Gaussian 09 GINC-KIMIK2027 CBGUSER 000272931 EM64L-G09RevD.01 13-Mar-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 285.1472031999998 0 1 AuxInfo=1/0/N:21,15,17,14,18,13,11,19,16,12,20,1,10,7,9,8,6,5,4,3,2/CRV:3.3,5.3,8.3,9.3,11.3,14.2,15.2,16.2/rA:35FOOOONN2N2N2NCCCCCC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;;;;s3;s2s6s11;s4s11;s2s13;s5s14;s6s8;s6s7;s7s16;s9s10s18;s1s8s9;s10;s11;s12;s13;s14;s15;s15;s3;s4;s17;s5;s10;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14379.inp" -scrdir="/scratch/" chk=000272931.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 000272931 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 19 16 16 16 16 14 14 14 14 14 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 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 13 13 14 14 15 15 16 17 18 21 21 21 20 12 14 11 28 13 29 15 31 12 16 17 17 18 16 20 19 20 19 21 32 12 13 22 23 14 24 15 25 26 27 18 30 19 33 34 35 1.3215 1.4343 1.4522 1.4251 0.9832 1.4283 1.0012 1.4352 0.9794 1.4741 1.4011 1.444 1.3317 1.4077 1.375 1.363 1.3878 1.3682 1.363 1.4754 1.0183 1.5575 1.5493 1.1116 1.1212 1.5513 1.1114 1.5357 1.1125 1.1092 1.1032 1.4377 1.0912 1.4321 1.108 1.1081 1.1001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 11 13 15 12 12 16 17 16 19 19 19 21 3 3 3 12 12 13 2 2 2 6 6 11 4 4 4 11 11 14 2 2 2 13 13 15 5 5 5 14 14 26 6 6 8 6 6 7 7 7 16 9 9 10 1 1 8 10 10 10 33 33 34 2 3 4 5 6 6 6 7 8 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 14 28 29 31 16 17 17 18 20 20 21 32 32 12 13 22 13 22 22 6 11 23 11 23 23 11 14 24 14 24 24 13 15 25 15 25 25 14 26 27 26 27 27 8 18 18 7 30 30 16 19 19 10 18 18 8 9 9 33 34 35 34 35 35 111.6351 110.5471 110.2047 110.8403 125.6591 128.1305 105.8371 106.0512 111.3666 116.996 121.9596 119.3818 118.6586 108.7762 105.9367 110.9501 104.7601 114.0953 111.833 108.6481 107.2135 104.306 110.6321 110.3602 115.2661 104.231 113.0743 109.2211 105.5339 111.8348 112.617 107.5675 106.7163 103.5542 114.7818 111.4249 111.9483 109.3879 103.5802 110.867 112.1021 111.6978 108.9268 129.3312 105.8947 124.7415 112.1571 120.611 127.2146 110.0504 132.1578 117.7909 119.9316 118.493 121.5753 115.0809 114.3138 130.6051 110.9408 110.9245 110.2578 106.4711 109.0791 109.0695 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 12 12 12 28 28 28 29 29 29 31 31 31 16 16 16 17 17 17 12 12 17 17 12 12 16 16 18 18 17 17 20 20 16 16 20 20 19 19 21 21 32 32 19 19 19 32 32 32 3 3 3 13 13 13 22 22 22 3 3 3 12 12 12 22 22 22 4 4 4 11 11 11 24 24 24 2 2 2 13 13 13 25 25 25 6 6 8 8 7 7 16 16 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 12 12 12 14 14 14 11 11 11 13 13 13 15 15 15 12 12 12 12 12 12 16 16 16 16 17 17 17 17 17 17 18 18 16 16 20 20 19 19 20 20 19 19 19 19 21 21 21 21 21 21 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 6 11 23 13 15 25 12 13 22 11 14 24 14 26 27 2 11 23 2 11 23 8 18 8 18 7 30 7 30 6 30 16 19 6 18 1 9 10 18 1 8 9 18 9 18 33 34 35 33 34 35 2 6 23 2 6 23 2 6 23 4 14 24 4 14 24 4 14 24 2 15 25 2 15 25 2 15 25 5 26 27 5 26 27 5 26 27 7 19 7 19 9 10 9 10 102.9916 -16.6044 -139.2976 7.7623 -115.8899 125.826 -90.5582 157.2984 35.7329 -170.9535 -56.8521 69.3911 76.0011 -164.3055 -47.6134 98.6268 -143.9345 -15.1646 -73.3468 44.0919 172.8618 7.6705 -174.3607 -178.8851 -0.9163 174.2289 -7.1808 1.0013 179.5916 -0.6209 -179.0973 0.012 179.6575 178.5075 0.8851 179.8789 -0.2782 -179.7968 0.0803 179.6542 -0.1897 -0.0218 -179.895 179.9486 0.0754 59.1868 -58.9343 -179.8623 -120.7838 121.0951 0.1671 -94.5148 147.1689 21.0972 18.407 -99.9093 134.0191 141.0316 22.7153 -103.3564 -139.2287 101.4204 -21.3564 105.8486 -13.5022 -136.2791 -18.2324 -137.5833 99.6398 -108.9979 9.5877 138.1528 4.315 122.9006 -108.5343 126.5907 -114.8237 13.7413 171.642 57.3379 -65.2349 52.5793 -61.7248 175.7024 -75.7235 169.9724 47.3996 0.5968 -179.1061 178.6849 -1.018 -179.1631 0.7119 0.4605 -179.6645 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 206 210 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 35 35 35 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= 11935 NPrTT= 61908 LenC2= 10257 LenP2D= 33056. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.38D-03 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00072 0.00293 0.00400 0.00681 0.00723 0.00806 0.01061 0.01240 0.01261 0.01664 0.01674 0.01724 0.01830 0.01940 0.02109 0.02181 0.02352 0.02623 0.03348 0.03562 0.04335 0.04749 0.04895 0.05073 0.05574 0.05782 0.06154 0.06386 0.06468 0.06634 0.06880 0.07259 0.07421 0.07685 0.08120 0.08380 0.10558 0.11749 0.13286 0.14494 0.14816 0.15964 0.15994 0.16001 0.16002 0.16040 0.16609 0.16822 0.18366 0.19087 0.20530 0.21497 0.21931 0.22977 0.23755 0.24045 0.24554 0.24962 0.25003 0.25008 0.25117 0.25253 0.28077 0.28499 0.30609 0.31682 0.32052 0.32349 0.32560 0.32664 0.32750 0.32812 0.32858 0.33361 0.33680 0.34630 0.34849 0.35124 0.35194 0.37281 0.37913 0.38333 0.39517 0.40856 0.41588 0.42195 0.42917 0.44605 0.45266 0.45785 0.46741 0.48805 0.49395 0.50899 0.51468 0.51715 0.52155 0.52541 0.57123 RFO step: Lambda=-5.75335285D-08. 