Gaussian 09 GINC-KIMIK2034 CBGUSER 000244836 EM64L-G09RevD.01 23-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 280.1488999999998 0 1 AuxInfo=1/0/N:20,21,18,19,15,16,17,13,11,9,10,12,14,7,8,6,5,3,1,2,4/CRV:1.3,2.3,3.3,4.3,6.3,7.3,13.3,15.2/rA:39OOOOOONN2CCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s3s9;s4s10;s5s11;s7s8s12;s6s13;s7;s8s16;s16;s17;s18;s19s20;s9;s10;s11;s12;s13;s15;s15;s7;s1;s2;s3;s4;s5;s18;s19;s6;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18692.inp" -scrdir="/scratch/" chk=000244836.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000244836 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 16 16 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 15 15 16 16 17 18 18 19 19 20 20 21 9 30 10 31 11 32 12 33 13 34 15 37 14 16 29 14 17 10 11 22 12 23 13 24 14 25 15 26 27 28 17 18 19 20 35 21 36 21 38 39 1.4243 0.9926 1.425 1.0061 1.4363 1.0002 1.4389 0.9946 1.4322 0.9918 1.4279 0.9946 1.4072 1.4061 1.0081 1.3546 1.4086 1.5444 1.5447 1.12 1.5515 1.1184 1.5462 1.1194 1.5005 1.1214 1.5374 1.119 1.1097 1.1041 1.4402 1.4078 1.4106 1.383 1.0858 1.3821 1.0886 1.4229 1.0904 1.0902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 11 12 13 15 14 14 16 14 1 1 1 10 10 11 2 2 2 9 9 12 3 3 3 9 9 13 4 4 4 10 10 14 5 5 5 11 11 15 7 7 8 6 6 6 13 13 27 7 7 17 8 8 16 16 16 20 17 17 21 18 18 21 19 19 20 1 2 3 4 5 6 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 30 31 32 33 34 37 16 29 29 17 10 11 22 11 22 22 9 12 23 12 23 23 9 13 24 13 24 24 10 14 25 14 25 25 11 15 26 15 26 26 8 12 12 13 27 28 27 28 28 17 18 18 16 19 19 20 35 35 21 36 36 21 38 38 20 39 39 109.8908 110.6505 110.2448 108.9428 109.7804 110.5462 106.5856 125.5655 127.8124 105.6103 108.9627 110.8665 102.9577 112.8947 110.9207 109.7921 110.886 107.2901 102.7398 114.0034 110.4211 110.8754 108.3819 110.056 104.8369 111.3514 111.0416 110.943 108.5239 105.4916 107.5012 113.3482 111.118 110.5183 106.5076 111.5093 103.0598 112.3769 111.2288 111.6621 112.4165 122.3322 125.2434 110.9635 103.2796 110.5303 110.5682 111.6668 109.5185 105.8472 132.482 121.6705 109.5393 130.5097 119.9509 116.8985 121.0326 122.0689 117.6979 120.0514 122.2504 121.9022 119.7982 118.2995 121.8799 119.8601 118.2599 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 37 37 37 16 16 29 29 14 14 29 29 17 17 14 14 1 1 1 11 11 11 22 22 22 1 1 1 10 10 10 22 22 22 2 2 2 9 9 9 23 23 23 3 3 3 9 9 9 24 24 24 4 4 10 10 25 25 5 5 5 11 11 11 26 26 26 7 7 18 18 7 7 17 17 8 8 16 16 16 16 35 35 17 17 36 36 18 18 38 38 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 14 14 14 14 16 16 16 16 14 14 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 10 11 22 9 12 23 9 13 24 10 14 25 11 15 26 13 27 28 8 12 8 12 17 18 17 18 7 12 16 19 2 12 23 2 12 23 2 12 23 3 13 24 3 13 24 3 13 24 4 14 25 4 14 25 4 14 25 5 15 26 5 15 26 5 15 26 7 8 7 8 7 8 6 27 28 6 27 28 6 27 28 8 19 8 19 20 35 20 35 21 36 21 36 21 38 21 38 20 39 20 39 19 39 19 39 -49.162 75.6731 -166.9687 51.6262 -73.4583 169.6056 130.9782 8.9897 -110.3737 41.4893 163.2651 -78.7804 -78.682 44.2457 164.1608 -78.4341 163.077 46.0149 -0.3427 178.6902 -178.2829 0.75 0.3108 -179.8897 178.1899 -2.0106 0.2182 -178.7813 -0.0111 179.8739 53.2922 174.5002 -59.9071 -70.3458 50.8621 176.4549 165.9473 -72.8448 52.748 -72.335 48.8573 173.0227 50.2453 171.4376 -64.397 174.5726 -64.2351 59.9303 -62.7572 -179.5939 55.2381 174.0581 57.2215 -67.9465 48.7056 -68.131 166.701 -34.5428 -156.9251 77.0471 -154.7522 82.8655 -43.1623 81.0267 -41.3556 -167.3833 -4.5914 174.3139 114.0107 -67.084 -120.4996 58.4057 -69.2808 44.7045 166.9172 50.2263 164.2117 -73.5756 176.0191 -69.9956 52.2172 -0.192 179.9089 179.9817 0.0826 -179.8022 0.2581 -0.0288 -179.9685 -179.9452 -0.1474 -0.0702 179.7275 -0.0337 -179.968 179.9053 -0.0289 0.0093 179.926 -179.7837 0.1329 0.045 -179.8729 179.9802 0.0623 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 222 234 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 67656 LenC2= 11652 LenP2D= 37279. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 6.27D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00178 0.00386 0.00645 0.00774 0.00825 0.00940 0.01111 0.01237 0.01317 0.01401 0.01536 0.01621 0.01734 0.01760 0.01795 0.01960 0.02024 0.02067 0.02110 0.02145 0.02161 0.02202 0.03165 0.03226 0.03985 0.04180 0.04431 0.04649 0.04819 0.04997 0.05308 0.05397 0.05736 0.06012 0.06225 0.07423 0.07541 0.07723 0.08067 0.08375 0.10278 0.11369 0.14106 0.14254 0.14838 0.15732 0.15992 0.15999 0.16000 0.16007 0.16080 0.16479 0.16553 0.16889 0.17388 0.17809 0.18252 0.18913 0.19575 0.19733 0.20648 0.22001 0.22483 0.23609 0.24471 0.24735 0.25117 0.25593 0.26187 0.27508 0.28108 0.28748 0.29773 0.31126 0.31555 0.31657 0.31715 0.31840 0.32356 0.32563 0.33192 0.33913 0.34568 0.34781 0.34860 0.35019 0.35260 0.35504 0.40050 0.40326 0.40808 0.40852 0.41603 0.41918 0.42216 0.43177 0.43360 0.44106 0.45154 0.46261 0.46714 0.47293 0.47309 0.47628 0.48132 0.48731 0.48960 0.49389 0.51890 0.71916 1.13846 RFO step: Lambda=-7.09232026D-07. 1 2 3 0.00149965 0.00000117 0.00000000 0.00000074 0.00000011 0.00000011 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 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 2.76284 1.87615 2.78746 1.90479 2.79944 1.88385 2.77529 1.88038 2.80595 1.88554 2.76702 1.94169 2.61767 2.65162 1.92952 2.55292 2.67914 2.92083 2.90666 2.08117 2.95015 2.08715 2.90586 2.09318 2.84307 2.09647 2.91593 2.08407 2.08527 2.09645 2.71368 2.66414 2.66953 2.66667 2.06832 2.66398 2.06814 2.69606 2.06980 2.06948 1.87442 1.86687 1.84774 1.84685 1.84005 1.91190 1.88682 2.12904 2.26493 1.83941 1.93642 1.95391 1.82603 1.94430 1.89516 1.90320 1.95169 1.85953 1.83556 2.00292 1.90582 1.90023 1.86435 1.92124 1.89239 2.01354 1.91107 1.85877 1.88269 1.85929 1.91472 2.01579 1.88648 1.90347 1.84917 1.91865 1.84951 1.95109 1.94096 1.94892 1.95670 2.10786 2.21859 1.92212 1.86240 1.95584 1.90072 1.92952 1.89104 1.82979 2.32199 2.13140 1.91203 2.26566 2.10546 2.03554 2.13257 2.11507 2.04873 2.10472 2.12973 2.12385 2.08028 2.07906 2.12139 2.08448 2.07731 -1.01608 1.16797 -3.05653 0.71195 -1.48936 2.77832 2.83377 0.63560 -1.39136 0.76354 2.93775 -1.28747 -1.47473 0.63624 2.74481 -1.44158 2.78120 0.71397 -0.00510 3.12696 -3.07924 0.05283 0.00694 -3.13107 3.07408 -0.06393 0.00085 -3.13048 0.00366 3.13525 1.02400 -3.13866 -1.00005 -1.16545 0.95508 3.09369 3.02157 -1.14109 0.99753 -1.05810 1.08343 -3.10386 1.12160 -3.02006 -0.92417 -3.07018 -0.92865 1.16724 -1.08180 3.12430 0.98737 3.03131 0.95422 -1.18271 0.88968 -1.18741 2.95885 -0.88895 -2.97880 1.11290 -2.99989 1.19344 -0.99804 1.15900 -0.93084 -3.12233 -0.21983 2.91070 