Gaussian 09 GINC-KIMIK2131 CBGUSER 000088218 EM64L-G09RevD.01 16-Jun-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 234.14339999999987 0 1 AuxInfo=1/0/N:9,18,17,16,12,14,11,7,8,15,13,10,6,5,2,4,3,1/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.1/rA:37OO1OONCCC3CC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s6;s1s2s6;s8;s8;s3s11;s12;s4s13s14;s1;s3;s4;s7;s7;s9;s9;s9;s5;s5;s11;s12;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13845.inp" -scrdir="/scratch/" chk=000088218.chk nprocshared=8 mem=31GB #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 000088218 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 16 16 16 16 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 1 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 0 0 0 0 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 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 (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 1 1 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 11 11 12 12 13 14 14 16 16 16 17 17 17 18 18 18 10 16 10 13 17 15 18 6 24 25 7 9 10 8 19 20 11 12 21 22 23 13 26 14 27 15 15 28 29 30 31 32 33 34 35 36 37 1.3654 1.4312 1.2264 1.3622 1.4262 1.3621 1.4263 1.4747 1.0198 1.0198 1.5478 1.5352 1.5336 1.512 1.1005 1.0997 1.3846 1.3847 1.0949 1.097 1.0962 1.3949 1.0866 1.3948 1.086 1.3949 1.395 1.0867 1.0932 1.0938 1.094 1.0946 1.0938 1.0934 1.0946 1.0946 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 13 15 6 6 24 5 5 5 7 7 9 6 6 6 8 8 19 7 7 11 6 6 6 21 21 22 1 1 2 8 8 13 8 8 14 3 3 11 12 12 15 4 4 13 1 1 1 29 29 30 3 3 3 32 32 33 4 4 4 35 35 36 1 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 16 17 18 24 25 25 7 9 10 9 10 10 8 19 20 19 20 20 11 12 12 21 22 23 22 23 23 2 6 6 13 26 26 14 27 27 11 15 15 15 28 28 13 14 14 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 115.7869 117.0255 117.0355 109.7304 110.0054 105.8981 107.2324 107.265 105.3997 113.0614 110.3921 112.9767 115.8892 109.8083 109.8657 107.3895 108.6183 104.6526 119.263 119.2482 121.4888 112.15 111.0628 111.4136 106.6398 107.5031 107.8262 124.8493 110.9641 124.1245 119.258 121.0041 119.7376 119.2567 121.3204 119.4228 119.4641 120.5394 119.9965 119.9988 119.6071 120.3942 120.5588 119.44 120.0012 108.0927 109.8068 110.7789 108.8713 108.6064 110.618 110.8495 110.2929 108.2432 110.1258 108.6405 108.6228 110.6228 110.4981 108.2596 110.093 108.6423 108.6614 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 10 10 10 17 17 13 13 13 18 18 15 15 15 24 24 24 25 25 25 5 5 5 9 9 9 10 10 10 5 5 5 7 7 7 10 10 10 5 5 7 7 9 9 6 6 19 19 20 20 7 7 12 12 7 7 11 11 8 8 26 26 8 8 27 27 3 3 11 11 12 12 28 28 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 10 10 16 16 16 13 13 17 17 17 15 15 18 18 18 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 2 6 29 30 31 11 15 32 33 34 13 14 35 36 37 7 9 10 7 9 10 8 19 20 8 19 20 8 19 20 21 22 23 21 22 23 21 22 23 1 2 1 2 1 2 11 12 11 12 11 12 13 26 13 26 14 27 14 27 3 15 3 15 15 28 15 28 4 14 4 14 4 13 4 13 0.002 177.228 -171.5473 69.8111 -52.6669 89.9427 -89.9995 56.301 -65.9335 175.3569 -89.9973 90.0183 60.6552 -61.5241 179.5903 61.7693 -59.9581 179.4044 -54.3522 -176.0796 63.2829 174.3249 52.4605 -62.123 -67.6549 170.4807 55.8972 59.9991 -61.8653 -176.4488 -178.4221 -59.2077 61.0179 63.5768 -177.2089 -56.9833 -62.7118 56.5025 176.7282 149.5665 -33.1835 -94.9521 82.2979 32.7486 -150.0015 -90.0027 90.0559 33.1393 -146.802 145.7967 -34.1447 -179.9515 -0.1369 -0.0115 179.803 179.9509 0.0747 0.0109 -179.8652 -179.9384 0.0041 0.2446 -179.8129 -0.0028 179.9662 179.8757 -0.1553 -0.0388 179.9456 -179.9806 0.0038 179.9802 -0.0044 0.0114 -179.9732 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 185 222 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 37 37 37 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= 10731 NPrTT= 54391 LenC2= 9775 LenP2D= 31806. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 4.33D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00127 0.00267 0.00313 0.00458 0.00585 0.00710 0.00945 0.01076 0.01362 0.01645 0.02131 0.02159 0.02169 0.02189 0.02213 0.02227 0.02247 0.02262 0.02312 0.02469 0.03424 0.03860 0.04417 0.04945 0.05224 0.05476 0.05518 0.05705 0.07249 0.09489 0.10179 0.10213 0.10317 0.10654 0.10741 0.10782 0.13227 0.14513 0.15550 0.15760 0.15902 0.15979 0.15998 0.16000 0.16000 0.16001 0.16005 0.16013 0.16019 0.16025 0.16126 0.16163 0.16347 0.16386 0.16550 0.16945 0.21245 0.22344 0.22791 0.23760 0.24588 0.24745 0.24992 0.25128 0.25250 0.25445 0.26075 0.27144 0.29094 0.29812 0.30913 0.31743 0.33627 0.33717 0.33834 0.34049 0.34148 0.34286 0.34303 0.34353 0.34362 0.34385 0.34424 0.34431 0.34510 0.34698 0.34803 0.35205 0.35276 0.35369 0.39251 0.41063 0.41713 0.42616 0.43833 0.44430 0.45052 0.47030 0.47341 0.48113 0.49067 0.50879 0.52504 0.52744 0.91801 RFO step: Lambda=-5.93410855D-08. 1 2 0.00119154 0.00000069 0.00000038 0.00000009 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 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 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 2.61730 2.80658 2.37337 2.67834 2.79822 2.67648 2.80111 2.79619 1.93543 1.93834 3.00966 2.90774 2.91169 2.87205 2.09102 2.09303 2.68083 2.68240 2.08038 2.08174 2.09246 2.66351 2.07178 2.66699 2.07193 2.69265 2.66614 2.06895 2.07620 2.08342 2.08494 2.08805 2.09286 2.08010 2.08797 2.09108 2.08011 2.01521 1.99746 1.99858 1.98656 1.98241 1.98245 1.94209 1.90516 1.82940 1.94043 1.86307 1.98107 2.03457 1.85413 1.84238 1.92588 1.92029 1.87890 2.10593 2.11397 2.06319 1.94378 1.92381 1.90994 1.90002 1.89300 1.89231 2.14479 1.98763 2.15043 2.11588 2.10884 2.05846 2.11096 2.08624 2.08583 2.06038 2.12863 2.09323 2.10239 2.11988 2.06080 2.13513 2.06777 2.07972 1.82676 1.92215 1.91883 1.94487 1.94397 1.90622 1.93874 1.92124 1.84056 1.91330 1.93108 1.91793 1.93740 1.92032 1.83994 1.91610 1.93080 1.91813 -0.01601 3.09881 3.11076 