1 2 0.00081816 0.00000031 0.00000093 0.00000091 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 A64 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 2.64250 2.78150 2.81611 2.76927 1.87134 2.76612 1.88924 2.80223 1.86778 2.77360 2.64529 2.67136 2.54207 2.66176 2.58391 2.54590 2.60375 2.54843 2.57754 2.77345 1.92969 2.94366 2.91281 2.08991 2.08990 2.93872 2.08839 2.91465 2.09264 2.07841 2.08749 2.67565 2.05779 2.70249 2.08719 2.08659 2.08223 1.91969 1.91799 1.85087 1.93005 2.16134 2.26414 1.85585 1.82209 1.92380 2.04615 2.14895 2.03151 2.10272 1.93229 1.83385 1.95605 1.83357 1.95469 1.94601 1.94208 1.85516 1.87878 1.99154 1.83723 1.95767 1.89746 1.97074 1.93495 1.80295 1.90516 1.94669 1.86380 1.87122 1.87726 1.97746 1.91180 1.95678 1.93396 1.83666 1.93857 1.90406 1.94532 1.90160 2.23470 1.84166 2.20659 1.96687 2.10839 2.20769 1.93830 2.31065 2.03418 2.08650 2.06726 2.12943 1.99996 1.99488 2.28833 1.93749 1.93537 1.89965 1.87578 1.90742 1.90778 2.03999 -0.13785 -2.23857 -0.18790 -2.31257 1.86299 -1.15737 -3.12818 1.03881 -3.05947 -1.06956 1.12939 1.37799 -2.84943 -0.79423 1.85275 -2.33136 -0.17750 -1.21417 0.88490 3.03876 0.07953 -3.08396 -3.12189 -0.00220 3.07910 -0.08433 0.00213 3.12188 -0.00106 -3.11932 -0.00041 3.12963 3.12574 0.01037 -3.14025 -0.00361 -3.13592 0.00340 3.13367 -0.00299 0.00101 -3.13823 3.13914 -0.00010 1.05984 -1.02404 -3.12326 -2.07816 2.12115 0.02193 -1.56004 2.57608 0.48887 0.41095 -1.73612 2.45986 2.52619 0.37913 -1.70808 -2.65632 1.52953 -0.54360 1.58735 -0.50997 -2.58311 -0.53357 -2.63090 1.57916 -1.61192 0.44418 2.64328 0.43453 2.49063 -1.59346 2.47864 -1.74845 0.45064 2.80021 0.78603 -1.31459 0.74844 -1.26574 2.91682 -1.42650 2.84251 0.74188 0.00167 -3.13038 3.12183 -0.01022 -3.12714 0.01212 0.00239 -3.14153 -0.00004 0.00006 0.00002 0.00003 0.00002 -0.00005 0.00001 0.00002 0.00001 -0.00003 0.00000 0.00003 -0.00003 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00003 -0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00004 -0.00007 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 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 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 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0.00009 0.00012 0.00006 -0.00011 -0.00013 -0.00005 -0.00001 -0.00018 0.00012 0.00008 -0.00014 0.00012 0.00016 -0.00001 -0.00009 -0.00015 0.00005 0.00003 0.00000 0.00002 -0.00001 -0.00003 -0.00019 0.00023 -0.00001 -0.00002 0.00003 -0.00006 -0.00001 0.00007 0.00003 0.00000 -0.00003 0.00000 -0.00004 -0.00005 0.00002 0.00002 0.00005 0.00020 0.00023 0.00015 -0.00036 -0.00036 -0.00047 0.00082 0.00071 0.00083 0.00021 0.00020 0.00027 0.00035 0.00025 0.00023 -0.00075 -0.00078 -0.00070 -0.00126 -0.00130 -0.00122 -0.00033 -0.00012 0.00009 0.00030 0.00032 0.00028 -0.00012 -0.00016 -0.00011 -0.00006 0.00031 0.00011 0.00024 0.00000 -0.00005 0.00004 0.00013 0.00003 0.00004 -0.00006 -0.00009 0.00002 0.00000 0.00010 0.00053 0.00053 0.00053 0.00044 0.00044 0.00044 -0.00003 0.00000 -0.00002 0.00002 0.00004 0.00002 0.00003 0.00006 0.00004 -0.00003 -0.00015 0.00002 -0.00010 -0.00022 -0.00005 -0.00016 -0.00029 -0.00011 0.00022 0.00004 0.00016 0.00032 0.00014 0.00026 0.00009 -0.00009 0.00003 -0.00071 -0.00070 -0.00066 -0.00063 -0.00062 -0.00059 -0.00060 -0.00059 -0.00056 -0.00038 -0.00022 -0.00018 -0.00002 0.00021 0.00010 0.00000 -0.00010 2.64241 2.78172 2.81620 2.76946 1.87137 2.76598 1.88927 2.80233 1.86779 2.77350 2.64528 2.67148 2.54197 2.66178 2.58389 2.54590 2.60379 2.54845 2.57755 2.77347 1.92970 2.94349 2.91281 2.08991 2.08989 2.93877 2.08841 2.91476 2.09260 2.07840 2.08748 2.67560 2.05781 2.70245 2.08718 2.08657 2.08223 1.91960 1.91778 1.85057 1.93005 2.16129 2.26424 1.85583 1.82214 1.92383 2.04615 2.14898 2.03149 2.10272 1.93232 1.83383 1.95597 1.83367 1.95472 1.94597 1.94208 1.85514 1.87876 1.99153 1.83720 1.95776 1.89755 1.97086 1.93500 1.80284 1.90504 1.94664 1.86379 1.87104 1.87738 1.97754 1.91166 1.95690 1.93412 1.83665 1.93848 1.90391 1.94538 1.90163 2.23469 1.84169 2.20658 1.96683 2.10820 2.20792 1.93829 2.31063 2.03422 2.08644 2.06724 2.12949 1.99999 1.99488 2.28830 1.93750 1.93533 1.89959 1.87580 1.90745 1.90783 2.04019 -0.13762 -2.23842 -0.18826 -2.31292 1.86252 -1.15655 -3.12747 1.03964 -3.05926 -1.06936 1.12966 1.37835 -2.84918 -0.79400 1.85201 -2.33214 -0.17820 -1.21543 0.88361 3.03754 0.07920 -3.08409 -3.12180 -0.00190 3.07942 -0.08405 0.00201 3.12172 -0.00117 -3.11939 -0.00010 3.12974 3.12598 0.01037 -3.14030 -0.00357 -3.13579 0.00343 3.13370 -0.00305 0.00091 -3.13822 3.13913 0.00000 1.06037 -1.02351 -3.12273 -2.07772 2.12159 0.02237 -1.56007 2.57608 0.48885 0.41096 -1.73608 2.45988 2.52623 0.37919 -1.70804 -2.65635 1.52938 -0.54358 1.58726 -0.51019 -2.58315 -0.53373 -2.63119 1.57904 -1.61170 0.44422 2.64343 0.43486 2.49077 -1.59320 2.47873 -1.74854 0.45067 2.79950 0.78534 -1.31526 0.74781 -1.26636 2.91623 -1.42710 2.84192 0.74133 0.00129 -3.13060 3.12165 -0.01024 -3.12694 0.01222 0.00240 3.14155 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000012 0.004210 0.000818 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.025455e-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 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 13 13 14 14 15 15 16 17 18 21 21 21 20 12 14 11 28 13 29 15 31 12 16 17 17 18 16 20 19 20 19 21 32 12 13 22 23 14 24 15 25 26 27 18 30 19 33 34 35 1.3984 1.4719 1.4902 1.4654 0.9903 1.4638 0.9997 1.4829 0.9884 1.4677 1.3998 1.4136 1.3452 1.4085 1.3673 1.3472 1.3778 1.3486 1.364 1.4676 1.0211 1.5577 1.5414 1.1059 1.1059 1.5551 1.1051 1.5424 1.1074 1.0998 1.1047 1.4159 1.0889 1.4301 1.1045 1.1042 1.1019 -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 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 12 11 13 15 12 12 16 17 16 19 19 19 21 3 3 3 12 12 13 2 2 2 6 6 11 4 4 4 11 11 14 2 2 2 13 13 15 5 5 5 14 14 26 6 6 8 6 6 7 7 7 16 9 9 10 1 1 8 10 10 10 33 33 34 2 3 4 5 6 6 6 7 8 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 14 28 29 31 16 17 17 18 20 20 21 32 32 12 13 22 13 22 22 6 11 23 11 23 23 11 14 24 14 24 24 13 15 25 15 25 25 14 26 27 26 27 27 8 18 18 7 30 30 16 19 19 10 18 18 8 9 9 33 34 35 34 35 35 109.9902 109.8929 106.0469 110.584 123.8357 129.7258 106.3321 104.3983 110.2258 117.236 123.1257 116.3972 120.4768 110.7122 105.0721 112.0735 105.0561 111.9952 111.4984 111.273 106.293 107.6461 114.1068 105.2655 112.1662 108.7163 112.9152 110.8642 103.3013 109.1578 