.590841 3.213866 3.815230 1.392301 0.000000 1.394331 1.259383 8.153504 3.591644 6.765144 8.966756 9.077742 6.058681 6.217518 9.396157 9.555762 3.871246 4.679784 4.876828 2.458953 1.490265 0.000000 1.493447 2.755141 10.548950 4.832737 9.167314 11.274902 11.516409 8.351071 8.666424 11.632682 11.984832 6.294119 6.954822 7.324446 4.903611 3.765109 2.449448 0.000000 2.680260 3.692319 6.887266 1.198744 5.595604 7.350867 8.094679 4.481571 5.596235 7.650213 8.724864 3.170514 3.141357 4.580225 2.500249 1.431746 2.509686 4.171651 0.000000 2.420519 4.244523 11.527603 5.103921 10.172169 12.110414 12.599316 9.208000 9.827024 12.394018 13.107136 7.381017 7.824459 8.536839 6.076110 4.790530 3.717987 1.524937 4.780492 0.000000 9.358921 9.229744 2.122673 6.771087 2.682461 1.104731 3.364968 2.640626 4.067299 2.191831 3.983902 5.020136 3.955740 5.011832 6.390739 7.127962 8.591841 10.823233 6.818104 11.575486 0.000000 10.815931 10.424279 2.097807 8.419330 3.346072 1.105905 2.548261 3.939126 4.521629 2.181567 3.094259 6.148014 5.322242 5.760341 7.583281 8.500742 9.926339 12.252308 8.361502 13.106324 1.766973 0.000000 9.954876 8.881629 2.122018 8.544583 2.680742 3.365344 1.104918 4.066695 2.641242 3.985814 2.192781 5.029921 5.025858 3.961561 6.336740 7.596643 8.773397 11.215845 8.026671 12.369423 4.209971 3.576637 0.000000 11.087335 10.267598 2.097305 9.213090 3.345353 2.548372 1.105854 4.520887 3.939932 3.096242 2.180898 6.152404 5.768522 5.322783 7.560264 8.707689 10.008232 12.433645 8.897305 13.476466 3.576413 2.319034 1.767202 0.000000 7.456204 7.502433 2.725141 4.832709 2.202134 2.583737 4.199299 1.093217 3.454281 2.948547 5.069182 3.444272 2.141503 3.899300 4.700089 5.274646 6.761417 8.935455 4.872692 9.653157 2.074453 3.623575 4.616925 4.676625 0.000000 8.266189 7.008995 2.731733 7.329045 2.204054 4.206460 2.591276 3.456336 1.093156 5.076334 2.956872 3.455222 3.917992 2.147889 4.610598 5.955773 7.009945 9.451979 6.615442 10.683138 4.623191 4.684210 2.080242 3.630782 4.380742 0.000000 10.818578 10.483568 2.806630 8.412396 3.773728 2.198169 3.214037 4.207250 4.886927 1.105001 4.552105 6.320673 5.486327 6.013796 7.698714 8.559016 9.966345 12.244337 8.384816 13.073274 3.111930 2.538149 3.654740 2.643194 3.858807 5.110280 0.000000 9.336880 9.273059 2.820488 6.737225 3.185255 2.200556 3.894671 3.003770 4.455570 1.103529 5.207115 5.207598 4.149607 5.282696 6.503869 7.172575 8.613481 10.789277 6.821209 11.512988 2.566017 3.106488 4.270666 3.798627 2.439363 5.044577 1.785169 0.000000 10.834241 10.838761 3.476126 8.028593 4.310411 2.191453 4.315353 4.266109 5.673974 1.105458 5.378513 6.671975 5.541502 6.674614 8.018067 8.675702 10.148980 12.311143 8.233022 12.976053 2.522351 2.518255 5.003833 3.894799 3.507918 6.117857 1.789100 1.790839 0.000000 11.140641 10.285437 2.803435 9.378358 3.769655 3.209454 2.197042 4.881958 4.205962 4.548832 1.104912 6.319861 6.017025 5.484015 7.663575 8.805070 10.059194 12.455022 9.033618 13.502326 3.649312 2.638412 3.111860 2.536784 5.099576 3.865878 4.620457 5.278331 5.122963 0.000000 9.995422 8.881128 2.821090 8.708947 3.184509 3.894562 2.201320 4.455346 3.005635 5.208168 1.103669 5.215447 5.295780 4.155458 6.440241 7.689701 8.811760 11.219875 8.161714 12.378879 4.269905 3.797639 2.567539 3.106546 5.039975 2.447641 5.282812 5.638634 6.022820 1.784681 0.000000 11.575240 10.407386 