1.87013 -1.28253 -2.28520 0.84533 -1.05383 0.98280 3.05854 0.99467 3.03129 -1.17615 -3.10142 -1.06480 1.01095 -0.00659 -3.13925 3.13191 -0.00075 3.13894 -0.00224 0.00144 -3.13974 -3.13105 0.00566 -0.00041 3.13629 -0.00101 3.14146 3.14017 -0.00054 0.00084 3.14048 -3.13579 0.00385 -0.00012 -3.13977 3.14060 0.00095 0.00006 -0.00001 0.00010 -0.00005 0.00003 -0.00007 -0.00004 -0.00002 0.00000 -0.00010 -0.00021 -0.00012 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00009 -0.00006 0.00002 0.00005 0.00001 0.00006 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00003 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00001 -0.00004 0.00004 0.00000 0.00001 0.00003 -0.00004 0.00000 0.00006 0.00000 -0.00002 -0.00012 0.00003 0.00006 -0.00006 0.00003 0.00001 -0.00001 0.00004 -0.00001 -0.00009 0.00007 0.00000 0.00002 0.00001 -0.00002 0.00000 -0.00006 0.00002 0.00007 -0.00002 -0.00001 -0.00004 0.00005 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00005 0.00005 0.00004 0.00000 0.00001 0.00000 -0.00004 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00005 -0.00006 -0.00001 -0.00003 0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00003 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00004 0.00002 0.00001 0.00012 0.00007 0.00007 0.00002 -0.00006 -0.00005 0.00000 0.00001 -0.00012 -0.00007 0.00008 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-0.00040 -0.00034 -0.00004 -0.00068 0.00003 0.00018 -0.00016 -0.00001 -0.00025 -0.00014 0.00000 0.00012 0.00019 0.00019 0.00000 0.00001 0.00001 0.00014 -0.00011 0.00003 0.00001 -0.00004 0.00000 -0.00005 -0.00001 0.00004 -0.00015 -0.00010 0.00010 -0.00002 0.00017 -0.00010 0.00008 -0.00008 -0.00003 -0.00002 -0.00008 -0.00018 -0.00040 0.00004 -0.00002 -0.00003 -0.00001 -0.00004 0.00001 -0.00016 0.00006 0.00000 0.00010 0.00001 0.00006 -0.00005 -0.00004 -0.00004 0.00004 0.00000 0.00004 0.00007 0.00000 -0.00001 -0.00004 0.00001 0.00002 0.00002 0.00002 0.00001 0.00000 -0.00001 0.00006 0.00022 0.00020 -0.00015 0.00044 0.00022 0.00003 0.00011 -0.00006 0.00002 0.00025 -0.00037 0.00008 -0.00015 -0.00001 0.00023 0.00018 -0.00018 0.00005 -0.00023 0.00000 0.00020 -0.00036 0.00009 -0.00007 -0.00003 0.00026 0.00012 0.00006 -0.00013 0.00003 0.00017 -0.00010 -0.00004 -0.00021 0.00032 -0.00001 0.00008 -0.00018 -0.00001 -0.00002 0.00006 -0.00006 0.00044 0.00006 0.00010 -0.00020 -0.00025 -0.00016 -0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00006 0.00005 0.00000 -0.00005 0.00005 -0.00002 -0.00002 0.00003 -0.00229 -0.00258 -0.00244 -0.00146 -0.00117 -0.00134 0.00007 0.00031 0.00015 -0.00036 -0.00019 -0.00029 0.00004 0.00020 0.00035 -0.00028 -0.00031 -0.00022 0.00292 0.00128 0.00180 0.00016 -0.00157 -0.00125 -0.00032 0.00000 -0.00293 -0.00117 0.00186 0.00140 0.00066 0.00039 0.00049 0.00107 0.00080 0.00090 0.00088 0.00061 0.00071 0.00083 0.00065 0.00098 0.00077 0.00058 0.00091 0.00081 0.00063 0.00096 0.00004 0.00005 0.00005 0.00010 0.00011 0.00011 0.00010 0.00011 0.00012 -0.00029 -0.00060 -0.00051 0.00014 -0.00017 -0.00007 -0.00026 -0.00057 -0.00047 0.00081 -0.00110 0.00090 -0.00100 0.00086 -0.00104 -0.00025 -0.00005 -0.00052 -0.00025 -0.00005 -0.00052 -0.00044 -0.00024 -0.00071 -0.00017 0.00024 -0.00045 -0.00004 -0.00033 -0.00020 0.00003 0.00016 0.00053 0.00038 0.00002 -0.00012 -0.00002 0.00017 -0.00015 0.00004 -0.00001 -0.00016 0.00014 -0.00001 0.00001 0.00016 -0.00018 -0.00003 2.76295 1.87613 2.78764 1.90469 2.79952 1.88377 2.77525 1.88036 2.80587 1.88535 2.76661 1.94173 2.61765 2.65160 1.92951 2.55289 2.67915 2.92068 2.90672 2.08117 2.95025 2.08717 2.90592 2.09313 2.84303 2.09643 2.91597 2.08407 2.08530 2.09652 2.71368 2.66413 2.66949 2.66668 2.06834 2.66400 2.06815 2.69606 2.06980 2.06947 1.87448 1.86709 1.84794 1.84671 1.84049 1.91212 1.88685 2.12915 2.26487 1.83943 1.93667 1.95354 1.82611 1.94415 1.89515 1.90343 1.95187 1.85935 1.83561 2.00269 1.90582 1.90043 1.86399 1.92132 1.89232 2.01350 1.91132 1.85889 1.88275 1.85916 1.91475 2.01596 1.88639 1.90343 1.84896 1.91898 1.84951 1.95117 1.94078 1.94891 1.95668 2.10792 2.21853 1.92255 1.86247 1.95594 1.90052 1.92927 1.89088 1.82979 2.32201 2.13139 1.91201 2.26566 2.10547 2.03555 2.13259 2.11505 2.04874 2.10466 2.12978 2.12385 2.08023 2.07911 2.12138 2.08446 2.07735 -1.01837 1.16540 -3.05898 0.71049 -1.49053 2.77698 2.83384 0.63590 -1.39121 0.76319 2.93756 -1.28777 -1.47469 0.63643 2.74516 -1.44187 2.78089 0.71376 -0.00218 3.12825 -3.07744 0.05299 0.00538 -3.13231 3.07376 -0.06393 -0.00208 -3.13165 0.00552 3.13665 1.02466 -3.13827 -0.99955 -1.16438 0.95587 3.09459 3.02246 -1.14048 0.99824 -1.05727 1.08408 -3.10288 1.12236 -3.01948 -0.92325 -3.06937 -0.92802 1.16820 -1.08176 3.12434 0.98742 3.03141 0.95432 -1.18260 0.88978 -1.18730 2.95897 -0.88924 -2.97940 1.11239 -2.99975 1.19328 -0.99811 1.15875 -0.93141 -3.12280 -0.21902 2.90960 1.87103 -1.28353 -2.28434 0.84429 -1.05408 0.98275 3.05802 0.99441 3.03125 -1.17666 -3.10187 -1.06504 1.01024 -0.00677 -3.13901 3.13146 -0.00079 3.13861 -0.00244 0.00147 -3.13958 -3.13052 0.00604 -0.00039 3.13616 -0.00103 -3.14155 3.14003 -0.00050 0.00083 3.14032 -3.13565 0.00384 -0.00011 -3.13961 3.14042 0.00092 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000213 0.000037 0.005887 0.001500 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.282260e-06 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 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 15 15 16 16 17 18 18 19 19 20 20 21 9 30 10 31 11 32 12 33 13 34 15 37 14 16 29 14 17 10 11 22 12 23 13 24 14 25 15 26 27 28 17 18 19 20 35 21 36 21 38 39 1.462 0.9928 1.4751 1.008 1.4814 0.9969 1.4686 0.9951 1.4848 0.9978 1.4642 1.0275 1.3852 1.4032 1.0211 1.3509 1.4177 1.5456 1.5381 1.1013 1.5612 1.1045 1.5377 1.1077 1.5045 1.1094 1.543 1.1028 1.1035 1.1094 1.436 1.4098 1.4127 1.4111 1.0945 1.4097 1.0944 1.4267 1.0953 1.0951 -DE/DX = 0.0001|-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 = -0.0001|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 10 11 12 13 15 14 14 16 14 1 1 1 10 10 11 2 2 2 9 9 12 3 3 3 9 9 13 4 4 4 10 10 14 5 5 5 11 11 15 7 7 8 6 6 6 13 13 27 7 7 17 8 8 16 16 16 20 17 17 21 18 18 21 19 19 20 1 2 3 4 5 6 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 30 31 32 33 34 37 16 29 29 17 10 11 22 11 22 22 9 12 23 12 23 23 9 13 24 13 24 24 10 14 25 14 25 25 11 15 26 15 26 26 8 12 12 13 27 28 27 28 28 17 18 18 16 19 19 20 35 35 21 36 36 21 38 38 20 39 39 107.3964 106.9639 105.8677 105.8167 105.4269 109.5437 108.107 121.9853 129.7709 105.3905 110.9487 111.9506 104.6239 111.4002 108.5845 109.0453 111.8237 106.5432 105.1696 114.7588 109.1955 108.8754 106.8193 110.0787 108.4259 115.3671 