111.5373 106.7879 107.2131 107.5592 113.2999 109.5382 112.115 110.8078 105.2331 111.0717 109.0945 111.4587 108.9536 128.0388 105.5196 126.4286 112.6932 120.8021 126.4912 111.0566 132.3904 116.55 119.5476 118.445 122.0072 114.5894 114.2983 131.1118 111.01 110.8884 108.8418 107.4744 109.2873 109.308 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 12 12 12 28 28 28 29 29 29 31 31 31 16 16 16 17 17 17 12 12 17 17 12 12 16 16 18 18 17 17 20 20 16 16 20 20 19 19 21 21 32 32 19 19 19 32 32 32 3 3 3 13 13 13 22 22 22 3 3 3 12 12 12 22 22 22 4 4 4 11 11 11 24 24 24 2 2 2 13 13 13 25 25 25 6 6 8 8 7 7 16 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 12 12 12 14 14 14 11 11 11 13 13 13 15 15 15 12 12 12 12 12 12 16 16 16 16 17 17 17 17 17 17 18 18 16 16 20 20 19 19 20 20 19 19 19 19 21 21 21 21 21 21 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 6 11 23 13 15 25 12 13 22 11 14 24 14 26 27 2 11 23 2 11 23 8 18 8 18 7 30 7 30 6 30 16 19 6 18 1 9 10 18 1 8 9 18 9 18 33 34 35 33 34 35 2 6 23 2 6 23 2 6 23 4 14 24 4 14 24 4 14 24 2 15 25 2 15 25 2 15 25 5 26 27 5 26 27 5 26 27 7 19 7 19 9 10 9 116.8828 -7.8982 -128.2607 -10.7657 -132.5004 106.7415 -66.3126 -179.2318 59.5194 -175.2947 -61.2812 64.7092 78.9533 -163.2601 -45.5062 106.1549 -133.5771 -10.17 -69.5668 50.7012 174.1083 4.5565 -176.6981 -178.8712 -0.1258 176.4196 -4.8316 0.1218 178.8706 -0.0608 -178.7241 -0.0232 179.3146 179.0915 0.594 -179.9231 -0.2068 -179.6752 0.1947 179.5459 -0.1711 0.0577 -179.8074 179.8593 -0.0058 60.7242 -58.6732 -178.9496 -119.0696 121.533 1.2566 -89.3838 147.5985 28.01 23.5455 -99.4722 140.9393 144.7403 21.7226 -97.8659 -152.1962 87.6358 -31.146 90.9487 -29.2193 -148.001 -30.5713 -150.7393 90.4789 -92.3559 25.4497 151.4486 24.8969 142.7026 -91.2985 142.0155 -100.1789 25.82 160.4403 45.0363 -75.3207 42.8825 -72.5215 167.1215 -81.7322 162.8639 42.5069 0.0959 -179.3574 178.8678 -0.5855 -179.1721 0.6944 0.1371 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 285.1472031999998 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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 1 F 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 1.13094 0.86133 1.02979 0.89005 1.36256 1.25056 1.33270 0.43030 0.37305 0.44968 1.13234 0.85936 0.94508 0.89734 1.05061 1.26011 1.12666 0.22319 0.40210 0.32958 1.13228 0.85949 0.94163 0.91240 1.20463 0.99974 1.25958 0.44810 0.24413 0.44016 1.13225 0.85955 0.93562 0.91712 1.23136 1.01867 1.22047 0.44726 0.24828 0.46023 1.13226 0.85961 0.93870 0.89269 0.99280 1.26819 1.20787 0.21461 0.50107 0.45206 1.15926 0.83091 0.83059 0.71728 0.97625 1.00020 1.09583 0.08091 0.13402 0.35316 1.15979 0.83030 0.88466 0.77104 0.91403 1.09138 0.90866 -0.04714 0.29317 0.27100 1.15970 0.83040 0.88054 0.73819 0.93983 1.06296 0.93847 0.00447 0.25506 0.26416 1.15968 0.83042 0.87859 0.74136 1.12001 0.89417 0.93173 0.29019 -0.02051 0.27242 1.15908 0.83124 0.81871 0.71439 0.96845 1.00824 1.14841 0.10730 0.19812 0.40549 1.17442 0.81398 0.74880 0.57414 0.86920 0.75682 0.93625 0.08437 -0.00929 0.20771 1.17449 0.81397 0.75380 0.59046 0.81668 0.89874 0.81113 0.02499 0.19130 0.06387 1.17443 0.81402 0.74774 0.56195 0.93672 0.78700 0.83783 0.22481 0.02456 0.04738 1.17445 0.81395 0.75197 0.53344 0.77771 0.88033 0.89987 0.08280 0.06372 0.08650 1.17440 0.81417 0.74894 0.61652 0.80725 0.84558 0.94465 0.13143 0.08067 0.25033 1.17429 0.81411 0.76612 0.27173 0.84274 0.90150 0.83777 -0.02830 0.10146 0.16136 1.17445 0.81410 0.78241 0.46623 0.95422 0.77819 0.82269 0.12160 0.12801 0.20263 1.17419 0.81401 0.74743 0.40483 0.90152 0.86336 0.87561 -0.04124 0.15149 0.22559 1.17439 0.81405 0.77400 0.27835 0.90884 0.84459 0.80018 0.11701 -0.03910 0.14318 1.17436 0.81432 0.78579 0.25128 0.86906 0.81066 0.82187 0.21061 0.12330 0.15831 1.17425 0.81443 0.73467 0.68930 0.76250 0.96063 0.95955 0.08320 0.20348 0.22216 0.50945 0.22084 0.50010 0.20193 0.51158 0.22550 0.51533 0.24525 0.51190 0.22465 0.51599 0.24482 0.48853 0.15540 0.46359 0.14582 0.50100 0.16399 0.48942 0.15203 0.48910 0.17168 0.50725 0.23990 0.50713 0.23929 0.51274 0.27477 3.8766 -2.7676 -1.4328 4.9740 -98.7227 -122.6172 -122.3052 12.5354 12.7934 -11.8992 15.8257 -8.0688 -7.7569 12.5354 12.7934 -11.8992 54.6325 3.6991 33.9038 -37.8553 -109.3838 29.4045 1.3037 8.2158 -15.1761 -12.9739 -5742.4347 -1559.3518 -696.5832 -22.5986 572.3127 2.6053 -98.8263 242.6907 -100.0997 -1349.6398 -1221.8023 -344.7573 -67.1781 97.7344 -44.3042 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 285.1472031999998 AuxInfo=1/0/N:21,15,17,14,18,13,11,19,16,12,20,1,10,7,9,8,6,5,4,3,2/CRV:3.3,5.3,8.3,9.3,11.3,14.2,15.2,16.2/rA:35FOOOONN2N2N2NCCCCCC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;;;;s3;s2s6s11;s4s11;s2s13;s5s14;s6s8;s6s7;s7s16;s9s10s18;s1s8s9;s10;s11;s12;s13;s14;s15;s15;s3;s4;s17;s5;s10;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.085917 0.000000 6.911597 3.166712 0.000000 8.195083 3.246821 3.621770 0.000000 9.669663 3.737256 5.094367 2.745471 0.000000 4.779478 2.426591 3.732680 3.457533 5.211918 0.000000 5.459841 4.365524 5.808923 4.350628 6.167597 2.296773 0.000000 2.310465 3.950756 4.946795 5.887591 7.430642 2.487569 3.647507 0.000000 2.307805 5.997212 7.206814 7.454675 9.099331 4.098689 3.779898 2.454165 0.000000 4.676723 6.810338 8.228213 7.432380 9.140567 4.685083 3.104857 4.236157 2.369067 0.000000 6.530381 2.424764 1.465436 2.442642 4.344179 2.539357 4.455203 4.334141 6.383792 7.090653 0.000000 5.308386 1.471906 2.487703 3.176408 4.640063 1.467728 3.721773 3.064288 5.195084 6.098628 1.557716 0.000000 7.752621 2.444955 2.387077 1.463770 2.874919 3.347842 4.937398 5.485908 7.431846 7.861639 1.541394 2.459632 0.000000 7.515013 1.490224 3.052123 2.516666 2.490533 3.447255 5.170158 