3.475779 10.195054 4.309660 4.313704 2.192141 5.673473 4.268875 5.378696 1.105515 6.681945 6.687618 5.550633 7.954022 9.234352 10.370363 12.805544 9.687200 13.982066 5.001532 3.891729 2.525088 2.517389 6.111109 3.517484 5.126492 6.022532 6.129389 1.789181 1.791302 0.000000 5.041423 5.363652 4.610706 2.567742 3.452173 4.929120 5.940052 2.144271 3.918152 5.255194 6.674237 2.194434 1.093096 3.439417 2.833562 2.981943 4.464069 6.528717 2.441124 7.221377 4.404855 5.952466 6.042907 6.651326 2.432477 5.010986 6.044815 4.503394 5.842384 6.891994 6.294593 7.690200 0.000000 6.145342 4.621899 4.618675 6.047067 3.451109 5.943360 4.948880 3.903748 2.152941 6.676564 5.278516 2.182516 3.434558 1.097263 2.649192 4.034150 4.801533 7.190276 5.064380 8.519193 6.039446 6.658588 4.429733 5.972277 4.996557 2.451834 6.903385 6.290905 7.689238 6.061662 4.527263 5.873611 4.354146 0.000000 3.885644 2.383694 6.237764 4.588130 4.875822 7.313871 6.921249 4.630880 3.996459 7.897509 7.332131 2.161710 3.500436 2.599834 1.100930 2.081241 2.513454 4.883716 3.424734 6.226920 7.147613 8.185503 6.510829 7.907480 5.593544 4.634106 8.314589 7.272958 8.801282 7.968204 6.563289 8.049421 3.908003 2.306609 0.000000 2.118703 2.711350 10.750126 5.397486 9.366929 11.550005 11.643807 8.635297 8.777768 11.832870 12.181471 6.489766 7.254273 7.417684 5.081753 4.085241 2.711736 1.105440 4.657510 2.201246 11.192940 12.545153 11.245237 12.544981 9.272879 9.507457 12.362161 10.960331 12.563467 12.733553 11.437579 12.948601 6.913008 7.192424 4.923760 0.000000 2.119209 2.679844 10.733566 5.411095 9.350295 11.523397 11.637251 8.626762 8.753426 12.014723 11.969345 6.472158 7.245998 7.392470 5.062145 4.075206 2.695525 1.105353 4.661854 2.201856 11.059074 12.449925 11.344655 12.606539 9.273532 9.475184 12.629019 11.238082 12.719283 12.436107 11.132181 12.762962 6.914125 7.159197 4.895248 1.789377 0.000000 3.393973 4.887687 12.551824 6.209212 11.185629 13.173956 13.585652 10.262721 10.773286 13.466634 14.067445 8.356683 8.872980 9.452423 7.007274 5.777211 4.580990 2.165339 5.864813 1.105469 12.651851 14.165319 13.320142 14.479136 10.735588 11.589829 14.126714 12.583611 14.064425 14.487610 13.310127 14.916845 8.303114 9.352271 7.046073 2.550287 2.552645 0.000000 2.673819 4.657185 11.465863 4.867817 10.135877 11.968119 12.592066 9.111322 9.879379 12.319502 13.029731 7.425958 7.753848 8.635722 6.197141 4.878844 3.989922 2.177485 4.686312 1.103212 11.347495 12.934117 12.454785 13.473754 9.491710 10.769545 13.069228 11.478656 12.843157 13.342082 12.291899 13.945225 7.085655 8.696215 6.452883 3.114330 2.549338 1.792431 0.000000 2.671099 4.674218 11.477877 4.848639 10.147818 11.989998 12.594836 9.115768 9.897916 12.138532 13.221559 7.438202 7.758021 8.654477 6.210383 4.884246 3.998793 2.177521 4.678295 1.103227 11.474096 13.022035 12.361263 13.412833 9.487239 10.795088 12.808027 11.203250 12.685045 13.616254 12.565944 14.112158 7.080783 8.721156 6.472313 2.550100 3.114720 1.792373 1.787887 0.000000 C16H20N2O2 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 0 252.18339999999984 AuxInfo=1/0/N:10,11,20,6,7,18,13,14,8,9,15,19,12,16,5,17,4,3,2,1/E:(1,2)(4,5)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,16.3,17.1,19.1/rA:40OO1NN1C3CCC3C3CCC3C3C3C3C3C3CC2CHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s5;s5;s6;s7;;s8s12;s9s12;s12;s15;s1s2s16;s1;s4s16;s18;s6;s6;s7;s7;s8;s9;s10;s10;s10;s11;s11;s11;s13;s14;s15;s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9374854 0.1109680 0.1011885 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= 12880 NPrTT= 65460 LenC2= 10281 LenP2D= 32329. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 4.61D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 226 226 226 226 226 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -880.100009095090 -880.218500280727 -0.118491185636 -880.262994423589 -0.044494142863 -879.767198860443 0.495795563146 -880.440667805228 -0.673468944785 -880.467035300240 -0.026367495012 -880.476204018629 -0.009168718389 -880.477406619028 -0.001202600399 -880.477464345402 -0.000057726375 -880.477473500802 -0.000009155400 -880.477475893673 -0.000002392871 -880.477576866250 -0.000100972577 -880.477579497715 -0.000002631465 -880.477578960073 0.000000537641 -880.477579577934 -0.000000617861 -880.477579597290 -0.000000019355 -880.477579597699 -0.000000000409 -880.477579597776 -0.000000000078 -880.477579597781 -0.000000000005 -880.477579597776 0.000000000005 -880.477579598 20 8.759902859619e+02 -4.864441033897e+03 1.700694361149e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 194710 IEndB= 194710 NGot= 402653184 MDV= 402532955 LenX= 402532955 LenY= 402474914 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= 402652540 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= 670000000 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= 1.22D-14 1.00D-09 XBig12= 2.07D+03 4.31D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 6.09D+02 4.86D+00. 120 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 2.34D+00 1.27D-01. 120 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 1.09D-03 3.77D-03. 72 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 1.42D-07 4.64D-05. 9 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 1.31D-11 3.50D-07. 2 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 3.48D-15 5.90D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 563 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 251.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 448.648 -6.103 195.977 -0.854 10.083 109.635 880.658 -17.426 417.856 -3.637 43.047 173.994 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3631S 2017-05-11T16:35:02.000+02:00 -18.79532 -18.74719 -14.04504 -13.99863 -10.02099 -9.96882 -9.95505 -9.95411 -9.94843 -9.93929 -9.93661 -9.93062 -9.92041 -9.91966 -9.91459 -9.91426 -9.91335 -9.90724 -9.90571 -9.88648 -0.99616 -0.91786 -0.89036 -0.82157 -0.78763 -0.74614 -0.72117 -0.71084 -0.69162 -0.68709 -0.66392 -0.61485 -0.60029 -0.57932 -0.56393 -0.55140 -0.52702 -0.51661 -0.49495 -0.47773 -0.46374 -0.43550 -0.42696 -0.42682 -0.42022 -0.40935 -0.39906 -0.39060 -0.38894 -0.38007 -0.37397 -0.37048 -0.36313 -0.35418 -0.34839 -0.34641 -0.34479 -0.34260 -0.33384 -0.32716 -0.32516 -0.31945 -0.30662 -0.30404 -0.29456 -0.28714 -0.28527 -0.27872 -0.24586 -0.23883 -0.23219 -0.21945 -0.18004 -0.10038 -0.04699 -0.02109 -0.00607 -0.00306 0.05804 0.06408 0.06584 0.07198 0.08316 0.08956 0.09456 0.09710 0.10421 0.10642 0.11234 0.11484 0.11733 0.12194 0.13067 0.13948 0.14351 0.14647 0.15324 0.16621 0.16717 0.16894 0.17214 0.17559 0.18005 0.18418 0.18556 0.18599 0.19669 0.20611 0.21336 0.22150 0.22618 0.23490 0.23896 0.24675 0.24846 0.25061 0.25952 