109.4961 106.4998 107.8701 106.5295 109.7053 115.4962 108.0876 109.0605 105.9494 109.9308 105.9694 111.7894 111.2089 111.6649 112.1105 120.7712 127.1157 110.1291 106.7079 112.0615 108.9034 110.5533 108.3486 104.8393 133.0403 122.1201 109.551 129.8126 120.634 116.628 122.1875 121.1844 117.3834 120.5913 122.0246 121.6875 119.1912 119.1213 121.5469 119.4317 119.0213 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 37 37 37 16 16 29 29 14 14 29 29 17 17 14 14 1 1 1 11 11 11 22 22 22 1 1 1 10 10 10 22 22 22 2 2 2 9 9 9 23 23 23 3 3 3 9 9 9 24 24 24 4 4 10 10 25 25 5 5 5 11 11 11 26 26 26 7 7 18 18 7 7 17 17 8 8 16 16 16 16 35 35 17 17 36 36 18 18 38 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 14 14 14 14 16 16 16 16 14 14 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 10 11 22 9 12 23 9 13 24 10 14 25 11 15 26 13 27 28 8 12 8 12 17 18 17 18 7 12 16 19 2 12 23 2 12 23 2 12 23 3 13 24 3 13 24 3 13 24 4 14 25 4 14 25 4 14 25 5 15 26 5 15 26 5 15 26 7 8 7 8 7 8 6 27 28 6 27 28 6 27 28 8 19 8 19 20 35 20 35 21 36 21 36 21 38 21 38 20 39 20 39 19 39 19 -58.2172 66.9199 -175.1264 40.7917 -85.334 159.1858 162.3629 36.4172 -79.7191 43.7478 168.3206 -73.7668 -84.4958 36.4536 157.2659 -82.5967 159.3511 40.9077 -0.2925 179.1618 -176.4273 3.0269 0.3979 -179.3969 176.1318 -3.6629 0.0485 -179.3635 0.2098 179.6365 58.6709 -179.8321 -57.2984 -66.7752 54.7218 177.2555 173.1234 -65.3796 57.1541 -60.6247 62.0758 -177.8383 64.2627 -173.0368 -52.9509 -175.9082 -53.2077 66.8782 -61.9823 179.009 56.5722 173.6812 54.6726 -67.7642 50.975 -68.0336 169.5295 -50.9332 -170.6726 63.7645 -171.8813 68.3793 -57.1836 66.406 -53.3335 -178.8964 -12.5953 166.7706 107.1505 -73.4835 -130.9323 48.4336 -60.38 56.3101 175.2415 56.9902 173.6802 -67.3884 -177.6985 -61.0085 57.9229 -0.3778 -179.866 179.445 -0.0431 179.848 -0.1282 0.0822 -179.8939 -179.3958 0.3241 -0.0237 179.6961 -0.0577 -180.0074 179.9188 -0.031 0.048 179.9361 -179.6676 0.2206 -0.0069 -179.8955 179.9429 -DE/DX = 0.0001|-DE/DX = 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 280.1488999999998 AuxInfo=1/0/N:20,21,18,19,15,16,17,13,11,9,10,12,14,7,8,6,5,3,1,2,4/CRV:1.3,2.3,3.3,4.3,6.3,7.3,13.3,15.2/rA:39OOOOOONN2CCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s3s9;s4s10;s5s11;s7s8s12;s6s13;s7;s8s16;s16;s17;s18;s19s20;s9;s10;s11;s12;s13;s15;s15;s7;s1;s2;s3;s4;s5;s18;s19;s6;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.787390 0.000000 2.967023 2.673573 0.000000 4.844868 2.815790 4.417779 0.000000 3.972478 5.073049 2.575922 6.665302 0.000000 4.699178 5.851855 4.041998 6.289883 2.986368 0.000000 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-0.01537 0.12230 1.17441 0.81398 0.74217 0.55922 0.81967 0.85406 0.88957 0.11994 0.04560 0.11461 1.17441 0.81403 0.77407 0.33085 0.85656 0.86036 0.82415 -0.09875 0.10595 0.18224 1.17437 0.81424 0.74454 0.61248 0.88038 0.91825 0.80868 0.18046 0.19915 0.08924 1.17432 0.81399 0.76031 0.29604 0.92286 0.83876 0.83792 -0.11677 0.03235 0.17052 1.17432 0.81391 0.76090 0.37793 0.83939 0.91704 0.84778 -0.00108 0.05096 0.18462 1.17431 0.81411 0.74774 0.52506 0.90529 0.91816 0.82468 0.07015 0.16125 0.22813 1.17434 0.81403 0.75128 0.54323 0.93362 0.90098 0.80246 0.03900 0.17508 0.22511 1.17438 0.81414 0.75518 0.51510 0.94303 0.88176 0.79442 0.14303 0.00461 0.18554 1.17437 0.81414 0.75436 0.51340 0.92187 0.89978 0.80125 0.00310 0.12576 0.21587 0.50900 0.21505 0.50891 0.21050 0.51192 0.21696 0.50711 0.22124 0.50603 0.21990 0.51103 0.24988 0.51637 0.26677 0.48454 0.17272 0.47885 0.17551 0.45557 0.16434 0.45845 0.15737 0.47154 0.14895 0.47835 0.15722 0.51810 0.23924 0.51535 0.23358 0.47172 0.14708 0.51783 0.25193 0.51784 0.25072 1.6984 -1.2591 -1.2870 2.4752 -111.6497 -126.5664 -127.1469 -2.0430 2.7067 5.8609 10.1380 -4.7787 -5.3592 -2.0430 2.7067 5.8609 99.8404 -77.0087 4.1934 38.7264 -29.7889 -25.2902 10.3904 -11.9943 -3.8754 15.9253 -5190.0490 -2225.9176 -958.6725 24.7133 415.1538 -121.7698 -303.4584 416.9653 -298.6683 -1249.3342 -1118.2482 -480.8425 -81.9371 163.2900 -64.5991 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.1488999999998 AuxInfo=1/0/N:20,21,18,19,15,16,17,13,11,9,10,12,14,7,8,6,5,3,1,2,4/CRV:1.3,2.3,3.3,4.3,6.3,7.3,13.3,15.2/rA:39OOOOOONN2CCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s3s9;s4s10;s5s11;s7s8s12;s6s13;s7;s8s16;s16;s17;s18;s19s20;s9;s10;s11;s12;s13;s15;s15;s7;s1;s2;s3;s4;s5;s18;s19;s6;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.939783 0.000000 2.877480 2.703393 0.000000 4.924069 2.830203 4.712794 0.000000 4.343021 5.264485 2.737522 6.621553 0.000000 4.783463 5.687477 4.234303 5.855553 2.908604 0.000000 5.513457 4.748266 5.891040 2.655236 6.895335 5.024351 0.000000 4.628076 4.644299 4.655522 3.686424 4.913681 2.758006 2.269935 0.000000 1.462033 2.501984 2.424679 3.859345 3.831849 3.723917 4.286765 3.255779 0.000000 2.478392 1.475061 2.951984 2.449722 4.954897 4.689490 3.565886 3.351596 1.545639 0.000000 2.486896 3.070769 1.481401 4.433654 2.413328 2.939822 4.937259 3.398191 1.538139 2.547510 0.000000 3.893011 2.434007 3.598790 1.468619 5.239072 4.441028 2.512911 2.557626 2.616735 1.561152 3.055636 0.000000 3.087260 4.528835 2.474514 5.888413 1.484843 2.465779 5.968075 4.057098 2.599430 3.948872 1.537715 4.456897 0.000000 4.484233 3.820165 4.564188 2.382766 5.533960 3.904198 1.385213 1.350949 3.125211 2.592818 3.582502 1.504486 4.650697 0.000000 3.867193 5.463504 3.844829 6.228154 2.479476 1.464242 5.621364 3.491437 3.191698 4.519091 2.550896 4.765811 1.543044 4.453858 0.000000 6.243392 5.957021 6.729136 4.040244 7.243400 4.903668 1.403178 2.331254 5.024510 4.652788 5.571670 3.689288 6.315129 2.257410 5.625973 0.000000 5.745815 5.880216 6.062675 4.497941 6.117425 3.566189 2.250150 1.417740 4.480321 4.522609 4.762403 3.678422 5.246199 2.202652 4.378719 1.436018 0.000000 7.499132 7.267133 8.134850 5.180243 8.556789 6.054048 2.580068 3.671055 6.355894 5.971575 6.955407 5.034303 7.620192 3.650388 6.798580 1.409803 2.490488 0.000000 6.657793 7.154253 7.009439 5.905784 6.551562 3.709746 3.597338 2.563250 5.482988 5.778563 5.621324 5.030199 5.760439 3.589877 4.585475 2.474892 1.412655 2.905504 0.000000 8.191556 8.306423 8.835717 6.413839 8.843564 6.104544 3.772292 4.204440 7.068380 6.942631 7.539354 6.061668 7.952816 4.584142 6.900796 2.400455 2.806162 1.411142 2.475336 0.000000 7.826961 8.258726 8.349264 6.715299 7.958702 5.102256 4.162048 3.780588 6.700419 6.862569 6.972193 6.060665 7.143957 4.561410 5.937757 2.792816 2.411389 2.478276 1.409717 1.426691 0.000000 2.040456 3.432353 3.383852 4.158676 4.173419 3.332755 3.875962 2.705526 1.101308 2.164922 2.164321 2.893289 2.795772 