1.01841 -1.08285 2.06922 -1.11932 1.01449 -1.10802 3.10727 -1.12067 2.05755 1.00462 -1.11990 3.09596 1.17039 -0.97761 -3.10544 -1.13460 3.00059 0.87276 3.07991 0.92614 -1.06595 -1.07562 3.05380 1.06170 1.09351 -1.06025 -3.05235 -3.12310 -1.01227 1.06728 1.01109 3.12193 -1.08171 -1.08964 1.02119 3.10074 2.30299 -0.86548 -1.91840 1.19633 0.22556 -2.94291 -1.47205 1.65437 0.64423 -2.51254 2.71498 -0.44179 3.12273 -0.01669 -0.00412 3.13965 3.13627 0.01419 -0.02014 3.14097 3.13465 0.03902 -0.00906 -3.10469 0.00927 -3.11547 3.13135 0.00661 0.03525 3.13997 3.12903 -0.04943 3.13182 0.02566 -0.02606 -3.13222 0.00005 -0.00006 0.00004 -0.00003 -0.00003 -0.00002 -0.00003 -0.00005 -0.00001 -0.00001 0.00002 0.00003 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00004 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00004 0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00003 0.00004 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00011 -0.00001 -0.00006 0.00008 -0.00008 0.00006 -0.00025 -0.00005 -0.00006 0.00016 0.00000 0.00001 -0.00004 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00005 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00016 0.00006 0.00003 0.00024 0.00023 0.00028 0.00001 0.00012 0.00024 -0.00015 -0.00018 -0.00001 0.00024 -0.00005 -0.00010 -0.00007 -0.00001 -0.00003 -0.00005 0.00005 0.00000 -0.00001 0.00007 -0.00004 -0.00002 0.00003 -0.00002 0.00007 -0.00007 0.00000 0.00003 -0.00001 -0.00002 -0.00001 0.00006 -0.00004 0.00006 -0.00003 -0.00003 0.00002 -0.00004 0.00002 -0.00005 0.00006 -0.00001 0.00006 0.00005 -0.00002 -0.00006 -0.00007 0.00004 -0.00002 0.00000 -0.00004 -0.00006 0.00007 0.00005 -0.00005 -0.00001 -0.00002 -0.00004 0.00007 0.00006 -0.00029 -0.00035 -0.00051 -0.00050 -0.00056 -0.00006 -0.00012 0.00069 0.00078 0.00074 0.00010 0.00000 0.00066 0.00075 0.00070 0.00010 0.00020 0.00002 -0.00077 -0.00067 -0.00085 -0.00043 -0.00047 -0.00037 -0.00038 -0.00041 -0.00031 -0.00061 -0.00065 -0.00055 -0.00041 -0.00040 -0.00041 -0.00040 -0.00039 -0.00041 -0.00005 -0.00004 -0.00005 0.00090 0.00083 0.00093 0.00087 0.00061 0.00054 -0.00031 -0.00015 -0.00026 -0.00009 -0.00034 -0.00018 0.00021 0.00017 0.00005 0.00001 -0.00021 -0.00024 -0.00005 -0.00008 -0.00007 -0.00001 -0.00003 0.00002 0.00001 0.00006 0.00005 0.00009 -0.00008 0.00003 -0.00014 -0.00003 0.00013 0.00003 0.00009 -0.00002 0.00011 -0.00008 0.00005 -0.00003 -0.00009 0.00001 -0.00006 -0.00009 -0.00001 -0.00001 0.00005 0.00010 -0.00005 -0.00005 0.00000 0.00002 0.00000 0.00006 -0.00001 -0.00001 0.00002 0.00001 0.00003 -0.00003 0.00001 0.00005 0.00001 0.00001 0.00000 0.00002 0.00003 0.00004 0.00004 0.00000 0.00002 0.00003 0.00000 -0.00006 0.00005 0.00012 0.00002 -0.00001 0.00013 0.00000 0.00005 -0.00005 0.00002 -0.00013 0.00010 0.00003 -0.00009 -0.00002 -0.00001 0.00005 0.00003 0.00001 0.00006 -0.00007 -0.00003 -0.00003 -0.00004 0.00007 0.00004 -0.00001 -0.00011 0.00009 0.00002 0.00004 0.00001 -0.00005 0.00004 -0.00006 0.00002 0.00000 0.00000 0.00001 0.00002 0.00005 -0.00007 0.00005 -0.00002 -0.00004 0.00001 0.00010 -0.00005 0.00008 -0.00002 -0.00011 0.00005 0.00007 0.00000 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0.00003 0.00000 0.00010 0.00011 0.00015 0.00025 0.00022 0.00041 0.00001 0.00017 0.00019 -0.00012 -0.00031 0.00008 0.00027 -0.00014 -0.00012 -0.00007 0.00004 0.00000 -0.00004 0.00011 -0.00007 -0.00004 0.00004 -0.00007 0.00004 0.00007 -0.00003 -0.00005 0.00002 0.00002 0.00007 0.00000 -0.00007 0.00003 0.00000 -0.00003 0.00005 -0.00003 -0.00002 0.00004 0.00002 -0.00006 0.00000 0.00005 -0.00005 0.00007 0.00016 -0.00007 0.00002 -0.00009 -0.00008 0.00003 0.00007 -0.00004 -0.00018 0.00008 0.00005 0.00005 0.00006 -0.00004 -0.00017 0.00007 0.00004 -0.00034 -0.00053 -0.00215 -0.00229 -0.00225 -0.00007 0.00005 0.00090 0.00106 0.00099 -0.00014 -0.00003 0.00088 0.00102 0.00096 -0.00004 -0.00001 -0.00030 -0.00111 -0.00108 -0.00137 -0.00038 -0.00036 -0.00025 -0.00025 -0.00022 -0.00011 -0.00043 -0.00041 -0.00030 -0.00041 -0.00035 -0.00042 -0.00045 -0.00040 -0.00047 -0.00002 0.00004 -0.00003 0.00188 0.00169 0.00184 0.00165 0.00151 0.00132 -0.00020 -0.00006 -0.00024 -0.00010 -0.00027 -0.00013 0.00023 0.00026 0.00009 0.00013 -0.00019 -0.00021 -0.00006 -0.00007 0.00005 -0.00007 0.00001 -0.00010 0.00000 0.00003 0.00001 0.00004 0.00000 -0.00011 0.00012 0.00001 -0.00008 0.00002 -0.00011 0.00000 2.61732 2.80639 2.37341 2.67825 2.79820 2.67641 2.80110 2.79584 1.93536 1.93828 3.00987 2.90783 2.91166 2.87196 2.09103 2.09307 2.68083 2.68246 2.08038 2.08174 2.09249 2.66352 2.07183 2.66698 2.07195 2.69276 2.66616 2.06897 2.07621 2.08345 2.08498 2.08809 2.09290 2.08010 2.08800 2.09111 2.08011 2.01532 1.99757 1.99873 1.98681 1.98263 1.98286 1.94210 1.90533 1.82959 1.94030 1.86276 1.98115 2.03484 1.85399 1.84226 1.92581 1.92033 1.87891 2.10589 2.11409 2.06312 1.94374 1.92385 1.90986 1.90006 1.89307 1.89228 2.14474 1.98766 2.15045 2.11595 2.10884 2.05840 2.11099 2.08624 2.08580 2.06043 2.12860 2.09321 2.10242 2.11990 2.06075 2.13513 2.06782 2.07967 1.82683 1.92231 1.91876 1.94489 1.94387 1.90614 1.93877 1.92132 1.84052 1.91312 1.93116 1.91798 1.93745 1.92038 1.83991 1.91592 1.93087 1.91817 -0.01635 3.09828 3.10861 1.01612 -1.08510 2.06915 -1.11927 1.01539 -1.10696 3.10825 -1.12081 2.05752 1.00549 -1.11888 3.09693 1.17034 -0.97762 -3.10574 -1.13571 2.99951 0.87139 3.07953 0.92578 -1.06620 -1.07587 3.05357 1.06159 1.09308 -1.06066 -3.05265 -3.12351 -1.01262 1.06686 1.01064 3.12153 -1.08217 -1.08966 1.02123 3.10071 2.30487 -0.86379 -1.91656 1.19797 0.22707 -2.94159 -1.47225 1.65431 0.64399 -2.51264 2.71471 -0.44191 3.12295 -0.01643 -0.00403 3.13977 3.13607 0.01398 -0.02020 3.14090 3.13470 0.03895 -0.00905 -3.10479 0.00927 -3.11545 3.13136 0.00665 0.03525 3.13986 3.12915 -0.04942 3.13174 0.02569 -0.02618 -3.13223 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000013 0.006672 0.001191 