5.326984 7.344447 7.933904 2.428417 2.426312 1.555101 0.000000 8.366286 2.441316 4.553702 2.802894 1.482875 4.178229 5.355856 6.193543 7.910593 8.162768 3.739925 3.583177 2.587410 1.542368 0.000000 3.506362 3.443232 4.710789 4.838674 6.521520 1.399827 2.328483 1.367345 2.719817 3.692320 3.737241 2.530170 4.714777 4.691234 5.385130 0.000000 5.744318 3.234573 4.615349 3.097877 4.997824 1.413621 1.345204 3.590314 4.523906 4.355150 3.207825 2.608570 3.593505 3.889308 4.202693 2.251833 0.000000 4.074779 4.444024 5.844057 5.232523 6.989787 2.241629 1.408542 2.484685 2.412621 2.444047 4.687501 3.661604 5.480789 5.556435 5.967059 1.415890 2.176207 0.000000 3.573994 5.687180 7.046744 6.659286 8.370789 3.579079 2.597158 2.872686 1.377844 1.363977 5.999441 4.914729 6.882226 6.899464 7.297745 2.420756 3.590870 1.430096 0.000000 1.398350 5.207908 6.250164 7.038137 8.608793 3.587112 4.062680 1.347232 1.348570 3.578781 5.619148 4.378458 6.765060 6.606840 7.359175 2.226745 4.412551 2.676842 2.327628 0.000000 4.958164 8.116255 9.498472 8.892282 10.572091 6.036163 4.572320 5.163384 2.845658 1.467648 8.438134 7.401219 9.278498 9.309186 9.551971 4.909376 5.809921 3.809490 2.490451 4.193812 0.000000 6.609773 3.331815 2.142121 2.522548 4.938099 2.627922 4.135723 4.455550 6.239424 6.742685 1.105934 2.222610 2.201915 3.372964 4.495157 3.731385 3.010706 4.466759 5.751165 5.622023 8.088615 0.000000 4.588810 2.092005 2.581730 4.235055 5.586675 2.057195 4.323785 2.544772 4.924935 6.238735 2.224746 1.105926 3.357739 3.204128 4.456885 2.547823 3.422908 3.903866 4.944429 3.888675 7.414867 2.845371 0.000000 8.610055 3.334977 2.405284 2.125136 3.095653 4.376908 5.980502 6.392780 8.421793 8.902714 2.171461 3.368394 1.105129 2.213924 3.191788 5.714221 4.644794 6.523145 7.913969 7.695786 10.314309 2.738561 4.103657 0.000000 7.937218 2.107788 3.019610 3.406723 2.957237 4.293671 6.189623 5.869397 8.050426 8.849723 2.934103 3.047383 2.190084 1.107375 2.211600 5.444105 4.915354 6.449914 7.744564 7.180712 10.187132 3.982861 3.540479 2.376697 0.000000 7.980259 2.550671 4.959837 2.703352 2.065341 3.705298 4.491048 5.808737 7.258981 7.281798 3.877653 3.512094 2.926624 2.167585 1.099850 4.848156 3.462929 5.212939 6.523930 6.868580 8.675649 4.451559 4.468776 3.756566 3.090071 0.000000 8.619467 2.835771 5.223490 3.904047 2.144074 4.849401 6.061304 6.581328 8.303669 8.670074 4.575635 4.205312 3.538584 2.201305 1.104652 5.912928 5.000130 6.542806 7.787548 7.708954 10.000258 5.430311 4.915952 4.051927 2.477883 1.794202 0.000000 6.355194 3.671857 0.990270 4.390258 6.025848 3.833219 5.919259 4.582072 6.840973 8.049939 2.028719 2.727267 3.272320 3.870825 5.382974 4.559601 4.860236 5.754502 6.828269 5.820943 9.235716 2.422557 2.468305 3.372796 3.849113 5.700265 6.014844 0.000000 9.007579 3.679979 4.329411 0.999744 1.968477 4.262215 5.009381 6.698610 8.234507 8.108967 3.293057 3.941276 1.987749 2.674739 2.480400 5.637713 3.814520 5.974066 7.396535 7.844691 9.574788 3.494446 5.003643 2.386323 3.485226 2.479872 3.553366 5.182930 0.000000 6.789773 3.317088 4.550285 2.205250 4.200472 2.181886 2.176612 4.578847 5.609867 5.280462 3.084978 2.917000 3.050044 3.535884 3.671766 3.283977 1.088937 3.241256 4.634019 5.479537 6.747383 2.875923 3.920204 4.045864 4.613998 2.941303 4.602288 4.982446 2.843088 0.000000 10.268263 4.208656 5.308615 3.484185 0.988386 5.947633 7.080615 8.061191 9.862715 10.034635 4.810170 5.190534 3.323214 2.842499 2.050953 7.254355 5.874316 7.831292 9.209424 9.283115 11.457597 5.497230 6.041625 3.264073 2.937457 2.890429 2.354508 6.272679 2.735541 5.112175 0.000000 5.562583 6.839339 8.301832 7.069297 8.776493 4.721358 2.750550 4.796424 3.271606 1.021149 7.055727 6.183190 7.676971 7.823546 7.919234 3.988779 4.089041 2.593141 2.035105 4.361485 2.171859 6.649810 6.496275 8.715308 8.808393 6.973313 8.484018 8.223053 7.684837 4.875408 9.708903 0.000000 4.730609 8.500181 9.555257 9.269874 11.125904 6.325497 5.064822 5.212029 2.861000 2.129850 8.597912 7.634144 9.581352 9.710966 10.105966 5.131573 6.230581 4.181643 2.832499 4.144220 1.104493 8.183258 7.540971 10.572407 10.546063 9.288941 10.597439 9.188259 10.026968 7.196803 11.992231 2.896754 0.000000 4.703195 8.195764 9.802435 9.329242 10.802329 6.319333 5.069785 5.191772 2.832120 2.128097 8.790799 7.609470 9.613816 9.472256 9.684232 5.115944 6.233949 4.172712 2.817573 4.118288 1.104176 8.568329 7.542046 10.671304 10.298764 8.829889 10.017652 9.537477 9.980254 7.209915 11.656075 2.906750 1.780877 0.000000 6.059872 8.874504 10.305461 9.391107 11.054034 6.783014 5.048898 6.165559 3.920624 2.100629 9.169787 8.198946 9.916820 9.990472 10.116866 5.771962 6.361051 4.543451 3.372464 5.263984 1.101867 8.764902 8.311302 10.955451 10.921012 9.178453 10.586686 10.092770 10.022572 7.204970 11.973257 2.347163 1.799440 1.799411 0.000000 0.6117130 0.1588157 0.1402068 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= 228 228 228 228 228 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 11935 NPrTT= 61908 LenC2= 10157 LenP2D= 32661. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.40D-03 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 227 228 228 228 228 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1100.41177300555 -1100.40343345706 0.008339548491 -1100.67603146960 -0.272598012540 -1100.67787913768 -0.001847668078 -1100.70837445643 -0.030495318743 -1100.71087592223 -0.002501465805 -1100.71116484010 -0.000288917873 -1100.71119107331 -0.000026233208 -1100.71119458636 -0.000003513049 -1100.71103703198 0.000157554377 -1100.71103776764 -0.000000735660 -1100.71103755253 0.000000215115 -1100.71103789865 -0.000000346125 -1100.71103790434 -0.000000005683 -1100.71103790469 -0.000000000356 -1100.71103790487 -0.000000000180 -1100.71103790486 0.000000000011 -1100.71103790 17 1.096339626155e+03 -6.109346892855e+03 2.147118411968e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476709. IVT= 191408 IEndB= 191408 NGot= 939524096 MDV= 534873228 LenX= 534873228 LenY= 534816143 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.52518484e+00 -1.08884185e+00 -5.63711782e-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 9 8 8 8 8 7 7 7 7 7 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 -0.026824518 0.042160305 0.024005361 -0.003571990 0.008864933 0.018162648 0.012648014 0.024203212 -0.004410063 0.000883200 -0.028170796 -0.015522465 0.020862953 -0.016941603 -0.012229583 -0.014015562 -0.006207380 -0.004327573 -0.008435197 -0.007844212 -0.000569172 -0.001729004 -0.005034438 -0.001175023 0.008912914 -0.001260119 -0.002421057 -0.014288653 -0.000839967 0.002823953 0.002029328 0.002767875 0.007088239 -0.014226077 -0.003790312 -0.003600808 0.001190885 0.001174865 -0.002650336 0.006355743 0.004801563 0.011845912 -0.012300694 -0.000774410 -0.000485540 -0.013329625 -0.006190248 -0.002074731 0.001670577 0.018542366 0.005863879 0.010886210 0.009868571 0.002190289 0.006818494 0.006676584 0.001211570 0.030977153 -0.048037630 -0.027456821 -0.000660406 0.005633802 0.002662360 0.000877886 -0.004610309 0.006421104 -0.002175717 -0.010061213 -0.012155106 -0.005939429 0.004738014 0.003565004 0.003605554 -0.006394951 -0.004027552 0.001130827 0.007608614 0.004745044 -0.002825815 0.003139896 0.001818090 -0.002213064 0.004555614 -0.000728184 -0.002477043 0.003103452 0.002451524 -0.001374933 0.000713623 -0.001388042 0.007514120 -0.000232702 0.003658922 0.005297530 0.001638925 -0.000489021 0.001544913 -0.001559778 0.000110140 0.001194791 -0.000756992 -0.001819755 0.001986633 -0.001485155 -0.001093209 0.048037630 0.011231941 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1100.73001740000 -1100.73003475659 -0.000017356591 -1100.73003402170 0.000000734893 -1100.73003509930 -0.000001077596 -1100.73003510262 -0.000000003319 -1100.73003510866 -0.000000006047 -1100.73003510876 -0.000000000092 -1100.73003510886 -0.000000000101 -1100.73003510881 0.000000000044 -1100.73003511 9 1.095981703001e+03 -6.071461356011e+03 2.128345687412e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476709. IVT= 191408 IEndB= 191408 NGot= 939524096 MDV= 534873228 LenX= 534873228 LenY= 534816143 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= 28441 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -24.266544 -18.801396 -18.789992 -18.786784 -18.775167 -14.071399 -14.040049 -14.014461 -14.009539 -14.007376 -10.039117 -10.011999 -10.001933 -9.984769 -9.984749 -9.976823 -9.973508 -9.971270 -9.967541 -9.941147 -9.934326 -1.103376 -0.985622 -0.965558 -0.959686 -0.947997 -0.940520 -0.916588 -0.880519 -0.834231 -0.814996 -0.724668 -0.718446 -0.709389 -0.660131 -0.643890 -0.606711 -0.595846 -0.586345 -0.553214 -0.549674 -0.524465 -0.509682 -0.496989 -0.494513 -0.474849 -0.461898 -0.458201 -0.441261 -0.440091 -0.434243 -0.433285 -0.426721 -0.408472 -0.401606 -0.399083 -0.391501 -0.379440 -0.367532 -0.361473 -0.357505 -0.335899 -0.329409 -0.323062 -0.317528 -0.311850 -0.306402 -0.294680 -0.283969 -0.268828 -0.258099 -0.249344 -0.245257 -0.241351 -0.237458 -0.227839 -0.214459 -0.197775 -0.063682 -0.041663 -0.019629 -0.012872 0.008018 0.049284 0.054058 0.060184 0.068230 0.074700 0.083888 0.094800 0.095864 0.097478 0.108824 0.114431 0.118297 0.124372 0.126711 0.129142 0.134152 0.138571 0.147598 0.160858 0.168174 0.173706 0.177621 0.190460 0.196185 0.202164 0.211063 0.213249 0.225836 0.229163 0.237154 0.241020 0.248328 0.257107 0.261543 0.275964 0.278794 0.290024 0.295543 0.298243 0.304104 0.305457 0.313722 0.320542 0.328857 0.332323 0.339752 0.349742 0.350425 0.352078 0.360277 0.375459 0.386084 0.400981 0.405082 0.409364 0.413985 0.419976 0.431433 0.446481 0.447355 0.464043 0.477449 0.486299 0.490581 0.509493 0.521662 0.540794 0.554736 0.557179 0.569938 0.579279 0.587970 0.609288 0.614450 0.633317 0.646472 0.655249 0.669950 0.673658 0.680541 0.700686 0.717221 0.720999 0.740637 0.781226 0.796907 0.806325 0.810150 0.822059 0.829640 0.842968 0.844397 0.866509 0.883508 0.893014 0.899114 0.906477 0.917697 0.926338 0.937672 0.960296 0.967357 0.982139 1.002960 1.018124 1.027341 1.047603 1.050847 1.055305 1.069965 1.074660 1.079336 1.090836 1.108882 1.134718 1.150901 1.175134 1.198424 1.221931 1.234976 1.267730 1.296068 1.323993 1.356355 1.398781 1.417273 1.472516 1.487282 1.565134 1.624719 1.708804 1.775709 1.806206 1.903035 22.329823 22.405208 22.418415 22.487061 22.494503 22.538837 22.558114 22.584598 22.597623 22.623181 22.717082 31.470991 31.479277 31.515094 31.545139 31.564368 41.436783 41.502077 41.521868 41.550700 52.973812 37.167619 29.119393 29.118050 29.116998 29.117775 22.043855 22.045874 22.045912 22.047228 22.045591 15.958503 15.959175 15.955957 15.958146 15.952867 15.958246 15.958129 15.958732 15.954852 15.950700 15.958271 3.593852 2.150045 2.353066 2.250734 2.450262 2.586193 1.954933 1.978267 2.057442 2.134903 1.888994 1.832210 1.827944 1.657166 1.726117 1.808835 1.744368 1.757980 1.695728 1.721157 1.529206 1.592993 1.959293 1.475022 1.714656 1.422113 1.599299 1.503390 1.679293 1.732667 1.884330 1.469231 1.658039 1.659699 1.187270 1.765061 1.605170 1.665473 1.147352 1.628089 1.647078 1.943111 3.196847 2.226686 2.161276 1.920713 2.102321 2.018162 2.210169 2.056781 2.088122 1.835230 1.933039 2.300928 2.234619 1.967551 1.708496 1.890831 2.028710 1.994645 1.671818 1.894241 1.793229 1.553734 1.851103 2.614886 1.967033 1.866604 1.637772 2.118791 1.840049 1.626346 1.546473 1.423721 1.696217 1.603095 1.774598 1.803217 2.107875 1.940948 2.110308 1.693423 1.521683 1.004371 1.779540 1.758503 