2.842587 2.816289 4.361362 3.730904 5.620993 4.621461 6.215148 5.797279 0.000000 2.706589 2.061140 3.946260 2.611340 5.903148 5.424904 3.508555 3.787697 2.175186 1.104474 3.496279 2.184648 4.758949 2.908481 5.174536 4.605213 4.715619 5.791688 5.980288 6.833347 6.913243 2.470448 0.000000 3.432593 3.373928 2.111580 4.025832 2.657348 2.479851 4.360876 2.714488 2.174860 2.731349 1.107664 2.617142 2.135178 2.976793 2.691554 4.947010 4.108564 6.337347 4.992159 6.911328 6.347531 2.541739 3.738885 0.000000 4.228204 2.622404 3.108783 2.118103 4.649909 4.160060 3.283972 2.820300 2.911905 2.177939 2.765435 1.109406 4.163044 2.141120 4.624258 4.314975 4.074801 5.679501 5.321476 6.601240 6.453747 3.359341 3.081005 2.100254 0.000000 2.785019 4.773305 2.776249 6.509080 2.078959 3.432058 6.697014 4.919245 2.859598 4.318816 2.192679 5.133965 1.102840 5.423166 2.203117 7.078428 6.064565 8.359899 6.562378 8.699158 7.906484 3.113046 4.999247 3.071931 4.953458 0.000000 4.677115 6.473422 4.625143 7.326532 2.685877 2.071399 6.639798 4.466111 4.204193 5.589861 3.492740 5.862402 2.168389 5.513210 1.103475 6.520455 5.201064 7.607607 5.159867 7.548227 6.452685 3.831936 6.228867 3.673964 5.671487 2.535458 0.000000 3.490448 5.398575 4.256999 6.080188 3.444548 2.143603 5.254075 3.324880 2.936889 4.283220 2.871218 4.674219 2.194021 4.229097 1.109396 5.205385 4.053004 6.311452 4.275898 6.423280 5.539222 2.253065 4.722275 3.134638 4.793476 2.544171 1.794203 0.000000 5.897531 4.740668 6.294938 2.297199 7.609293 5.952166 1.021056 3.226029 4.766877 3.755454 5.520606 2.729903 6.691660 2.111816 6.494007 2.201033 3.254702 3.029095 4.566002 4.375090 4.988008 4.502407 3.540458 4.996828 3.571860 7.371649 7.541781 6.117486 0.000000 0.992816 2.540858 2.546530 4.986069 4.475192 5.376928 6.022091 5.247795 1.997795 2.623653 2.705537 4.089569 3.458300 4.961534 4.517871 6.893594 6.457017 8.187171 7.445691 8.961672 8.638790 2.862523 2.950528 3.679799 4.298100 3.113368 5.303452 4.315562 6.300894 0.000000 2.978496 1.007972 1.834428 3.449642 4.510745 5.349788 5.266641 4.772509 2.527220 2.014802 2.577976 2.799060 3.987996 4.158866 5.110487 6.390318 6.115827 7.757012 7.310987 8.704671 8.513559 3.576985 2.867619 2.936228 2.597741 4.251686 6.056026 5.234615 5.384824 2.459675 0.000000 3.657206 3.655435 0.996890 5.532294 2.154013 4.249261 6.614878 5.168601 3.257911 3.909268 1.998975 4.391244 2.446109 5.251161 3.889539 7.358269 6.563644 8.760836 7.388001 9.367357 8.767598 4.101256 4.922811 2.468053 3.740897 2.764166 4.490056 4.519166 7.079851 3.343680 2.725148 0.000000 4.820009 2.289285 4.509263 0.995055 6.732727 6.381477 3.615535 4.470549 3.957065 2.447964 4.530144 1.985849 6.050635 3.225059 6.612189 5.004682 5.400401 6.146704 6.803755 7.385659 7.663884 4.476091 2.618304 4.286841 2.432482 6.567454 7.702440 6.499473 3.215788 4.691129 2.971741 5.356310 0.000000 4.954163 5.629540 3.284773 6.570308 0.997782 2.360750 6.626335 4.550395 4.188725 5.192646 2.749441 5.186472 1.997132 5.301299 2.442598 6.859584 5.671105 8.131710 6.008998 8.341230 7.405751 4.389448 6.164828 2.585482 4.524500 2.854484 2.641118 3.514035 7.393536 5.169514 4.921034 2.758741 6.797999 0.000000 8.075893 7.611586 8.780860 5.317803 9.439792 7.050049 2.952195 4.528128 6.983539 6.403069 7.692784 5.461502 8.480195 4.234439 7.755959 2.197595 3.491113 1.094508 3.999982 2.188320 3.473067 6.317628 6.098405 7.097284 6.181711 9.191066 8.607334 7.238203 3.035129 8.712650 8.198726 9.466409 6.250555 9.049643 0.000000 6.644267 7.405031 6.853788 6.495341 5.982964 3.077221 4.431667 2.881117 5.520538 6.068802 5.437842 5.438618 5.302224 4.128006 3.983601 3.469808 2.183325 3.999880 1.094412 3.476191 2.195744 4.672197 6.395694 4.844696 5.577683 6.104712 4.380950 3.809665 5.437721 7.440382 7.427914 7.105374 7.332268 5.393526 5.094367 0.000000 4.545896 5.133469 4.159833 4.957564 3.514668 1.027497 3.998897 1.733843 3.300814 4.017219 2.800241 3.588051 2.854107 2.901678 2.050937 3.930026 2.657398 5.141816 3.083186 5.336464 4.491157 2.837353 4.697123 2.157887 3.430758 3.830642 2.913144 2.332164 4.929595 5.161003 4.939556 4.382131 5.562840 3.038118 6.102879 2.730737 0.000000 9.206185 9.322429 9.925852 7.335247 9.913880 7.140818 4.713701 5.299049 8.121989 7.965882 8.629021 7.087081 9.021333 5.629804 7.928861 3.399223 3.901131 2.167638 3.454452 1.095292 2.180840 7.251119 7.791149 8.006452 7.648610 9.749244 8.528293 7.424021 5.191558 9.988275 9.756262 10.462570 8.306583 9.397743 2.512152 4.367378 6.405913 0.000000 8.635419 9.248778 9.161721 7.792482 8.504919 5.602025 5.255605 4.708881 7.558517 7.844452 7.752326 7.086036 7.750645 5.597842 6.425395 3.887583 3.409307 3.456079 2.168825 2.179607 1.095121 6.619945 7.913950 7.145466 7.425956 8.489792 6.779152 6.054633 6.080772 9.479358 9.457840 9.512354 8.736037 7.912175 4.359972 2.528327 5.151131 2.491008 0.000000 0.4596840 0.2128018 0.1606804 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= 239 239 239 239 239 MxSgAt= 39 MxSgA2= 39. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F 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= 13203 NPrTT= 67656 LenC2= 11683 LenP2D= 37373. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 6.82D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 239 239 239 239 239 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1065.34886092507 -1065.35925347523 -0.010392550160 -1065.66517365194 -0.305920176715 -1065.68563458672 -0.020460934779 -1065.70903400124 -0.023399414525 -1065.71332657304 -0.004292571797 -1065.71357347961 -0.000246906569 -1065.71359875881 -0.000025279202 -1065.71360116930 -0.000002410491 -1065.71372483523 -0.000123665929 -1065.71372546910 -0.000000633868 -1065.71372534388 0.000000125225 -1065.71372557511 -0.000000231233 -1065.71372558188 -0.000000006774 -1065.71372558257 -0.000000000690 -1065.71372558261 -0.000000000038 -1065.71372558262 -0.000000000006 -1065.71372558 17 1.061433044469e+03 -6.119452404960e+03 2.180148657373e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255387. IVT= 203128 IEndB= 203128 NGot= 939524096 MDV= 477803198 LenX= 477803198 LenY= 477742241 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.68208393e-01 -4.95380492e-01 -5.06363498e-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 8 8 8 8 8 8 7 7 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 -0.018380054 -0.010825584 0.021632363 -0.028912004 -0.019921194 -0.012038846 -0.028947405 -0.017859615 -0.012005068 0.006037895 -0.020658823 -0.011329971 -0.024181175 0.019492817 -0.012261663 0.014414152 0.011738068 -0.021666731 -0.008166794 0.023344037 0.011773065 -0.002531600 -0.000781602 -0.003144328 0.020205187 0.009832050 