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.099995e-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 1 1 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 11 11 12 12 13 14 14 16 16 16 17 17 17 18 18 18 10 16 10 13 17 15 18 6 24 25 7 9 10 8 19 20 11 12 21 22 23 13 26 14 27 15 15 28 29 30 31 32 33 34 35 36 37 1.385 1.4852 1.2559 1.4173 1.4808 1.4163 1.4823 1.4797 1.0242 1.0257 1.5926 1.5387 1.5408 1.5198 1.1065 1.1076 1.4186 1.4195 1.1009 1.1016 1.1073 1.4095 1.0963 1.4113 1.0964 1.4249 1.4109 1.0948 1.0987 1.1025 1.1033 1.1049 1.1075 1.1007 1.1049 1.1066 1.1007 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 13 15 6 6 24 5 5 5 7 7 9 6 6 6 8 8 19 7 7 11 6 6 6 21 21 22 1 1 2 8 8 13 8 8 14 3 3 11 12 12 15 4 4 13 1 1 1 29 29 30 3 3 3 32 32 33 4 4 4 35 35 36 1 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 16 17 18 24 25 25 7 9 10 9 10 10 8 19 20 19 20 20 11 12 12 21 22 23 22 23 23 2 6 6 13 26 26 14 27 27 11 15 15 15 28 28 13 14 14 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 115.4633 114.4459 114.51 113.8214 113.5837 113.586 111.2735 109.1576 104.8169 111.1782 106.7461 113.507 116.5723 106.234 105.5605 110.3448 110.0245 107.6533 120.6608 121.1218 118.2118 111.3705 110.2262 109.4314 108.8631 108.4611 108.4214 122.8875 113.883 123.2107 121.231 120.8277 117.9413 120.949 119.5326 119.509 118.0509 121.9615 119.933 120.4578 121.4601 118.0753 122.3338 118.4745 119.159 104.6655 110.131 109.9406 111.4329 111.381 109.2184 111.0819 110.0791 105.4562 109.6242 110.6428 109.8891 111.0049 110.0264 105.4209 109.7844 110.6267 109.9007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 10 10 10 17 17 13 13 13 18 18 15 15 15 24 24 24 25 25 25 5 5 5 9 9 9 10 10 10 5 5 5 7 7 7 10 10 10 5 5 7 7 9 9 6 6 19 19 20 20 7 7 12 12 7 7 11 11 8 8 26 26 8 8 27 27 3 3 11 11 12 12 28 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 10 10 16 16 16 13 13 17 17 17 15 15 18 18 18 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 2 6 29 30 31 11 15 32 33 34 13 14 35 36 37 7 9 10 7 9 10 8 19 20 8 19 20 8 19 20 21 22 23 21 22 23 21 22 23 1 2 1 2 1 2 11 12 11 12 11 12 13 26 13 26 14 27 14 27 3 15 3 15 15 28 15 28 4 14 4 14 4 13 4 -0.9171 177.5489 178.2332 58.3506 -62.0428 118.5575 -64.1325 58.126 -63.485 178.0333 -64.2094 117.889 57.5603 -64.1658 177.3857 67.0582 -56.013 -177.9285 -65.0078 171.9211 50.0055 176.4657 53.0641 -61.0747 -61.6287 174.9697 60.831 62.6537 -60.7479 -174.8867 -178.9406 -57.9987 61.1508 57.9315 178.8733 -61.9772 -62.432 58.5099 177.6594 131.9514 -49.5882 -109.9159 68.5444 12.9235 -168.6161 -84.3423 94.7882 36.9118 -143.9577 155.557 -25.3126 178.919 -0.9563 -0.2363 179.8884 179.6949 0.8131 -1.1539 179.9643 179.6022 2.2356 -0.5191 -177.8856 0.531 -178.5035 179.413 0.3785 2.0195 179.9073 179.28 -2.8322 179.44 1.4703 -1.4934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 234.14339999999987 AuxInfo=1/0/N:9,18,17,16,12,14,11,7,8,15,13,10,6,5,2,4,3,1/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.1/rA:37OO1OONCCC3CC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s6;s1s2s6;s8;s8;s3s11;s12;s4s13s14;s1;s3;s4;s7;s7;s9;s9;s9;s5;s5;s11;s12;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.298298 0.000000 4.795820 5.442317 0.000000 5.788643 7.150593 2.779647 0.000000 3.549533 2.732212 6.868821 7.860497 0.000000 2.390563 2.442612 5.654208 6.471028 1.474674 0.000000 3.257422 3.219219 4.881120 5.643039 2.433629 1.547756 0.000000 3.238552 3.875582 3.639734 4.131024 3.826527 2.593340 1.512022 0.000000 2.731992 3.670298 6.369157 6.600856 2.423873 1.535158 2.571719 3.205726 0.000000 1.365417 1.226404 5.147790 6.422983 2.393285 1.533625 2.530166 3.079241 2.558670 0.000000 3.320131 3.791329 2.381323 3.663909 4.598844 3.406463 2.499973 1.384554 4.244145 3.285357 0.000000 3.966390 5.071642 4.152007 3.655057 4.671591 3.406838 2.499923 1.384718 3.421176 4.100443 2.416047 0.000000 4.106002 4.961617 1.362235 2.394406 5.927791 4.641544 3.781746 2.398025 5.228644 4.425201 1.394889 2.789812 0.000000 4.644136 5.997053 3.663995 2.380967 5.984315 4.641736 3.781627 2.398054 4.585791 5.059845 2.789811 1.394777 2.416132 0.000000 4.704392 5.950863 2.394297 1.362094 6.516895 5.149233 4.280996 2.768974 5.370917 5.194847 2.416016 2.415965 1.394936 1.394956 0.000000 1.431206 2.703590 4.779709 6.105671 4.713782 3.719327 4.485114 4.295084 4.134960 2.369169 3.951123 5.067746 4.474706 5.485778 5.221481 0.000000 4.604181 5.448163 1.426232 3.404940 7.268932 6.025101 5.591615 4.441270 6.652600 5.210217 3.218178 4.964741 2.378119 4.466357 3.232816 4.191983 0.000000 7.033876 8.170430 3.405055 1.426265 8.768039 7.459202 6.418352 4.945506 7.681620 7.517851 4.466937 4.456364 3.233098 3.218586 2.378154 7.381909 4.276142 0.000000 3.752999 3.048648 4.860546 6.065328 2.614718 2.181974 1.100484 2.119404 3.508890 2.786056 2.603154 3.320206 3.967963 4.471185 4.727820 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0.91148 0.81632 0.85397 0.01089 0.02331 0.11858 1.17434 0.81399 0.75176 0.52790 0.91624 0.88792 0.83601 0.08438 0.14196 0.22872 1.17432 0.81387 0.76722 0.30856 0.79932 0.92773 0.85875 0.00375 0.04144 0.12304 1.17427 0.81431 0.75030 0.66219 0.97923 0.70808 0.98218 0.20380 0.05629 0.19438 1.17431 0.81430 0.74842 0.67335 0.97009 0.79379 0.89502 0.18918 0.10547 0.16440 1.17431 0.81432 0.74853 0.67087 0.82403 0.93958 0.89528 0.12359 0.17514 0.16667 0.51582 0.25943 0.51559 0.26464 0.51200 0.23171 0.51077 0.24070 0.51444 0.28884 0.51078 0.23693 0.50737 0.22478 0.51645 0.20990 0.52097 0.23594 0.51676 0.23467 0.51601 0.24792 0.51437 0.24208 0.51456 0.25277 0.51697 0.24941 0.52157 0.27060 0.51724 0.24911 0.51716 0.24818 0.51931 0.26760 0.51763 0.25157 1.7707 -1.1608 0.7235 2.2375 -114.7134 -92.2560 -108.1654 4.7555 -1.4390 6.6333 -9.6685 12.7890 -3.1205 4.7555 -1.4390 6.6333 122.8519 13.0283 -7.0495 3.6853 -38.9955 -5.4199 -19.0044 -1.9582 17.8928 -17.4496 -4476.4830 -1398.1744 -563.4577 -34.5832 -39.8457 