1.857790 2.142596 1.680956 1.384296 1.969449 1.803794 2.036985 1.673456 1.578931 1.587457 1.833322 1.780216 2.139045 1.675632 1.848200 1.754723 1.652518 1.874887 1.539483 1.803971 1.901738 2.083820 2.205549 1.782554 2.124484 2.091845 1.664532 2.800814 2.035077 2.389884 2.418291 2.082241 2.158558 1.955214 1.864490 2.073219 2.821735 1.798564 2.074072 1.836666 1.944269 2.600988 2.375272 2.268575 2.348343 2.821394 2.256045 3.374829 2.239809 2.545906 2.281046 2.306232 2.389799 2.355853 2.285858 2.145058 2.300624 2.157838 2.424676 2.630058 2.573940 2.855122 2.672133 2.727584 2.886449 2.560918 2.865399 2.837947 2.827190 2.862940 2.982600 2.928856 2.957298 3.030668 2.921878 2.637345 2.830631 2.970735 2.859631 2.917696 2.912490 2.925846 2.998434 2.741875 2.547333 2.865542 2.755659 2.808597 2.780140 3.126098 2.829122 2.868982 2.798693 2.905728 3.007432 2.934870 3.186534 3.146124 3.091810 3.874913 4.026296 3.107311 3.834334 4.107521 4.319300 4.486985 4.965735 5.278859 4.985287 6.362214 57.404815 57.414042 57.400709 57.400193 57.410898 57.391851 57.401119 57.397194 57.395264 57.373103 57.395555 80.072435 80.070716 80.070470 80.070640 80.068908 105.851641 105.846759 105.844952 105.845622 135.438380 1.095981703001D+03 PT5297.600S 2018-03-13T23:22:18.000+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 F O O O O N N N N N 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 -0.110975 -0.226365 -0.442142 -0.470815 -0.459834 -0.178389 -0.076888 -0.073778 -0.098063 -0.359442 -0.156413 -0.139446 -0.156446 -0.064744 -0.413931 0.157216 -0.244537 -0.116787 0.184510 -0.019559 -0.604184 0.269706 0.297968 0.262915 0.239421 0.263443 0.239195 0.356071 0.390592 0.335008 0.358551 0.339223 0.252847 0.253576 0.212494 0.00000 -14.07140 -14.04005 -14.01446 -14.00954 -14.00738 -10.03912 -10.01200 -10.00193 -9.98477 -9.98475 -9.97682 -9.97351 -9.97127 -9.96754 -9.94115 -9.93433 -1.10338 -0.98562 -0.96556 -0.95969 -0.94800 -0.94052 -0.91659 -0.88052 -0.83423 -0.81500 -0.72467 -0.71845 -0.70939 -0.66013 -0.64389 -0.60671 -0.59585 -0.58635 -0.55321 -0.54967 -0.52447 -0.50968 -0.49699 -0.49451 -0.47485 -0.46190 -0.45820 -0.44126 -0.44009 -0.43424 -0.43329 -0.42672 -0.40847 -0.40161 -0.39908 -0.39150 -0.37944 -0.36753 -0.36147 -0.35750 -0.33590 -0.32941 -0.32306 -0.31753 -0.31185 -0.30640 -0.29468 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1S|2S 1.13101 0.86130 1.03005 0.90548 1.36769 1.20992 1.33678 0.45485 0.38915 0.47344 1.13243 0.85928 0.94927 0.91870 0.97481 1.30189 1.12283 0.19775 0.44239 0.35646 1.13235 0.85944 0.94477 0.92470 1.13487 0.95258 1.35037 0.40959 0.22104 0.52203 1.13230 0.85950 0.93871 0.92633 1.18844 0.99720 1.26440 0.41594 0.26222 0.49096 1.13233 0.85956 0.94145 0.90770 0.97465 1.25313 1.21311 0.22042 0.50090 0.47615 1.15922 0.83093 0.83122 0.70451 0.97557 1.00955 1.10273 0.07990 0.12314 0.35582 1.15983 0.83025 0.88751 0.78253 0.91291 1.07637 0.91081 -0.04236 0.28309 0.28130 1.15967 0.83042 0.88042 0.72895 0.96399 1.04812 0.94221 0.00985 0.22311 0.26646 1.15962 0.83046 0.87670 0.72506 1.13398 0.90239 0.93007 0.27485 -0.03169 0.26410 1.15908 0.83123 0.81920 0.71365 0.96394 1.01136 1.14997 0.08941 0.20972 0.41122 1.17444 0.81400 0.74576 0.58027 0.87412 0.73959 0.93791 0.08577 -0.00080 0.20539 1.17448 0.81398 0.75041 0.58992 0.82536 0.88959 0.81257 -0.00287 0.18932 0.06388 1.17444 0.81401 0.74524 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23 24 25 26 27 28 29 30 31 32 33 34 35 F O O O O N N N N N 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 -0.159669 -0.255817 -0.451754 -0.476006 -0.479410 -0.172586 -0.082241 -0.053188 -0.065550 -0.358785 -0.156434 -0.106644 -0.148175 -0.042960 -0.403954 0.167344 -0.232404 -0.118525 0.189994 -0.034595 -0.600550 0.266215 0.278514 0.258032 0.239081 0.262510 0.237018 0.354290 0.394763 0.329035 0.361793 0.341079 0.252621 0.254975 0.211982 0.00000 1.59018153e+00 -8.74550785e-01 -4.94655861e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.0418 -2.2229 -1.2573 4.7811 -93.5277 -124.4400 -125.2717 16.5962 13.9778 -8.6253 20.8854 -10.0269 -10.8586 16.5962 13.9778 -8.6253 83.6123 22.2882 40.3805 -32.7903 -97.8288 25.2048 -3.9702 6.2223 -7.5876 -1.0173 -5899.6481 -1453.2238 -663.5499 192.5361 489.8786 69.8886 -112.3175 145.0821 -108.1919 -1509.0921 -1312.7314 -359.5088 -38.2319 82.9561 -32.8160 0 -1100.7300351 4.563E-9 2.374E-5 15.5278047,-7.4547349,-8.0730699,12.338905,10.3921186,-6.4127103 C01 [X(C11H14F1N5O4)] 1.5901815 -0.8745508 -0.4946559 @ 0.000012482 -0.000034400 -0.000013518 0.000002045 -0.000032471 0.000070716 0.000057130 0.000030666 -0.000005445 -0.000020795 0.000029762 -0.000021186 0.000006649 -0.000011889 -0.000010854 0.000011124 0.000046765 0.000043501 0.000036553 0.000020105 -0.000004950 -0.000008013 -0.000029092 -0.000012739 -0.000002899 -0.000004171 0.000001668 -0.000026824 -0.000003005 0.000003996 -0.000037588 -0.000024899 0.000050225 -0.000015604 0.000002072 -0.000088078 -0.000004050 -0.000056993 -0.000032483 0.000009919 0.000049145 -0.000004575 -0.000008593 -0.000014990 0.000028871 -0.000012964 0.000003938 -0.000016598 -0.000037838 -0.000062515 -0.000021490 -0.000014982 0.000017961 0.000028849 0.000033843 -0.000015553 0.000006784 -0.000007805 0.000053912 0.000006193 -0.000012626 0.000001888 0.000009976 0.000004595 -0.000009547 -0.000008668 -0.000005914 -0.000004176 -0.000009862 -0.000000419 0.000010919 -0.000003885 0.000001243 0.000002163 -0.000020004 0.000003510 0.000009672 -0.000000004 0.000003247 0.000006920 0.000000796 -0.000031187 -0.000006536 -0.000007297 0.000018744 0.000023107 0.000024276 0.000015395 0.000014751 -0.000001831 0.000004613 0.000006767 0.000008242 0.000010708 -0.000002067 -0.000001376 0.000002237 -0.000009409 -0.000000749 0.000007036 -0.000000924 -0.000002436 0.000007026 -0.000007878 0.000003937 285.1472031999998 AuxInfo=1/0/N:21,15,17,14,18,13,11,19,16,12,20,1,10,7,9,8,6,5,4,3,2/CRV:3.3,5.3,8.3,9.3,11.3,14.2,15.2,16.2/rA:35FOOOONN2N2N2NCCCCCC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;;;;s3;s2s6s11;s4s11;s2s13;s5s14;s6s8;s6s7;s7s16;s9s10s18;s1s8s9;s10;s11;s12;s13;s14;s15;s15;s3;s4;s17;s5;s10;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000272931 EM64L-G09RevD.01 13-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C11H14FN5O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 285.1472031999998 0 1 AuxInfo=1/0/N:21,15,17,14,18,13,11,19,16,12,20,1,10,7,9,8,6,5,4,3,2/CRV:3.3,5.3,8.3,9.3,11.3,14.2,15.2,16.2/rA:35FOOOONN2N2N2NCCCCCC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;;;;s3;s2s6s11;s4s11;s2s13;s5s14;s6s8;s6s7;s7s16;s9s10s18;s1s8s9;s10;s11;s12;s13;s14;s15;s15;s3;s4;s17;s5;s10;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15289.inp" -scrdir="/scratch/" chk=000272931-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 000272931 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 19 16 16 16 16 14 14 14 14 14 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 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000326 0.000074 0.097326 0.029191 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.800052e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1746.4039384954 238 560 238 78 78 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 35 35 35 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 0 285.1472031999998 AuxInfo=1/0/N:21,15,17,14,18,13,11,19,16,12,20,1,10,7,9,8,6,5,4,3,2/CRV:3.3,5.3,8.3,9.3,11.3,14.2,15.2,16.2/rA:35FOOOONN2N2N2NCCCCCC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;;;;s3;s2s6s11;s4s11;s2s13;s5s14;s6s8;s6s7;s7s16;s9s10s18;s1s8s9;s10;s11;s12;s13;s14;s15;s15;s3;s4;s17;s5;s10;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.085917 0.000000 6.911598 3.166713 0.000000 8.195083 3.246821 3.621771 0.000000 9.669663 3.737256 5.094367 2.745471 0.000000 4.779478 2.426591 3.732680 3.457533 5.211918 0.000000 5.459841 4.365524 5.808923 4.350628 6.167597 2.296773 0.000000 2.310465 3.950755 4.946795 5.887591 7.430642 2.487569 3.647507 0.000000 2.307805 5.997213 7.206815 7.454675 9.099331 4.098690 3.779899 2.454166 0.000000 4.676723 6.810338 8.228213 7.432380 9.140567 4.685083 3.104858 4.236158 2.369067 0.000000 6.530380 2.424764 1.465437 2.442642 4.344180 2.539356 4.455202 4.334140 6.383792 7.090653 0.000000 5.308385 1.471906 2.487704 3.176409 4.640064 1.467728 3.721772 3.064288 5.195084 6.098628 1.557716 0.000000 7.752621 2.444955 2.387077 1.463770 2.874919 3.347842 4.937397 5.485907 7.431846 7.861639 1.541394 2.459632 0.000000 7.515012 1.490224 3.052123 2.516666 2.490533 3.447255 5.170157 5.326984 7.344447 7.933904 2.428417 2.426312 1.555101 0.000000 8.366285 2.441316 4.553702 2.802893 1.482875 4.178229 5.355855 6.193542 7.910592 8.162767 3.739925 3.583177 2.587409 1.542367 0.000000 3.506361 3.443231 4.710789 4.838674 6.521520 1.399827 2.328483 1.367344 2.719817 3.692320 3.737241 2.530170 4.714777 4.691233 5.385130 0.000000 5.744317 3.234573 4.615349 3.097877 4.997824 1.413621 1.345203 3.590314 4.523906 4.355150 3.207824 2.608570 3.593505 3.889308 4.202693 2.251833 0.000000 4.074779 4.444023 5.844057 5.232522 6.989787 2.241629 1.408543 2.484685 2.412621 2.444048 4.687500 3.661603 5.480788 5.556434 5.967058 1.415890 2.176207 0.000000 3.573993 5.687180 7.046744 6.659286 8.370789 3.579079 2.597158 2.872686 1.377844 1.363977 5.999440 4.914728 6.882225 6.899464 7.297745 2.420756 3.590870 1.430096 0.000000 1.398350 5.207907 6.250164 7.038137 8.608793 3.587112 4.062681 1.347233 1.348570 3.578781 5.619147 4.378458 6.765059 6.606839 7.359174 2.226745 4.412551 2.676842 2.327628 0.000000 4.958164 8.116255 9.498472 8.892281 10.572090 6.036163 4.572320 5.163384 2.845657 1.467647 8.438133 7.401219 9.278498 9.309186 9.551970 4.909376 5.809921 3.809490 2.490451 4.193812 0.000000 6.609772 3.331815 2.142121 2.522548 4.938099 2.627922 4.135723 4.455550 6.239424 6.742686 1.105934 2.222610 2.201915 3.372964 4.495157 3.731385 3.010706 4.466759 5.751165 5.622023 8.088615 0.000000 4.588809 2.092005 2.581730 4.235055 5.586674 2.057195 4.323785 2.544772 4.924936 6.238735 2.224746 1.105926 3.357739 3.204127 4.456884 2.547823 3.422908 3.903865 4.944429 3.888674 7.414866 2.845371 0.000000 8.610055 3.334978 2.405283 2.125136 3.095654 4.376908 5.980501 6.392780 8.421794 8.902714 2.171461 3.368394 1.105130 2.213925 3.191788 5.714221 4.644794 6.523144 7.913968 7.695786 10.314309 2.738561 4.103657 0.000000 7.937217 2.107788 3.019610 3.406722 2.957237 4.293670 6.189622 5.869397 8.050426 8.849723 2.934103 3.047383 2.190083 1.107375 2.211600 5.444105 4.915353 6.449913 7.744564 7.180711 10.187132 3.982860 3.540479 2.376697 0.000000 7.980259 2.550670 4.959836 2.703351 2.065341 3.705298 4.491047 5.808737 7.258982 7.281799 3.877653 3.512094 2.926623 2.167585 1.099849 4.848156 3.462929 5.212939 6.523930 6.868580 8.675649 4.451558 4.468776 3.756565 3.090071 0.000000 8.619467 2.835771 5.223490 3.904046 2.144074 4.849402 6.061304 6.581328 8.303670 8.670074 4.575635 4.205312 3.538584 2.201305 1.104652 5.912928 5.000130 6.542805 7.787548 7.708954 10.000258 5.430311 4.915952 4.051928 2.477883 1.794202 0.000000 6.355193 3.671858 0.990271 4.390259 6.025848 3.833219 5.919259 4.582072 6.840973 8.049940 2.028720 2.727268 3.272321 3.870826 5.382974 4.559602 4.860236 5.754501 6.828269 5.820943 9.235716 2.422557 2.468305 3.372796 3.849113 5.700265 6.014845 0.000000 9.007579 3.679979 4.329411 0.999744 1.968478 4.262215 5.009380 6.698609 8.234506 8.108967 3.293057 3.941276 1.987749 2.674739 2.480400 5.637713 3.814520 5.974066 7.396534 7.844691 