0.001821606 0.014891021 0.010075620 0.005084343 0.021602351 0.005133250 0.001945084 0.003576844 0.004802506 -0.000860686 0.004495443 -0.010359745 0.015647644 0.008501020 0.005396914 -0.000294812 -0.004842845 -0.000325205 0.013608597 -0.003494017 0.000126503 0.000943471 0.002498314 -0.009875698 -0.004367095 -0.011108167 -0.015254395 -0.007225327 -0.020028898 -0.000598721 0.000147376 0.011550237 0.014281817 0.006642998 0.019235495 0.003017598 0.000911033 -0.006191336 -0.002137389 -0.011792263 0.002365969 0.010493088 -0.003524709 -0.001737131 -0.002419445 0.011613814 0.000726061 0.000656823 0.010797192 0.010125910 0.001284842 -0.006052450 -0.002560104 -0.007742856 0.003200128 -0.001966465 -0.003094307 0.004558508 -0.003282253 -0.009343782 -0.004886247 0.001938756 -0.001222772 -0.002023710 0.005570445 0.004813158 0.004010923 0.006863440 0.003789424 -0.000714882 -0.000060958 0.003418589 0.001042937 0.001768988 0.001244114 -0.000206161 0.004565812 -0.004174481 -0.002156131 -0.001549712 0.003701657 0.001925153 0.002081166 -0.002651203 -0.001870082 0.003511634 -0.000375418 -0.000313527 0.001414780 0.002979358 0.001428455 0.028947405 0.010075957 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1065.73710155746 -1065.73716024892 -0.000058691456 -1065.73715897665 0.000001272262 -1065.73716101842 -0.000002041761 -1065.73716102117 -0.000000002755 -1065.73716103293 -0.000000011759 -1065.73716103354 -0.000000000612 -1065.73716103357 -0.000000000025 -1065.73716103364 -0.000000000077 -1065.73716103 9 1.060867268581e+03 -6.118216305546e+03 2.179643430599e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255387. IVT= 203128 IEndB= 203128 NGot= 939524096 MDV= 477803198 LenX= 477803198 LenY= 477742241 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.785689 -18.784108 -18.770801 -18.769944 -18.766451 -18.739107 -14.072555 -14.022319 -9.997568 -9.988706 -9.972349 -9.967841 -9.964146 -9.963313 -9.956416 -9.949304 -9.944534 -9.927876 -9.920886 -9.919123 -9.917202 -0.973904 -0.964592 -0.953465 -0.941450 -0.927171 -0.924768 -0.901619 -0.829619 -0.787065 -0.738663 -0.710368 -0.691377 -0.680321 -0.648877 -0.616173 -0.588164 -0.579499 -0.564716 -0.555338 -0.539790 -0.506004 -0.494092 -0.492123 -0.470147 -0.461740 -0.457400 -0.450506 -0.437159 -0.430966 -0.429968 -0.415191 -0.409764 -0.405230 -0.404271 -0.393092 -0.386067 -0.381288 -0.361232 -0.357178 -0.338464 -0.334893 -0.332088 -0.319940 -0.317285 -0.298536 -0.295249 -0.290611 -0.289580 -0.282170 -0.260628 -0.252910 -0.245867 -0.243897 -0.239652 -0.226512 -0.222670 -0.217341 -0.209100 -0.071195 -0.033110 -0.020443 0.007459 0.034371 0.041646 0.064735 0.067337 0.076775 0.080547 0.087715 0.091427 0.097468 0.101284 0.105789 0.107369 0.118909 0.121230 0.123146 0.131633 0.136397 0.146710 0.154216 0.155200 0.167675 0.170255 0.176329 0.181179 0.183676 0.189976 0.197147 0.206607 0.215075 0.218436 0.225064 0.235760 0.242848 0.252348 0.255665 0.260864 0.266952 0.282412 0.300216 0.304750 0.310534 0.323502 0.324274 0.334663 0.338362 0.347542 0.353558 0.358204 0.363569 0.367491 0.372627 0.377866 0.379845 0.384682 0.388976 0.393368 0.397488 0.403252 0.415179 0.420190 0.426958 0.433447 0.450364 0.456817 0.466077 0.468876 0.480402 0.487452 0.507385 0.521636 0.540215 0.545869 0.576997 0.586691 0.588314 0.605286 0.606936 0.613227 0.617633 0.623955 0.638708 0.644034 0.667756 0.674157 0.676394 0.689871 0.708325 0.730759 0.737858 0.764959 0.783160 0.800431 0.812820 0.834000 0.838937 0.847400 0.860640 0.866954 0.884833 0.896290 0.907621 0.914305 0.925239 0.930499 0.943015 0.950829 0.954747 0.970804 0.974640 0.998855 1.005294 1.027613 1.034050 1.048903 1.055466 1.085999 1.090397 1.113070 1.117812 1.137064 1.145811 1.149137 1.154985 1.173145 1.205850 1.226030 1.251708 1.276954 1.285680 1.310113 1.374298 1.391916 1.419007 1.452038 1.526211 1.540581 1.654600 1.683334 1.737964 1.758736 1.792202 1.815372 22.313925 22.405421 22.464915 22.525989 22.539964 22.561221 22.600073 22.615305 22.625676 22.640176 22.646730 22.661933 22.757784 31.468209 31.572991 41.487852 41.490722 41.515884 41.535130 41.552864 41.566684 29.117925 29.118457 29.118083 29.118702 29.117924 29.118287 22.043917 22.045970 15.954189 15.957515 15.958244 15.957744 15.953796 15.957455 15.958003 15.953014 15.959060 15.955353 15.956506 15.954654 15.956372 2.138034 2.199526 2.213221 2.483441 2.633896 2.676337 2.601346 2.098907 1.559177 1.711647 1.760613 1.670286 1.775409 1.777408 1.632933 1.541031 1.678862 1.574971 1.639799 1.682194 1.322802 1.464604 1.570789 1.575798 1.564357 1.425007 1.524496 1.575555 1.488642 1.642410 1.419326 1.409073 1.315167 1.357414 1.607221 1.508277 1.584384 1.638378 1.654070 1.453081 1.859199 1.601672 1.722630 1.517524 2.021107 1.578446 1.972285 2.118619 2.218336 2.262538 2.306374 2.091927 2.162181 2.147458 1.846975 1.634477 1.717763 2.273064 1.621923 1.598109 1.766174 1.954472 1.913298 1.744871 1.868665 1.692591 1.653367 1.593736 1.351907 1.522797 1.829296 1.698262 1.753282 1.866624 1.641135 1.460224 1.336756 1.468045 1.384025 1.800615 1.590077 1.651877 1.882064 1.801270 1.635631 1.827029 2.176242 1.923464 1.693485 1.754605 1.658088 1.831201 1.635237 2.222769 1.784389 1.726234 1.711000 1.394677 1.671436 1.949741 1.556263 1.570242 1.722887 1.676266 1.698853 2.068313 1.820713 1.772639 1.991126 1.980937 2.081286 1.758835 1.931908 2.059536 2.093900 1.898056 1.992033 1.827557 1.748985 2.134949 1.953285 2.249316 2.137103 1.724385 2.343571 2.334951 1.928548 2.071686 1.866461 2.583190 2.142846 2.076147 2.164352 1.897837 2.008032 2.156545 2.192250 2.802479 1.861273 2.489123 2.328638 2.423574 2.403857 2.224026 2.542362 2.582259 2.586575 2.885980 2.498947 2.677293 2.426802 2.713854 2.644586 2.841915 2.811081 2.818286 2.846913 2.610328 2.760133 2.718926 3.033241 2.870100 2.894675 2.860278 3.030748 2.857725 2.821686 2.882073 2.850283 2.919309 2.911606 3.009867 2.731805 2.870002 2.772898 2.901921 2.851425 2.875579 2.917044 2.887479 2.817896 2.686234 2.902004 2.916300 2.850232 2.781258 2.710285 2.792983 3.020827 2.954413 2.809848 3.088094 3.021321 3.095588 3.626948 2.966139 3.440778 4.251760 4.828104 4.563345 4.960758 4.976112 5.164715 5.141900 57.409267 57.419690 57.414228 57.411024 57.405118 57.404378 57.395932 57.394954 57.392174 57.389903 57.381556 57.389516 57.381721 80.071642 80.070155 105.850015 105.849586 105.846789 105.846078 105.842471 105.844370 1.060867268581D+03 PT7343.800S 2018-01-23T23:23:42.000+01:00 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 O O O O O O N N 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 -0.430944 -0.451334 -0.541088 -0.485430 -0.464221 -0.463631 -0.428959 -0.150418 -0.145428 -0.226801 -0.147045 -0.189116 -0.133232 0.176119 -0.421784 0.269701 0.034216 -0.368884 -0.359147 -0.211202 -0.223898 0.275944 0.280591 0.271128 0.271649 0.274073 0.239098 0.216856 0.342744 0.345640 0.380083 0.384189 0.379509 0.364424 0.242659 0.251064 0.381201 0.230239 0.231437 0.00000 -18.73911 -14.07255 -14.02232 -9.99757 -9.98871 -9.97235 -9.96784 -9.96415 -9.96331 -9.95642 -9.94930 -9.94453 -9.92788 -9.92089 -9.91912 -9.91720 -0.97390 -0.96459 -0.95347 -0.94145 -0.92717 -0.92477 -0.90162 -0.82962 -0.78707 -0.73866 -0.71037 -0.69138 -0.68032 -0.64888 -0.61617 -0.58816 -0.57950 -0.56472 -0.55534 -0.53979 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13235 0.85944 0.94476 0.92007 1.08736 1.24659 1.10469 0.29199 0.44987 0.39047 1.13233 0.85948 0.94098 0.92447 1.01764 1.15669 1.26623 0.25875 0.41141 0.49484 1.13227 0.85959 0.93067 0.92963 1.02269 1.13467 1.29819 0.29718 0.41392 0.51782 1.13231 0.85949 0.93959 0.92861 1.14645 1.04358 1.25641 0.40080 0.30429 0.47595 1.13236 0.85947 0.94300 0.92653 1.12727 1.13659 1.16868 0.40295 0.38180 0.39451 1.13231 0.85952 0.93624 0.92096 1.18329 1.18474 1.07602 0.43221 0.43423 0.33396 1.15914 0.83108 0.83108 0.74026 0.97371 1.03767 1.11229 0.09971 0.24011 0.40200 1.15965 0.83040 0.86260 0.80995 1.01868 0.98553 0.94661 0.18970 0.13146 0.30521 1.17439 0.81400 0.73653 0.57939 0.89104 0.86453 0.81251 0.16811 0.03620 0.09140 1.17447 0.81396 0.74175 0.58067 0.78273 0.89379 0.86304 0.06199 0.22124 0.07122 1.17443 0.81400 0.74159 0.56058 0.75844 0.88883 0.90773 0.01168 0.06758 0.17956 1.17438 0.81395 0.73752 0.61364 0.90441 0.80202 0.86475 0.14426 0.00422 0.11910 1.17445 0.81396 0.74275 0.56113 0.85540 0.81445 0.87671 0.13543 0.03572 0.13033 1.17437 0.81405 0.77358 0.31325 0.86278 0.86618 0.82481 -0.09616 0.08379 0.17943 1.17439 0.81423 0.73937 0.62967 0.85654 0.93635 0.79971 0.13700 0.23159 0.09681 1.17431 0.81399 0.76117 0.29228 0.92294 0.84166 0.83807 -0.11558 0.01871 0.17951 1.17433 0.81392 0.75968 0.37681 0.82966 0.92556 0.84413 -0.03739 0.03060 0.19257 1.17433 0.81414 0.74649 0.54469 0.89936 0.91863 0.81153 0.06596 0.15697 0.23350 1.17437 0.81405 0.75066 0.56562 0.92494 0.90918 0.78492 0.04139 0.17430 0.22416 1.17442 0.81416 0.75552 0.52787 0.93942 0.88084 0.77949 0.13875 -0.00633 0.20548 1.17441 0.81416 0.75446 0.52792 0.91214 0.90496 0.78681 0.00275 0.11207 0.22983 0.51657 0.21325 0.51369 0.20786 0.51720 0.24246 0.51229 0.23349 0.51308 0.22104 0.51381 0.24547 0.51426 0.27912 0.47695 0.16725 0.47967 0.16748 0.45685 0.16280 0.46290 0.15167 0.47055 0.14434 0.47402 0.16030 0.51352 0.24591 0.51039 0.22256 0.44599 0.15276 0.51514 0.25551 0.51495 0.25397 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 O O O O O O N N 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 -0.427593 -0.462816 -0.536616 -0.487482 -0.473162 -0.493479 -0.427034 -0.239779 -0.168113 -0.204863 -0.104409 -0.178238 -0.140336 0.203916 -0.415665 0.272937 0.090118 -0.365610 -0.363592 -0.209638 -0.219494 0.270171 0.278451 0.240345 0.254221 0.265875 0.240724 0.206627 0.355804 0.352848 0.380352 0.385427 0.385114 0.365678 0.240574 0.267057 0.401253 0.229344 0.231079 0.00000 1.14574208e+00 -5.26345261e-01 -5.44793421e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9122 -1.3378 -1.3847 3.4911 -114.3288 -129.8581 -127.6370 -1.7934 3.9243 5.3351 9.6125 -5.9168 -3.6957 -1.7934 3.9243 5.3351 131.4388 -72.7480 1.0376 56.3684 -30.7791 -21.5550 5.5734 -9.1876 -1.2500 15.0890 -5135.2856 -2212.0745 -935.2355 -68.7784 379.7903 -201.4994 -265.5081 386.7145 -255.6483 -1291.6311 -1096.6928 -485.5489 -77.5897 148.8919 -105.9812 0 -1065.737161 7.126E-9 6.634E-5 7.1466708,-4.3989837,-2.7476872,-1.3333746,2.9176344,3.9664879 C01 [X(C13H18N2O6)] 1.1457421 -0.5263453 -0.5447934 @ -0.000062071 -0.000024584 0.000036967 -0.000137116 0.000029426 -0.000071243 -0.000031923 -0.000023647 -0.000023493 0.000022892 0.000021067 0.000008822 0.000080366 0.000019049 -0.000100300 0.000007015 -0.000142255 0.000159162 -0.000042504 0.000067419 -0.000175549 0.000027092 0.000099336 -0.000283958 0.000063519 0.000007762 -0.000089799 0.000049324 0.000051489 0.000106421 -0.000028951 -0.000030000 -0.000045457 -0.000011985 -0.000027336 0.000001635 0.000016975 0.000104010 0.000091063 0.000006717 -0.000090971 0.000292875 0.000091558 0.000069225 -0.000264829 0.000005757 -0.000040715 0.000058399 0.000006391 -0.000036173 0.000099419 0.000000372 0.000000519 0.000029504 0.000013730 -0.000021721 0.000016297 -0.000004075 -0.000018211 0.000012078 -0.000010109 0.000007473 0.000007225 0.000010046 0.000015471 0.000002568 -0.000012470 -0.000016883 0.000007148 -0.000004485 -0.000005062 -0.000002904 0.000014834 0.000007994 0.000010115 0.000006419 -0.000009988 0.000000377 -0.000016261 0.000006267 0.000009710 -0.000009253 -0.000012762 0.000026498 0.000038295 0.000024632 -0.000030755 0.000001235 0.000023373 0.000001076 0.000034003 -0.000031760 0.000034929 0.000045115 -0.000059027 -0.000004846 0.000014518 0.000012833 0.000034987 -0.000078171 -0.000041322 0.000036048 0.000006048 -0.000010585 0.000007640 -0.000014075 0.000002429 -0.000001288 -0.000092219 0.000078298 0.000014050 0.000000205 -0.000004858 -0.000002405 -0.000006760 -0.000000212 -0.000008188 280.1488999999998 AuxInfo=1/0/N:20,21,18,19,15,16,17,13,11,9,10,12,14,7,8,6,5,3,1,2,4/CRV:1.3,2.3,3.3,4.3,6.3,7.3,13.3,15.2/rA:39OOOOOONN2CCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s3s9;s4s10;s5s11;s7s8s12;s6s13;s7;s8s16;s16;s17;s18;s19s20;s9;s10;s11;s12;s13;s15;s15;s7;s1;s2;s3;s4;s5;s18;s19;s6;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000244836 EM64L-G09RevD.01 23-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C13H18N2O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 280.1488999999998 0 1 AuxInfo=1/0/N:20,21,18,19,15,16,17,13,11,9,10,12,14,7,8,6,5,3,1,2,4/CRV:1.3,2.3,3.3,4.3,6.3,7.3,13.3,15.2/rA:39OOOOOONN2CCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s3s9;s4s10;s5s11;s7s8s12;s6s13;s7;s8s16;s16;s17;s18;s19s20;s9;s10;s11;s12;s13;s15;s15;s7;s1;s2;s3;s4;s5;s18;s19;s6;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19701.inp" -scrdir="/scratch/" chk=000244836-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000244836 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 16 16 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000447 0.000113 0.069039 0.015391 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.958037e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1811.9684244964 246 576 246 79 79 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.1488999999998 