31.9587 12.6625 26.0296 10.3836 -916.6881 -828.9690 -339.0124 67.5597 -3.9484 -8.5300 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.14339999999987 AuxInfo=1/0/N:9,18,17,16,12,14,11,7,8,15,13,10,6,5,2,4,3,1/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.1/rA:37OO1OONCCC3CC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s6;s1s2s6;s8;s8;s3s11;s12;s4s13s14;s1;s3;s4;s7;s7;s9;s9;s9;s5;s5;s11;s12;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.320496 0.000000 4.953532 5.212191 0.000000 6.246527 7.155389 2.932983 0.000000 3.496048 2.828164 6.993712 8.079709 0.000000 2.453640 2.463996 5.717832 6.658506 1.479680 0.000000 3.435327 3.079103 4.975553 5.792048 2.536931 1.592645 0.000000 3.525445 3.726531 3.738350 4.272267 3.922090 2.648005 1.519825 0.000000 2.735728 3.752544 6.290069 6.647954 2.459964 1.538709 2.583566 3.170582 0.000000 1.385017 1.255936 5.110130 6.595474 2.393658 1.540801 2.514895 3.092114 2.575456 0.000000 3.510755 3.569743 2.423681 3.764941 4.715603 3.451308 2.553702 1.418634 4.159670 3.243382 0.000000 4.387144 5.041297 4.237389 3.729291 4.826895 3.548411 2.560240 1.419465 3.493894 4.225925 2.435423 0.000000 4.350699 4.784237 1.417318 2.488993 6.055615 4.711119 3.855514 2.464263 5.153594 4.425972 1.409471 2.820831 0.000000 5.104386 5.975050 3.757818 2.429388 6.149700 4.791819 3.859657 2.463164 4.645443 5.203295 2.816291 1.411311 2.445372 0.000000 5.108730 5.885295 2.485391 1.416330 6.685864 5.284661 4.376322 2.856501 5.378297 5.303799 2.453812 2.449692 1.424890 1.410863 0.000000 1.485177 2.720672 4.882651 6.600143 4.700253 3.816591 4.646248 4.562305 4.215842 2.427501 4.106149 5.487030 4.701473 5.967507 5.642343 0.000000 5.124536 5.840501 1.480752 3.111184 7.755339 6.416079 5.957934 4.709321 6.771844 5.640906 3.495619 5.053191 2.436892 4.399621 3.099885 4.776189 0.000000 7.314271 7.880808 3.115971 1.482282 8.967740 7.617199 6.564638 5.084888 7.812220 7.509413 4.404762 4.697164 3.107804 3.497577 2.438244 7.562616 3.501666 0.000000 3.858537 2.777819 5.017547 6.268631 2.686506 2.178587 1.106519 2.168781 3.502192 2.697616 2.728949 3.398801 4.108516 4.578736 4.871262 4.851486 6.132320 6.845034 0.000000 4.338150 4.049992 5.829362 6.253051 2.739526 2.170173 1.107581 2.165507 2.772363 3.449304 3.429552 2.684147 4.606594 4.076704 4.869369 5.647296 6.847443 7.016246 1.787299 0.000000 2.623809 4.102040 5.643805 5.733385 3.428257 2.194114 2.822458 2.834713 1.100892 2.869110 3.727545 2.899147 4.480964 3.835134 4.548910 4.025936 6.001373 6.982665 3.834357 3.128451 0.000000 2.744569 3.966723 6.999465 7.463294 2.697328 2.180189 3.545177 4.173536 1.101609 2.821505 5.006907 4.532851 5.970164 5.594510 6.249884 4.109401 7.327042 8.681060 4.336513 3.780304 1.791560 0.000000 3.834108 4.602361 6.978944 7.043675 2.713006 2.174241 2.828651 3.531324 1.107282 3.520480 4.748371 3.587653 5.732602 4.822794 5.779864 5.317329 7.561618 8.182383 3.784383 2.561344 1.791662 1.791796 0.000000 4.353455 3.822764 7.652998 8.473976 1.024186 2.112478 2.846602 4.282676 2.686960 3.334385 5.284551 4.978580 6.602840 6.364596 7.077988 5.643157 8.472741 9.365036 3.093665 2.629242 3.717002 2.985979 2.505238 0.000000 3.842527 2.495178 7.007185 8.406219 1.025727 2.110932 2.828071 4.234364 3.382021 2.553358 4.817377 5.326969 6.209095 6.617994 7.006076 4.824953 7.849187 9.167095 2.554031 3.159663 4.256357 3.621159 3.694970 1.715157 0.000000 3.381244 2.873789 2.605040 4.638246 4.559608 3.485063 2.779755 2.192838 4.495766 2.924439 1.096339 3.440419 2.153295 3.912198 3.433959 3.735404 3.678367 5.121088 2.575357 3.792396 4.253482 5.221592 5.185312 5.262597 4.448671 0.000000 4.867390 5.545287 5.333792 4.600318 4.739022 3.632464 2.767347 2.179749 3.308593 4.639379 3.431868 1.096419 3.917229 2.172164 3.438131 6.126980 6.118165 5.580762 3.718706 2.467881 2.858322 4.358801 3.069025 4.672502 5.365727 4.354558 0.000000 5.985864 7.002927 4.635289 2.616464 6.957772 5.633332 4.749824 3.462078 5.269026 6.160444 3.910852 2.191649 3.428098 1.094841 2.154798 6.877613 5.126682 3.677980 5.532103 4.789966 4.416313 6.187641 5.299279 7.068521 7.504284 5.006492 2.522855 0.000000 2.058899 3.785166 5.188967 6.592049 5.480004 4.512088 5.370257 5.112994 4.572360 3.303679 4.681088 5.817051 5.033923 6.129316 5.792681 1.098676 4.788432 7.658119 5.725494 6.314037 4.203735 4.360233 5.669312 6.360258 5.737369 4.494417 6.437993 6.932610 0.000000 2.132685 2.673380 5.768824 7.659035 4.722740 4.161988 5.159617 5.336519 4.692621 2.707180 4.928251 6.364853 5.651387 6.961029 6.665935 1.102500 5.712755 8.568034 5.222817 6.139282 4.726508 4.420499 5.773340 5.708780 4.713166 4.394300 6.941129 7.891962 1.818745 0.000000 2.130892 2.732125 4.003141 6.065411 5.112116 4.149939 4.625775 4.345695 4.766468 2.731261 3.573960 5.356336 4.052538 5.706481 5.160014 1.103302 3.948318 6.869936 4.682312 5.701344 4.496282 4.874966 5.828021 6.065637 5.100759 3.064492 6.146589 6.678098 1.818846 1.798216 0.000000 5.666095 6.639236 2.142567 2.417760 8.292994 6.882151 6.381078 5.003827 7.031401 6.275159 3.981346 5.036335 2.719884 4.123422 2.836377 5.462017 1.104948 2.941540 6.698135 7.164664 6.144573 7.613857 7.743470 8.933814 8.494963 4.412982 6.050787 4.646741 5.324451 6.470876 4.770402 0.000000 4.287992 5.237509 2.131947 3.758298 7.221469 5.897649 5.709565 4.605212 6.192600 4.981811 3.474791 5.055212 2.745674 4.602066 3.502327 3.800476 1.107494 4.432305 5.940238 6.660482 5.443039 6.615976 7.078410 7.996139 7.350909 3.560383 6.069767 5.378053 3.718283 4.750116 3.049949 1.808155 0.000000 5.911562 6.410293 2.067128 3.920406 8.551603 7.279338 6.814602 5.632208 7.745498 6.384782 4.323866 6.066502 3.331531 5.414421 4.063391 5.356941 1.100743 3.970970 6.859101 7.738896 7.024989 8.268696 8.564118 9.313902 8.547934 4.311164 7.146718 6.127445 5.390003 6.182620 4.427470 1.813866 1.807659 0.000000 7.097524 7.440619 2.422443 2.142917 8.817454 7.512311 6.470789 5.055811 7.898427 