0.26411 0.27030 0.27394 0.27779 0.27962 0.28960 0.29293 0.29795 0.30775 0.31344 0.31882 0.32275 0.32737 0.32886 0.34785 0.35588 0.36375 0.36608 0.37050 0.37643 0.37970 0.38602 0.38856 0.39422 0.40085 0.40730 0.41813 0.42538 0.43217 0.43845 0.44650 0.44995 0.45899 0.46589 0.47258 0.47620 0.48230 0.49259 0.50046 0.53337 0.53781 0.54456 0.57032 0.57849 0.59519 0.60756 0.61971 0.62978 0.63494 0.66672 0.66902 0.70946 0.71864 0.73387 0.75366 0.77713 0.79033 0.82179 0.82257 0.85987 0.86328 0.86482 0.86756 0.87669 0.88363 0.92080 0.93148 0.94910 0.95471 0.97173 0.99314 0.99859 1.01132 1.01708 1.03559 1.04613 1.06726 1.07278 1.07356 1.07677 1.08199 1.08794 1.09235 1.10071 1.11420 1.12954 1.13411 1.14161 1.14747 1.17470 1.20467 1.22872 1.23413 1.27373 1.32022 1.35896 1.39999 1.41386 1.45108 1.48314 1.54828 1.67094 1.76538 22.27434 22.45761 22.49613 22.50045 22.51210 22.54399 22.56371 22.59420 22.60122 22.62506 22.62688 22.63194 22.68514 22.75107 22.76598 22.79022 31.51694 31.53898 41.52291 41.56553 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 O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.265752 -0.270310 -0.147319 -0.055658 0.454117 -0.399633 -0.397746 -0.385415 -0.384100 -0.656854 -0.658067 0.507856 -0.352680 -0.444070 -0.343738 0.091133 0.188510 -0.226242 -0.216450 -0.671246 0.232746 0.226333 0.229672 0.227415 0.235220 0.232745 0.217944 0.243009 0.221771 0.219870 0.241032 0.220683 0.258370 0.233121 0.264710 0.227013 0.227571 0.206789 0.233640 0.234011 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 N N C C C C C C C C C C C C C C C C -0.265752 -0.270310 -0.147319 -0.055658 0.454117 0.059446 0.059340 -0.150195 -0.151354 0.025870 0.023518 0.507856 -0.094310 -0.210950 -0.079028 0.091133 0.188510 0.228342 -0.216450 0.003195 0.00000 2.96512201e+00 -6.53100630e-01 -1.10318355e-01 4.48648120e+02 -6.10255979e+00 1.95976968e+02 -8.53645287e-01 1.00832005e+01 1.09635246e+02 -10.0139 -3.7907 -1.5747 -0.0005 0.0003 0.0009 24.0014 30.7451 41.1451 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 23.9156 30.6508 41.1395 52.0585 65.3776 68.7886 89.2934 98.2177 108.1435 118.8207 123.3254 161.7740 186.0177 188.7074 211.6868 214.5013 243.9743 257.5033 287.4905 309.5282 321.0812 351.7341 375.7615 407.2981 413.7112 435.6752 436.5715 508.9954 512.9563 532.1141 548.7960 589.7283 626.4811 674.8491 722.8757 738.5651 745.6961 778.8019 787.4209 789.4300 798.6216 805.9936 809.6410 828.3886 881.8530 894.4345 924.9906 950.0760 974.4658 989.4261 990.9454 1013.9487 1022.6970 1066.5563 1073.6621 1076.4749 1094.5741 1113.1631 1135.5494 1140.0321 1162.8772 1189.6913 1199.6742 1223.6174 1248.0873 1269.4280 1276.1350 1285.6191 1330.6541 1339.9974 1347.7731 1355.1854 1361.8265 1387.5331 1389.2529 1392.1662 1402.3023 1411.7621 1460.5928 1462.4387 1467.4193 1469.2382 1473.1935 1478.4064 1482.8071 1486.2320 1494.3730 1505.8737 1526.2371 1538.0974 1572.7137 1613.6079 1632.4314 2154.0525 2986.4585 2986.8204 2996.6108 2998.3445 3003.5848 3007.0533 3047.2518 3052.5806 3065.6658 3083.5365 3083.6775 3093.0927 3094.2547 3094.2821 3095.9206 3109.6132 3123.4537 3157.9745 3166.8630 3180.9374 3.8825 4.8400 3.1772 4.1952 3.0054 3.2814 3.4301 4.6517 3.2737 2.9678 5.8985 3.3055 3.7265 4.8470 1.2085 1.1631 1.3517 3.0115 5.0968 3.0437 3.6452 3.6664 3.7962 3.0481 4.6578 4.1806 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