AuxInfo=1/0/N:20,21,18,19,15,16,17,13,11,9,10,12,14,7,8,6,5,3,1,2,4/CRV:1.3,2.3,3.3,4.3,6.3,7.3,13.3,15.2/rA:39OOOOOONN2CCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s3s9;s4s10;s5s11;s7s8s12;s6s13;s7;s8s16;s16;s17;s18;s19s20;s9;s10;s11;s12;s13;s15;s15;s7;s1;s2;s3;s4;s5;s18;s19;s6;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.939782 0.000000 2.877480 2.703392 0.000000 4.924069 2.830203 4.712794 0.000000 4.343021 5.264484 2.737522 6.621553 0.000000 4.783464 5.687477 4.234303 5.855554 2.908604 0.000000 5.513457 4.748266 5.891040 2.655236 6.895335 5.024352 0.000000 4.628077 4.644299 4.655522 3.686424 4.913681 2.758006 2.269935 0.000000 1.462034 2.501985 2.424679 3.859345 3.831849 3.723917 4.286765 3.255779 0.000000 2.478393 1.475061 2.951984 2.449722 4.954898 4.689490 3.565885 3.351596 1.545639 0.000000 2.486896 3.070769 1.481401 4.433654 2.413328 2.939823 4.937259 3.398191 1.538139 2.547509 0.000000 3.893012 2.434007 3.598790 1.468619 5.239073 4.441029 2.512911 2.557626 2.616735 1.561152 3.055636 0.000000 3.087261 4.528835 2.474514 5.888413 1.484843 2.465780 5.968075 4.057099 2.599430 3.948872 1.537715 4.456898 0.000000 4.484233 3.820165 4.564188 2.382766 5.533960 3.904198 1.385213 1.350949 3.125211 2.592817 3.582501 1.504486 4.650697 0.000000 3.867193 5.463504 3.844829 6.228154 2.479476 1.464241 5.621364 3.491437 3.191698 4.519091 2.550896 4.765812 1.543045 4.453858 0.000000 6.243393 5.957020 6.729136 4.040244 7.243400 4.903668 1.403178 2.331254 5.024510 4.652788 5.571670 3.689288 6.315129 2.257410 5.625973 0.000000 5.745815 5.880216 6.062675 4.497941 6.117425 3.566189 2.250150 1.417740 4.480321 4.522608 4.762402 3.678422 5.246199 2.202652 4.378718 1.436018 0.000000 7.499133 7.267133 8.134849 5.180243 8.556789 6.054047 2.580068 3.671054 6.355893 5.971574 6.955406 5.034302 7.620192 3.650387 6.798580 1.409803 2.490487 0.000000 6.657794 7.154253 7.009439 5.905784 6.551562 3.709745 3.597338 2.563250 5.482987 5.778563 5.621324 5.030200 5.760439 3.589877 4.585475 2.474893 1.412655 2.905503 0.000000 8.191557 8.306423 8.835717 6.413839 8.843565 6.104544 3.772292 4.204440 7.068380 6.942631 7.539354 6.061669 7.952817 4.584143 6.900796 2.400455 2.806162 1.411142 2.475336 0.000000 7.826962 8.258726 8.349264 6.715299 7.958703 5.102256 4.162048 3.780588 6.700419 6.862569 6.972193 6.060666 7.143957 4.561410 5.937757 2.792817 2.411389 2.478276 1.409717 1.426692 0.000000 2.040456 3.432353 3.383851 4.158676 4.173420 3.332756 3.875962 2.705526 1.101307 2.164921 2.164320 2.893289 2.795773 2.842586 2.816289 4.361362 3.730904 5.620992 4.621461 6.215149 5.797279 0.000000 2.706589 2.061140 3.946259 2.611340 5.903148 5.424905 3.508555 3.787698 2.175186 1.104474 3.496279 2.184649 4.758949 2.908481 5.174536 4.605213 4.715619 5.791688 5.980288 6.833347 6.913243 2.470447 0.000000 3.432593 3.373928 2.111580 4.025832 2.657348 2.479851 4.360876 2.714488 2.174860 2.731349 1.107664 2.617143 2.135178 2.976793 2.691553 4.947010 4.108564 6.337346 4.992159 6.911329 6.347532 2.541738 3.738885 0.000000 4.228204 2.622404 3.108783 2.118104 4.649909 4.160061 3.283972 2.820300 2.911905 2.177938 2.765435 1.109406 4.163044 2.141119 4.624257 4.314975 4.074801 5.679500 5.321475 6.601240 6.453746 3.359340 3.081006 2.100254 0.000000 2.785019 4.773305 2.776249 6.509080 2.078959 3.432058 6.697014 4.919245 2.859598 4.318816 2.192679 5.133965 1.102840 5.423166 2.203117 7.078428 6.064565 8.359898 6.562377 8.699158 7.906484 3.113046 4.999247 3.071930 4.953458 0.000000 4.677115 6.473422 4.625142 7.326531 2.685877 2.071399 6.639798 4.466110 4.204192 5.589861 3.492740 5.862402 2.168388 5.513209 1.103475 6.520455 5.201064 7.607606 5.159866 7.548227 6.452685 3.831936 6.228866 3.673963 5.671487 2.535457 0.000000 3.490448 5.398574 4.256998 6.080188 3.444548 2.143603 5.254075 3.324880 2.936888 4.283220 2.871218 4.674220 2.194021 4.229097 1.109396 5.205385 4.053004 6.311452 4.275899 6.423281 5.539222 2.253066 4.722274 3.134637 4.793476 2.544170 1.794202 0.000000 5.897531 4.740668 6.294938 2.297200 7.609293 5.952167 1.021056 3.226030 4.766877 3.755454 5.520606 2.729903 6.691661 2.111817 6.494007 2.201033 3.254702 3.029095 4.566002 4.375090 4.988009 4.502407 3.540459 4.996829 3.571860 7.371649 7.541781 6.117486 0.000000 0.992816 2.540858 2.546530 4.986069 4.475192 5.376928 6.022091 5.247796 1.997796 2.623654 2.705537 4.089569 3.458300 4.961534 4.517872 6.893594 6.457017 8.187171 7.445691 8.961672 8.638790 2.862523 2.950527 3.679798 4.298100 3.113368 5.303452 4.315562 6.300895 0.000000 2.978496 1.007972 1.834428 3.449642 4.510745 5.349788 5.266641 4.772509 2.527221 2.014802 2.577976 2.799060 3.987996 4.158865 5.110487 6.390317 6.115827 7.757011 7.310986 8.704671 8.513559 3.576985 2.867619 2.936228 2.597741 4.251686 6.056026 5.234614 5.384825 2.459675 0.000000 3.657206 3.655435 0.996890 5.532294 2.154013 4.249261 6.614878 5.168601 3.257911 3.909269 1.998975 4.391244 2.446109 5.251161 3.889539 7.358269 6.563644 8.760835 7.388001 9.367357 8.767598 4.101256 4.922811 2.468053 3.740897 2.764166 4.490056 4.519166 7.079852 3.343680 2.725147 0.000000 4.820009 2.289285 4.509262 0.995055 6.732727 6.381477 3.615535 4.470549 3.957065 2.447964 4.530143 1.985848 6.050635 3.225059 6.612189 5.004682 5.400401 6.146703 6.803754 7.385659 7.663884 4.476090 2.618305 4.286841 2.432482 6.567454 7.702439 6.499473 3.215788 4.691129 2.971741 5.356309 0.000000 4.954163 5.629540 3.284773 6.570308 0.997782 2.360750 6.626335 4.550394 4.188724 5.192646 2.749441 5.186472 1.997132 5.301299 2.442597 6.859584 5.671105 8.131709 6.008998 8.341230 7.405751 4.389447 6.164827 2.585481 4.524499 2.854483 2.641117 3.514034 7.393536 5.169513 4.921034 2.758741 6.797999 0.000000 8.075894 7.611587 8.780860 5.317803 9.439793 7.050049 2.952195 4.528128 6.983539 6.403069 7.692784 5.461503 8.480195 4.234439 7.755959 2.197595 3.491113 1.094508 3.999982 2.188319 3.473068 6.317628 6.098405 7.097284 6.181711 9.191066 8.607334 7.238204 3.035129 8.712650 8.198726 9.466409 6.250556 9.049643 0.000000 6.644267 7.405031 6.853788 6.495341 5.982964 3.077221 4.431667 2.881116 5.520537 6.068802 5.437842 5.438618 5.302224 4.128006 3.983601 3.469808 2.183325 3.999879 1.094411 3.476192 2.195744 4.672197 6.395694 4.844695 5.577682 6.104712 4.380950 3.809665 5.437722 7.440381 7.427914 7.105374 7.332268 5.393525 5.094367 0.000000 4.545896 5.133469 4.159832 4.957564 3.514668 1.027497 3.998897 1.733843 3.300814 4.017218 2.800241 3.588052 2.854107 2.901678 2.050936 3.930026 2.657398 5.141815 3.083186 5.336465 4.491157 2.837352 4.697123 2.157887 3.430758 3.830641 2.913143 2.332164 4.929596 5.161003 4.939556 4.382132 5.562840 3.038118 6.102879 2.730736 0.000000 9.206186 9.322429 9.925852 7.335248 9.913881 7.140818 4.713702 