7.232301 4.120301 4.978200 2.840851 3.975417 2.716487 7.193113 2.946166 1.104904 6.594391 7.046826 7.139580 8.741538 8.364321 9.301110 8.903356 4.631019 5.962435 4.405830 7.372692 8.137872 6.383213 2.685808 3.978791 3.216701 0.000000 7.763295 8.168048 3.770169 2.131905 9.002635 7.721239 6.508039 5.092726 7.944536 7.799269 4.614310 4.599805 3.516512 3.475937 2.751458 8.167216 4.436105 1.106552 6.763769 6.812067 7.183818 8.893721 8.181004 9.299307 9.196275 5.378281 5.370251 3.547246 8.351196 9.149901 7.500675 3.975770 5.329255 4.925432 1.809129 0.000000 8.125676 8.835353 3.919091 2.067976 9.967799 8.585389 7.598122 6.099153 8.685389 8.436972 5.417491 5.624927 4.067649 4.330617 3.331732 8.289192 3.963225 1.100746 7.916265 8.044217 7.793614 9.511962 9.064502 10.371261 10.196633 6.119442 6.461500 4.321747 8.273143 9.315444 7.604517 3.203408 4.913477 4.291851 1.813656 1.807018 0.000000 0.7089180 0.2535252 0.2131994 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= 214 214 214 214 214 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 10731 NPrTT= 54391 LenC2= 9704 LenP2D= 31434. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 5.03D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 214 214 214 214 214 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -860.912934884062 -860.942687813884 -0.029752929822 -861.157676063989 -0.214988250105 -860.290927126627 0.866748937362 -861.180161670189 -0.889234543562 -861.271223279383 -0.091061609194 -861.272681674781 -0.001458395398 -861.272810469387 -0.000128794606 -861.272832336958 -0.000021867570 -861.272804522839 0.000027814118 -861.272804195136 0.000000327703 -861.272805048690 -0.000000853554 -861.272805118930 -0.000000070240 -861.272805186821 -0.000000067891 -861.272805188861 -0.000000002040 -861.272805189010 -0.000000000149 -861.272805189038 -0.000000000028 -861.272805189052 -0.000000000013 -861.272805189 18 8.584780626158e+02 -4.836211023069e+03 1.704801763848e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290340124. IVT= 164248 IEndB= 164248 NGot= 4160749568 MDV= 3875661065 LenX= 3875661065 LenY= 3875613100 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.96664812e-01 -4.56701104e-01 2.84628802e-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 8 8 8 8 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 1 0.005320888 -0.013477996 0.011573292 -0.010853322 0.026166699 -0.023755178 0.025738796 0.011290049 -0.029491249 0.018531320 0.020224648 0.030875990 -0.012043880 -0.002226796 -0.003579333 -0.013895021 -0.008037181 0.000649938 0.020334944 0.001876064 -0.005111210 -0.032227625 -0.008710228 -0.011839257 0.005895871 0.004144004 0.006881395 0.008812509 -0.034256049 0.010321012 0.004954701 0.007960141 -0.001465433 0.010351397 -0.009713969 0.011426256 -0.016707975 -0.002109647 0.000744638 -0.001287252 -0.011253869 0.005269215 -0.006870571 -0.014333073 -0.000231872 0.005944760 0.021521357 0.007260851 0.001592421 0.011760265 0.008704543 0.012149243 -0.003094603 -0.009357410 -0.006017253 0.005261697 -0.003039839 -0.005889340 -0.005209110 0.004531941 0.005075482 0.001328572 0.000356704 -0.004619067 0.002109647 -0.000814038 -0.001487712 -0.006359171 -0.003876665 -0.003979112 -0.010976859 0.004862246 -0.003942605 0.011720421 -0.007157777 -0.001882052 0.004320006 -0.004349513 -0.004517676 -0.004743977 0.000711458 0.006009267 -0.001546778 0.003575598 0.002861453 -0.003959341 0.004684438 -0.005269956 0.005609195 -0.001651621 -0.000715157 0.004551995 -0.006377102 0.001443240 -0.000719421 0.008860970 -0.010091948 0.004172209 0.002321638 0.003454214 0.002287907 -0.003968769 0.000259410 0.001805118 -0.008935575 0.000356873 -0.009799656 -0.002883399 0.003210737 0.002417731 0.004273120 0.034256049 0.010473952 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -861.298503450264 -861.298515059212 -0.000011608948 -861.298514903645 0.000000155567 -861.298515123374 -0.000000219729 -861.298515130861 -0.000000007487 -861.298515132373 -0.000000001512 -861.298515132516 -0.000000000143 -861.298515132539 -0.000000000022 -861.298515133 8 8.571772457732e+02 -4.785163880286e+03 1.680278214234e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290340124. IVT= 164248 IEndB= 164248 NGot= 4160749568 MDV= 3875661065 LenX= 3875661065 LenY= 3875613100 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= 23871 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.811021 -18.780330 -18.779796 -18.759518 -13.975530 -10.025118 -9.958590 -9.957663 -9.957477 -9.951716 -9.940955 -9.939169 -9.914492 -9.906086 -9.904310 -9.902670 -9.902126 -9.881356 -1.011438 -0.961990 -0.942111 -0.930914 -0.816478 -0.776739 -0.710342 -0.682544 -0.681248 -0.653044 -0.636102 -0.622298 -0.602013 -0.569742 -0.549342 -0.521594 -0.497501 -0.469544 -0.460573 -0.442898 -0.441087 -0.434849 -0.418678 -0.409122 -0.404891 -0.403879 -0.401675 -0.399250 -0.386110 -0.380602 -0.378221 -0.371259 -0.357847 -0.340890 -0.335766 -0.333679 -0.332391 -0.316137 -0.314740 -0.306434 -0.299070 -0.295416 -0.282003 -0.258644 -0.250086 -0.229002 -0.226922 -0.208223 -0.200097 -0.178433 -0.049840 -0.035269 -0.033368 0.031606 0.038535 0.056298 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5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13241 0.85924 0.95225 0.90331 1.22844 1.03208 1.15245 0.44237 0.22437 0.33195 1.13252 0.85915 0.97308 0.86322 1.04177 1.23228 1.10523 0.38481 0.36969 0.29759 1.13234 0.85941 0.94062 0.91820 1.29069 1.02317 1.11035 0.43285 0.23343 0.36534 1.13234 0.85941 0.94072 0.91644 0.95939 1.35182 1.11301 0.17928 0.47975 0.36902 1.15929 0.83114 0.82824 0.79487 1.01780 1.00385 1.05949 0.32931 0.22628 0.33992 1.17445 0.81394 0.73758 0.50493 0.80454 0.84208 0.88417 -0.04685 0.10167 0.00455 1.17431 0.81405 0.72163 0.70874 0.85568 0.91083 0.89639 0.08452 0.25493 0.19755 1.17439 0.81398 0.75448 0.39247 0.88565 0.88445 0.81423 -0.10244 -0.23091 0.05175 1.17422 0.81425 0.72493 