5.299049 8.121989 7.965882 8.629021 7.087082 9.021333 5.629805 7.928861 3.399223 3.901131 2.167639 3.454452 1.095292 2.180840 7.251120 7.791149 8.006452 7.648610 9.749244 8.528293 7.424022 5.191559 9.988276 9.756262 10.462570 8.306583 9.397743 2.512152 4.367378 6.405913 0.000000 8.635419 9.248779 9.161721 7.792482 8.504919 5.602025 5.255605 4.708881 7.558516 7.844452 7.752326 7.086037 7.750645 5.597842 6.425395 3.887584 3.409307 3.456079 2.168825 2.179607 1.095120 6.619946 7.913950 7.145466 7.425955 8.489792 6.779152 6.054634 6.080773 9.479359 9.457840 9.512354 8.736037 7.912175 4.359972 2.528327 5.151131 2.491008 0.000000 C13H18N2O6 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 0 280.1488999999998 AuxInfo=1/0/N:20,21,18,19,15,16,17,13,11,9,10,12,14,7,8,6,5,3,1,2,4/CRV:1.3,2.3,3.3,4.3,6.3,7.3,13.3,15.2/rA:39OOOOOONN2CCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s3s9;s4s10;s5s11;s7s8s12;s6s13;s7;s8s16;s16;s17;s18;s19s20;s9;s10;s11;s12;s13;s15;s15;s7;s1;s2;s3;s4;s5;s18;s19;s6;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4596840 0.2128018 0.1606804 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= 13203 NPrTT= 67656 LenC2= 11683 LenP2D= 37373. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 6.82D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 239 239 239 239 239 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1065.39021059381 -1065.37552389559 0.014686698223 -1065.69409673724 -0.318572841645 -1065.71918287541 -0.025086138177 -1065.73309851259 -0.013915637179 -1065.73713490184 -0.004036389247 -1065.73731876624 -0.000183864401 -1065.73733849772 -0.000019731479 -1065.73734092642 -0.000002428699 -1065.73704739417 0.000293532245 -1065.73704800423 -0.000000610053 -1065.73704791281 0.000000091421 -1065.73704810019 -0.000000187381 -1065.73704810452 -0.000000004333 -1065.73704810545 -0.000000000934 -1065.73704810553 -0.000000000079 -1065.73704810555 -0.000000000018 -1065.73704811 17 1.060867796314e+03 -6.118216780980e+03 2.179643512063e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469255795. IVT= 203536 IEndB= 203536 NGot= 939524096 MDV= 477802790 LenX= 477802790 LenY= 477741833 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523456 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469063780. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.32D-14 1.00D-09 XBig12= 3.72D+02 8.54D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.32D-14 1.00D-09 XBig12= 1.01D+02 1.82D+00. 117 vectors produced by pass 2 Test12= 1.32D-14 1.00D-09 XBig12= 5.78D-01 8.89D-02. 117 vectors produced by pass 3 Test12= 1.32D-14 1.00D-09 XBig12= 2.55D-04 9.27D-04. 85 vectors produced by pass 4 Test12= 1.32D-14 1.00D-09 XBig12= 5.01D-08 1.51D-05. 7 vectors produced by pass 5 Test12= 1.32D-14 1.00D-09 XBig12= 4.31D-12 1.80D-07. 2 vectors produced by pass 6 Test12= 1.32D-14 1.00D-09 XBig12= 1.26D-15 2.62D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 562 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 234.473 14.282 185.801 -11.450 -2.467 106.935 389.087 28.058 355.211 -30.929 -2.632 183.005 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3816.600S 2018-01-23T23:39:53.000+01:00 -18.78566 -18.78412 -18.77081 -18.76995 -18.76643 -18.73909 -14.07255 -14.02231 -9.99754 -9.98869 -9.97233 -9.96784 -9.96415 -9.96332 -9.95642 -9.94932 -9.94452 -9.92788 -9.92089 -9.91913 -9.91721 -0.97390 -0.96459 -0.95346 -0.94145 -0.92717 -0.92477 -0.90161 -0.82962 -0.78706 -0.73866 -0.71037 -0.69138 -0.68032 -0.64888 -0.61618 -0.58816 -0.57950 -0.56472 -0.55534 -0.53979 -0.50600 -0.49409 -0.49212 -0.47014 -0.46174 -0.45740 -0.45050 -0.43715 -0.43097 -0.42997 -0.41519 -0.40977 -0.40523 -0.40427 -0.39309 -0.38607 -0.38129 -0.36123 -0.35718 -0.33847 -0.33489 -0.33209 -0.31994 -0.31728 -0.29854 -0.29525 -0.29061 -0.28958 -0.28217 -0.26062 -0.25291 -0.24586 -0.24389 -0.23965 -0.22651 -0.22267 -0.21734 -0.20910 -0.07119 -0.03311 -0.02045 0.00746 0.03438 0.04166 0.06474 0.06734 0.07677 0.08055 0.08771 0.09143 0.09746 0.10129 0.10579 0.10736 0.11891 0.12123 0.12315 0.13164 0.13639 0.14672 0.15421 0.15521 0.16767 0.17025 0.17633 0.18117 0.18367 0.18998 0.19715 0.20660 0.21508 0.21842 0.22507 0.23576 0.24284 0.25235 0.25564 0.26081 0.26696 0.28241 0.30021 0.30475 0.31053 0.32349 0.32429 0.33464 0.33836 0.34754 0.35357 0.35820 0.36359 0.36749 0.37262 0.37787 0.37985 0.38471 0.38896 0.39336 0.39746 0.40322 0.41519 0.42023 0.42697 0.43345 0.45038 0.45681 0.46609 0.46889 0.48038 0.48742 0.50738 0.52166 0.54021 0.54593 0.57699 0.58669 0.58831 0.60530 0.60695 0.61325 0.61764 0.62397 0.63871 0.64407 0.66776 0.67416 0.67644 0.68986 0.70831 0.73078 0.73783 0.76497 0.78320 0.80044 0.81282 0.83399 0.83893 0.84740 0.86063 0.86694 0.88483 0.89629 0.90763 0.91430 0.92524 0.93050 0.94302 0.95082 0.95471 0.97080 0.97465 0.99885 1.00529 1.02762 1.03402 1.04888 1.05545 1.08598 1.09039 1.11308 1.11778 1.13707 1.14579 1.14912 1.15498 1.17310 1.20584 1.22602 1.25171 1.27693 1.28566 1.31009 1.37430 1.39192 1.41900 1.45203 1.52620 1.54057 1.65461 1.68333 1.73794 1.75874 1.79219 1.81537 22.31392 22.40543 22.46493 22.52599 22.53998 22.56122 22.60008 22.61532 22.62568 22.64017 22.64673 22.66193 22.75778 31.46821 31.57300 41.48785 41.49073 41.51588 41.53515 41.55287 41.56670 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 O O O O O O N N 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 -0.427607 -0.462864 -0.536573 -0.487618 -0.473138 -0.493525 -0.427108 -0.239674 -0.168214 -0.204481 -0.104738 -0.178326 -0.140313 0.204311 -0.415489 0.272798 0.089794 -0.365493 -0.363484 -0.209585 -0.219470 0.270168 0.278377 0.240454 0.254235 0.265908 0.240691 0.206567 0.355785 0.352836 0.380348 0.385439 0.385112 0.365673 0.240553 0.267057 0.401194 0.229330 0.231067 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O O O N N C C C C C C C C C C C C C -0.074771 -0.082517 -0.151134 -0.102507 -0.107465 -0.092331 -0.071322 -0.239674 0.101954 0.073896 0.135716 0.075910 0.125595 0.204311 0.031769 0.272798 0.089794 -0.124940 -0.096427 0.019746 0.011597 0.00000 -1.15248582e+00 7.36594767e-01 -1.24746477e-01 2.34473048e+02 1.42823479e+01 1.85800820e+02 -1.14499132e+01 -2.46704463e+00 1.06934726e+02 -11.1162 -8.1375 0.0004 0.0005 0.0009 6.1386 30.7931 49.4449 63.0376 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.7529 49.3995 62.9895 75.7686 97.2864 102.4584 132.1623 152.8045 164.6274 182.7732 194.0944 202.8972 252.7003 260.4094 263.1256 273.7178 304.2287 323.5100 330.3634 384.6623 390.6625 416.7926 425.0530 450.5789 496.3443 518.0950 522.7196 532.0663 563.5675 579.9691 612.3892 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