0.70434 0.94537 0.90631 0.86629 0.25637 0.18437 0.13690 1.17467 0.81376 0.80913 0.26465 0.71494 0.91712 0.79047 0.17784 0.03839 0.06828 1.17434 0.81392 0.74703 0.59373 0.89039 0.90566 0.83384 0.13745 0.18807 0.25225 1.17438 0.81404 0.74927 0.56390 0.89917 0.90171 0.81563 0.11139 0.19147 0.19979 1.17442 0.81390 0.76494 0.34610 0.90156 0.78453 0.85300 -0.02343 0.02448 0.14144 1.17437 0.81403 0.75044 0.55279 0.91106 0.88469 0.82441 0.07002 0.13723 0.23124 1.17441 0.81395 0.76424 0.35674 0.77298 0.91557 0.85215 0.00644 0.01309 0.15000 1.17437 0.81428 0.75127 0.67945 0.97194 0.67495 0.98193 0.19891 0.06202 0.20054 1.17438 0.81430 0.74632 0.69666 0.95139 0.85365 0.82061 0.19843 0.14373 0.13028 1.17438 0.81432 0.74655 0.69614 0.82492 0.97200 0.82887 0.13331 0.20540 0.13492 0.51078 0.25617 0.51252 0.28090 0.50930 0.24224 0.50849 0.24669 0.51045 0.30138 0.50164 0.23347 0.49614 0.21374 0.51013 0.21879 0.51610 0.25163 0.51164 0.24090 0.51322 0.25406 0.50918 0.24260 0.50969 0.24989 0.50945 0.23519 0.51318 0.27104 0.51408 0.25567 0.50965 0.23663 0.51275 0.26447 0.51420 0.25718 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 O O O O 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 H -0.258887 -0.259334 -0.306409 -0.301176 -0.590196 0.178935 -0.618631 0.561952 -0.713344 0.230756 -0.536686 -0.420745 0.219056 -0.350296 0.180437 -0.509656 -0.529744 -0.530807 0.233052 0.206580 0.248458 0.244817 0.188172 0.264891 0.290120 0.271076 0.232269 0.247462 0.232724 0.248212 0.240426 0.255360 0.215777 0.230248 0.253726 0.222783 0.228618 0.00000 5.03429341e-01 -1.55057212e-01 3.28531084e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2796 -0.3941 0.8350 1.5780 -104.5427 -92.4921 -111.9214 7.9470 -1.7012 7.6627 -1.5573 10.4933 -8.9360 7.9470 -1.7012 7.6627 96.1129 26.2180 -2.0619 -9.3132 -11.3289 -21.8345 -10.6102 0.6724 22.1674 -11.7214 -4530.3492 -1416.9587 -554.1367 52.7162 -33.2982 -18.2434 11.9474 -4.5186 5.8013 -931.5793 -894.5931 -353.5870 77.7696 -9.6872 -10.5278 0 -861.2985151 9.272E-9 2.879E-5 -1.1578316,7.8015201,-6.6436885,5.9083931,-1.2648277,5.6970613 C01 [X(C13H19N1O4)] 0.5034293 -0.1550572 0.3285311 @ 0.000035167 0.000087452 0.000039866 -0.000006450 0.000035428 -0.000020107 0.000004911 -0.000009265 0.000051253 0.000002448 0.000007182 -0.000049114 0.000041008 -0.000015799 -0.000016734 -0.000095564 0.000007519 -0.000028675 0.000057573 0.000030247 0.000010241 -0.000063665 0.000008394 -0.000041550 0.000015844 -0.000006487 0.000043793 -0.000006933 -0.000079230 -0.000012615 0.000004882 -0.000033137 0.000020533 0.000056637 -0.000001987 0.000020641 -0.000012560 0.000061595 -0.000051917 -0.000044306 -0.000014011 -0.000018347 0.000050876 -0.000021805 0.000030418 -0.000010057 -0.000085306 0.000031885 -0.000005715 -0.000014179 -0.000072847 -0.000016181 0.000003096 0.000065452 -0.000005368 0.000013707 -0.000000052 -0.000008146 -0.000008983 -0.000002579 0.000003929 -0.000002335 -0.000009170 -0.000000842 -0.000007482 -0.000003312 -0.000005302 -0.000011739 -0.000009979 0.000001951 0.000008552 0.000014238 -0.000000911 0.000021232 0.000021866 -0.000004455 0.000021362 -0.000001746 -0.000005353 -0.000005469 -0.000006713 0.000014516 -0.000002871 -0.000007519 0.000003216 -0.000001815 0.000012922 -0.000000371 0.000013148 0.000001116 0.000002875 0.000009305 -0.000001137 0.000003560 -0.000004219 0.000023327 -0.000002689 -0.000003323 0.000029910 -0.000003037 0.000002252 0.000002364 0.000000268 0.000001859 -0.000025550 -0.000003078 0.000000681 -0.000034372 0.000001323 -0.000003569 -0.000005788 234.14339999999987 AuxInfo=1/0/N:9,18,17,16,12,14,11,7,8,15,13,10,6,5,2,4,3,1/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.1/rA:37OO1OONCCC3CC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s6;s1s2s6;s8;s8;s3s11;s12;s4s13s14;s1;s3;s4;s7;s7;s9;s9;s9;s5;s5;s11;s12;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000088218 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C13H19NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 234.14339999999987 0 1 AuxInfo=1/0/N:9,18,17,16,12,14,11,7,8,15,13,10,6,5,2,4,3,1/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.1/rA:37OO1OONCCC3CC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s6;s1s2s6;s8;s8;s3s11;s12;s4s13s14;s1;s3;s4;s7;s7;s9;s9;s9;s5;s5;s11;s12;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11685.inp" -scrdir="/scratch/" chk=000088218-Freq.chk nprocshared=8 mem=31GB #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 000088218 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 16 16 16 16 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 1 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 0 0 0 0 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 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 (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| 0.000113 0.000033 0.075727 0.013737 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.166864e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1386.4099265392 218 508 218 68 68 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 37 37 37 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 0 234.14339999999987 AuxInfo=1/0/N:9,18,17,16,12,14,11,7,8,15,13,10,6,5,2,4,3,1/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.1/rA:37OO1OONCCC3CC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s6;s1s2s6;s8;s8;s3s11;s12;s4s13s14;s1;s3;s4;s7;s7;s9;s9;s9;s5;s5;s11;s12;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.320496 0.000000 4.953533 5.212192 0.000000 6.246527 7.155389 2.932983 0.000000 3.496048 2.828164 6.993712 8.079709 0.000000 2.453641 2.463996 5.717832 6.658506 1.479680 0.000000 3.435328 3.079103 4.975552 5.792047 2.536932 1.592645 0.000000 3.525446 3.726531 3.738350 4.272267 3.922090 2.648005 1.519824 0.000000 2.735728 3.752543 6.290069 6.647954 2.459964 1.538709 2.583566 3.170582 0.000000 1.385016 1.255936 5.110131 6.595474 2.393657 1.540801 2.514896 3.092114 2.575455 0.000000 3.510755 3.569743 2.423681 3.764941 4.715603 3.451308 2.553701 1.418634 4.159670 3.243382 0.000000 4.387145 5.041297 4.237389 3.729290 4.826895 3.548411 2.560239 1.419465 3.493895 4.225925 2.435423 0.000000 4.350700 4.784237 1.417317 2.488992 6.055615 4.711119 3.855514 2.464264 5.153595 4.425973 1.409472 2.820831 0.000000 5.104387 5.975050 3.757818 2.429387 6.149701 4.791820 3.859657 2.463165 4.645443 5.203296 2.816291 1.411311 2.445372 0.000000 5.108730 5.885295 2.485391 1.416330 6.685864 5.284661 4.376321 2.856501 5.378297 5.303799 2.453811 2.449692 1.424890 1.410863 0.000000 1.485177 2.720672 4.882652 6.600143 4.700252 3.816591 4.646248 4.562305 4.215842 2.427501 4.106149 5.487030 4.701473 5.967507 5.642343 0.000000 5.124536 5.840502 1.480753 3.111183 7.755340 6.416079 5.957934 4.709321 6.771844 5.640906 3.495619 5.053191 2.436892 4.399621 3.099884 4.776189 0.000000 7.314271 7.880808 3.115970 1.482283 8.967741 7.617200 6.564638 5.084889 7.812220 7.509413 4.404762 4.697163 3.107803 3.497577 2.438245 7.562616 3.501666 0.000000 3.858537 2.777819 5.017547 6.268631 2.686506 2.178587 1.106519 2.168780 3.502191 2.697616 2.728949 3.398800 4.108516 4.578736 4.871261 4.851486 6.132320 6.845034 0.000000 4.338150 4.049991 5.829362 6.253050 2.739527 2.170173 1.107581 2.165507 2.772363 3.449303 3.429552 2.684147 4.606594 4.076704 4.869368 5.647295 6.847443 7.016246 1.787299 0.000000 2.623809 4.102040 5.643805 5.733384 3.428257 2.194113 2.822458 2.834713 1.100892 2.869110 3.727545 2.899147 4.480965 3.835134 4.548910 4.025936 6.001373 6.982665 3.834356 3.128451 0.000000 2.744570 3.966723 6.999465 7.463293 2.697328 2.180189 3.545177 4.173536 1.101609 2.821505 5.006906 4.532852 5.970165 5.594511 6.249883 4.109401 7.327042 8.681060 4.336513 3.780304 1.791560 0.000000 3.834108 4.602361 6.978944 7.043674 2.713006 2.174241 2.828652 3.531323 1.107282 3.520480 4.748371 3.587653 5.732603 4.822794 5.779864 5.317328 7.561618 8.182384 3.784383 2.561344 1.791661 1.791796 0.000000 4.353455 3.822763 7.652998 8.473976 1.024186 2.112478 2.846603 4.282675 2.686960 3.334384 5.284551 4.978580 6.602840 6.364596 7.077988 5.643157 8.472741 9.365036 3.093664 2.629241 3.717002 2.985979 2.505239 0.000000 3.842527 2.495178 7.007185 8.406219 1.025727 2.110933 2.828071 4.234363 3.382020 2.553358 4.817377 5.326970 6.209096 6.617994 7.006075 4.824953 7.849187 9.167095 2.554031 3.159663 4.256357 3.621159 3.694970 1.715157 0.000000 3.381244 2.873789 2.605040 4.638246 4.559608 3.485064 2.779755 2.192838 4.495766 2.924439 1.096339 3.440419 2.153295 3.912198 3.433958 3.735404 3.678367 5.121088 2.575357 3.792396 4.253482 5.221592 5.185312 5.262597 4.448671 0.000000 4.867390 5.545287 5.333792 4.600318 4.739023 3.632464 2.767347 2.179749 3.308593 4.639379 3.431869 1.096420 3.917230 2.172165 3.438131 6.126980 6.118165 5.580763 3.718706 2.467881 2.858322 4.358801 3.069025 4.672502 5.365727 4.354558 0.000000 5.985864 7.002926 4.635288 2.616464 6.957772 5.633332 4.749823 3.462078 5.269026 6.160443 3.910851 2.191649 3.428098 1.094840 2.154798 6.877613 5.126681 3.677980 5.532102 4.789965 4.416313 6.187640 5.299279 7.068521 7.504284 5.006491 2.522855 0.000000 2.058899 3.785166 5.188968 6.592049 5.480004 4.512088 5.370257 5.112995 4.572360 3.303679 4.681088 5.817051 5.033924 6.129316 5.792681 1.098675 4.788433 7.658120 5.725494 6.314036 4.203736 4.360233 5.669312 6.360258 5.737369 4.494417 6.437994 6.932610 0.000000 2.132685 2.673381 5.768825 7.659034 4.722740 4.161989 5.159617 5.336520 4.692621 2.707180 4.928251 6.364853 5.651387 6.961030 6.665935 1.102500 5.712754 8.568034 5.222817 6.139282 4.726509 4.420499 5.773340 5.708780 4.713166 4.394300 6.941129 7.891962 1.818744 0.000000 2.130892 2.732126 4.003141 6.065410 5.112116 4.149939 4.625775 4.345695 4.766467 2.731261 3.573959 5.356336 4.052537 5.706481 5.160013 1.103303 3.948318 6.869936 4.682312 5.701344 4.496282 4.874966 5.828020 6.065637 5.100759 3.064491 6.146588 6.678097 1.818846 1.798216 0.000000 5.666095 6.639236 2.142567 2.417759 8.292993 6.882151 6.381078 5.003828 7.031401 6.275159 3.981345 5.036334 2.719884 4.123422 2.836377 5.462017 1.104948 2.941540 6.698134 7.164663 6.144573 7.613856 7.743469 8.933813 8.494963 4.412982 6.050787 4.646740 5.324451 6.470875 4.770402 0.000000 4.287992 5.237509 2.131947 3.758297 7.221469 5.897649 5.709565 4.605212 6.192599 4.981811 3.474790 5.055211 2.745674 4.602066 3.502326 3.800477 1.107494 4.432305 5.940237 6.660481 5.443039 6.615976 7.078409 7.996139 7.350909 3.560382 6.069767 5.378053 3.718283 4.750116 3.049948 1.808155 0.000000 5.911563 6.410294 2.067128 3.920406 8.551603 7.279338 6.814602 5.632208 7.745498 6.384783 4.323866 6.066501 3.331531 5.414421 4.063391 5.356941 1.100744 3.970970 6.859100 7.738896 7.024989 8.268696 8.564118 9.313902 8.547934 4.311163 7.146719 6.127445 5.390004 6.182620 4.427470 1.813866 1.807659 0.000000 7.097524 7.440619 2.422442 2.142917 8.817454 7.512311 6.470788 5.055811 7.898427 7.232302 4.120301 4.978200 2.840851 3.975416 2.716487 7.193113 2.946165 1.104904 6.594390 7.046826 7.139580 8.741538 8.364321 9.301110 8.903356 4.631019 5.962435 4.405830 7.372693 8.137872 6.383212 2.685808 3.978791 3.216700 0.000000 7.763296 8.168049 3.770169 2.131905 9.002636 7.721239 6.508039 5.092727 7.944537 7.799270 4.614311 4.599805 3.516512 3.475937 2.751459 8.167217 4.436106 1.106552 6.763769 6.812067 7.183818 8.893721 8.181004 9.299308 9.196276 5.378281 5.370252 3.547247 8.351197 9.149902 7.500675 3.975770 5.329256 4.925433 1.809129 0.000000 8.125676 8.835353 3.919090 2.067976 9.967799 8.585389 7.598121 6.099154 8.685389 8.436973 5.417491 5.624927 4.067649 4.330617 3.331733 8.289192 3.963225 1.100746 7.916264 8.044217 7.793614 9.511961 9.064501 10.371261 10.196633 6.119442 6.461501 4.321747 8.273144 9.315443 7.604517 3.203407 4.913476 4.291851 1.813656 1.807019 0.000000 C13H19NO4 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 0 234.14339999999987 AuxInfo=1/0/N:9,18,17,16,12,14,11,7,8,15,13,10,6,5,2,4,3,1/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.1/rA:37OO1OONCCC3CC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s6;s1s2s6;s8;s8;s3s11;s12;s4s13s14;s1;s3;s4;s7;s7;s9;s9;s9;s5;s5;s11;s12;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7089181 0.2535252 0.2131994 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= 10731 NPrTT= 54391 LenC2= 9704 LenP2D= 31434. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 5.03D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 214 214 214 214 214 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -860.960580458534 -860.954517518358 0.006062940175 -861.168747460883 -0.214229942524 -861.011203026896 0.157544433987 -861.274210867879 -0.263007840983 -861.296273389134 -0.022062521255 -861.298154729610 -0.001881340477 -861.298411038230 -0.000256308619 -861.298421568776 -0.000010530546 -861.298424037481 -0.000002468705 -861.298501588932 -0.000077551451 -861.298501929538 -0.000000340606 -861.298501778583 0.000000150955 -861.298502011139 -0.000000232556 -861.298502021286 -0.000000010147 -861.298502021914 -0.000000000628 -861.298502021984 -0.000000000070 -861.298502022013 -0.000000000029 -861.298502022 18 8.571773428295e+02 -4.785164224786e+03 1.680278453395e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340488. IVT= 164612 IEndB= 164612 NGot= 4160749568 MDV= 3875660701 LenX= 3875660701 LenY= 3875612736 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= 23871 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 4160748976 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290186738. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.02D-14 1.00D-09 XBig12= 3.06D+02 6.91D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.02D-14 1.00D-09 XBig12= 7.53D+01 2.41D+00. 111 vectors produced by pass 2 Test12= 1.02D-14 1.00D-09 XBig12= 2.65D-01 4.21D-02. 111 vectors produced by pass 3 Test12= 1.02D-14 1.00D-09 XBig12= 1.69D-04 1.26D-03. 67 vectors produced by pass 4 Test12= 1.02D-14 1.00D-09 XBig12= 1.43D-08 8.42D-06. 3 vectors produced by pass 5 Test12= 1.02D-14 1.00D-09 XBig12= 9.10D-13 1.01D-07. 2 vectors produced by pass 6 Test12= 1.02D-14 1.00D-09 XBig12= 4.80D-16 1.36D-09. InvSVY: IOpt=1 It= 1 EMax= 8.95D-15 Solved reduced A of dimension 516 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 204.761 15.438 162.608 12.567 -9.067 120.538 323.391 31.246 285.717 42.710 -44.083 236.113 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2006.700S 2017-06-16T07:03:35.000+02:00 -18.81102 -18.78033 -18.77979 -18.75952 -13.97553 -10.02512 -9.95858 -9.95765 -9.95748 -9.95171 -9.94095 -9.93917 -9.91449 -9.90608 -9.90431 -9.90267 -9.90212 -9.88136 -1.01144 -0.96199 -0.94211 -0.93091 -0.81648 -0.77674 -0.71034 -0.68254 -0.68125 -0.65304 -0.63610 -0.62230 -0.60201 -0.56974 -0.54934 -0.52159 -0.49750 -0.46954 -0.46057 -0.44289 -0.44108 -0.43485 -0.41868 -0.40912 -0.40489 -0.40388 -0.40167 -0.39925 -0.38611 -0.38060 -0.37822 -0.37126 -0.35785 -0.34089 -0.33577 -0.33368 -0.33239 -0.31614 -0.31474 -0.30643 -0.29907 -0.29541 -0.28200 -0.25864 -0.25008 -0.22900 -0.22692 -0.20822 -0.20009 -0.17843 -0.04984 -0.03526 -0.03337 0.03161 0.03854 0.05630 0.06951 0.07673 0.08420 0.09735 0.11319 0.11819 0.11972 0.12725 0.13411 0.14188 0.14285 0.14743 0.15642 0.15904 0.16377 0.16503 0.16738 0.16972 0.17253 0.18157 0.18290 0.18523 0.18841 0.20059 0.20906 0.21221 0.21647 0.21932 0.22749 0.23931 0.24912 0.25429 0.26113 0.26347 0.26924 0.28066 0.29132 0.29940 0.30572 0.31031 0.31222 0.32092 0.32253 0.34050 0.34363 0.35385 0.36337 0.37071 0.37194 0.38076 0.39452 0.40376 0.41364 0.42332 0.42677 0.44318 0.44699 0.46333 0.47524 0.47755 0.48957 0.49378 0.50572 0.52212 0.52878 0.53910 0.56468 0.57697 0.58948 0.59491 0.61386 0.63077 0.64169 0.65388 0.66607 0.70788 0.71835 0.72502 0.75503 0.77857 0.79402 0.81388 0.83165 0.83774 0.84622 0.85019 0.86633 0.87341 0.89045 0.91178 0.91764 0.92918 0.93247 0.95422 0.96468 0.99134 0.99513 1.00307 1.01561 1.03440 1.04341 1.05520 1.06992 1.08014 1.10172 1.11531 1.12433 1.12863 1.13851 1.14513 1.15428 1.17392 1.17981 1.18400 1.20738 1.21572 1.29098 1.33197 1.36463 1.38218 1.44812 1.51349 1.71537 1.72522 1.76385 1.77876 22.30616 22.43843 22.51274 22.51409 22.53644 22.55200 22.58666 22.60859 22.64516 22.66260 22.68827 22.71728 22.79342 31.50037 41.52305 41.55168 41.56792 41.57459 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 O O O O 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 H -0.258917 -0.259330 -0.306406 -0.301183 -0.590184 0.178963 -0.618722 0.561984 -0.713352 0.230775 -0.536731 -0.420758 0.219031 -0.350338 0.180522 -0.509629 -0.529732 -0.530784 0.233073 0.206587 0.248457 0.244820 0.188173 0.264889 0.290118 0.271143 0.232267 0.247454 0.232719 0.248204 0.240426 0.255360 0.215767 0.230236 0.253705 0.222778 0.228614 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 O O O O N C C C C C C C C C C C C C -0.258917 -0.259330 -0.306406 -0.301183 -0.035177 0.178963 -0.179062 0.561984 -0.031903 0.230775 -0.265587 -0.188491 0.219031 -0.102884 0.180522 0.211719 0.171631 0.174314 0.00000 5.01273678e-01 -1.64286738e-01 3.27383961e-01 2.04760662e+02 1.54375603e+01 1.62607519e+02 1.25666204e+01 -9.06660746e+00 1.20537736e+02 -11.4507 0.0006 0.0008 0.0009 2.5427 8.3997 21.3334 31.7771 45.3047 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.9576 31.7007 45.2799 52.8895 76.8507 93.8550 105.7947 121.4046 134.2777 160.0006 162.4549 178.4141 191.4318 207.8120 233.1047 237.0433 253.8194 273.8728 283.9518 314.5745 329.5808 346.1893 363.4194 375.3925 417.8751 442.6230 470.5192 491.2107 542.4683 560.2295 575.1743 605.0393 635.8411 708.3459 726.2224 739.9540 757.6703 762.6326 827.9332 862.4649 886.0324 895.7466 919.8771 929.6474 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