9.574787 3.494446 5.003643 2.386323 3.485226 2.479871 3.553366 5.182930 0.000000 6.789772 3.317088 4.550285 2.205249 4.200473 2.181886 2.176611 4.578846 5.609867 5.280462 3.084977 2.917000 3.050044 3.535884 3.671766 3.283977 1.088937 3.241255 4.634019 5.479537 6.747382 2.875923 3.920203 4.045864 4.613997 2.941303 4.602288 4.982446 2.843088 0.000000 10.268262 4.208655 5.308615 3.484185 0.988385 5.947633 7.080615 8.061190 9.862715 10.034635 4.810170 5.190534 3.323214 2.842499 2.050953 7.254355 5.874315 7.831291 9.209423 9.283114 11.457596 5.497230 6.041625 3.264073 2.937456 2.890428 2.354507 6.272679 2.735541 5.112175 0.000000 5.562583 6.839339 8.301833 7.069297 8.776493 4.721358 2.750550 4.796425 3.271606 1.021149 7.055727 6.183190 7.676970 7.823546 7.919233 3.988779 4.089041 2.593141 2.035105 4.361485 2.171858 6.649810 6.496275 8.715308 8.808392 6.973313 8.484018 8.223054 7.684836 4.875408 9.708903 0.000000 4.730608 8.500181 9.555258 9.269874 11.125904 6.325497 5.064822 5.212029 2.860999 2.129850 8.597911 7.634144 9.581352 9.710966 10.105965 5.131573 6.230581 4.181643 2.832499 4.144220 1.104493 8.183258 7.540971 10.572407 10.546062 9.288941 10.597439 9.188259 10.026968 7.196803 11.992231 2.896755 0.000000 4.703195 8.195764 9.802436 9.329242 10.802330 6.319333 5.069786 5.191773 2.832120 2.128097 8.790799 7.609470 9.613816 9.472256 9.684232 5.115944 6.233949 4.172713 2.817573 4.118289 1.104176 8.568329 7.542046 10.671304 10.298764 8.829890 10.017652 9.537478 9.980254 7.209915 11.656075 2.906750 1.780877 0.000000 6.059871 8.874503 10.305461 9.391107 11.054034 6.783013 5.048898 6.165559 3.920624 2.100628 9.169786 8.198946 9.916819 9.990471 10.116865 5.771961 6.361050 4.543452 3.372464 5.263984 1.101867 8.764902 8.311302 10.955451 10.921011 9.178452 10.586686 10.092770 10.022572 7.204970 11.973256 2.347163 1.799441 1.799411 0.000000 C11H14FN5O4 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 0 285.1472031999998 AuxInfo=1/0/N:21,15,17,14,18,13,11,19,16,12,20,1,10,7,9,8,6,5,4,3,2/CRV:3.3,5.3,8.3,9.3,11.3,14.2,15.2,16.2/rA:35FOOOONN2N2N2NCCCCCC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;;;;s3;s2s6s11;s4s11;s2s13;s5s14;s6s8;s6s7;s7s16;s9s10s18;s1s8s9;s10;s11;s12;s13;s14;s15;s15;s3;s4;s17;s5;s10;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6117130 0.1588157 0.1402068 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= 11935 NPrTT= 61908 LenC2= 10157 LenP2D= 32661. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.40D-03 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 228 228 228 228 228 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1100.44118693063 -1100.42991638364 0.011270546991 -1100.69614799006 -0.266231606427 -1100.68867182109 0.007476168977 -1100.72513951720 -0.036467696113 -1100.72984514608 -0.004705628876 -1100.73015062859 -0.000305482510 -1100.73018412056 -0.000033491974 -1100.73018775188 -0.000003631319 -1100.73003760483 0.000150147053 -1100.73003832129 -0.000000716459 -1100.73003816234 0.000000158941 -1100.73003843641 -0.000000274064 -1100.73003844347 -0.000000007058 -1100.73003844408 -0.000000000613 -1100.73003844419 -0.000000000107 -1100.73003844425 -0.000000000061 -1100.73003844423 0.000000000016 -1100.73003844 18 1.095981762924e+03 -6.071461373814e+03 2.128345633951e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477101. IVT= 191800 IEndB= 191800 NGot= 939524096 MDV= 534872836 LenX= 534872836 LenY= 534815751 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= 28441 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523504 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411295810. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.25D-14 1.00D-09 XBig12= 4.15D+02 1.46D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.25D-14 1.00D-09 XBig12= 1.77D+02 2.86D+00. 105 vectors produced by pass 2 Test12= 1.25D-14 1.00D-09 XBig12= 6.74D-01 6.72D-02. 105 vectors produced by pass 3 Test12= 1.25D-14 1.00D-09 XBig12= 7.22D-04 2.75D-03. 88 vectors produced by pass 4 Test12= 1.25D-14 1.00D-09 XBig12= 1.82D-07 8.16D-05. 14 vectors produced by pass 5 Test12= 1.25D-14 1.00D-09 XBig12= 1.45D-11 4.53D-07. 2 vectors produced by pass 6 Test12= 1.25D-14 1.00D-09 XBig12= 2.33D-15 7.10D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 524 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 241.973 7.930 164.054 -1.073 8.692 103.886 397.937 19.740 336.948 -9.074 38.212 168.880 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2884.600S 2018-03-13T23:34:30.000+01:00 -24.26654 -18.80140 -18.78999 -18.78678 -18.77518 -14.07140 -14.04004 -14.01446 -14.00955 -14.00737 -10.03911 -10.01200 -10.00193 -9.98476 -9.98476 -9.97683 -9.97350 -9.97127 -9.96754 -9.94115 -9.93433 -1.10338 -0.98562 -0.96556 -0.95968 -0.94800 -0.94053 -0.91659 -0.88052 -0.83423 -0.81500 -0.72467 -0.71844 -0.70939 -0.66013 -0.64389 -0.60671 -0.59585 -0.58635 -0.55321 -0.54967 -0.52446 -0.50968 -0.49699 -0.49451 -0.47485 -0.46190 -0.45820 -0.44126 -0.44009 -0.43425 -0.43329 -0.42672 -0.40847 -0.40161 -0.39908 -0.39150 -0.37944 -0.36753 -0.36147 -0.35750 -0.33590 -0.32941 -0.32306 -0.31752 -0.31185 -0.30640 -0.29468 -0.28397 -0.26883 -0.25810 -0.24935 -0.24526 -0.24135 -0.23746 -0.22784 -0.21446 -0.19778 -0.06368 -0.04166 -0.01963 -0.01287 0.00802 0.04929 0.05406 0.06019 0.06823 0.07469 0.08389 0.09480 0.09586 0.09746 0.10882 0.11443 0.11830 0.12436 0.12672 0.12914 0.13414 0.13857 0.14759 0.16086 0.16818 0.17371 0.17762 0.19045 0.19618 0.20215 0.21106 0.21323 0.22582 0.22916 0.23715 0.24102 0.24830 0.25706 0.26154 0.27596 0.27880 0.29002 0.29552 0.29824 0.30409 0.30544 0.31370 0.32053 0.32886 0.33231 0.33975 0.34975 0.35045 0.35206 0.36024 0.37549 0.38606 0.40095 0.40508 0.40939 0.41401 0.41997 0.43142 0.44650 0.44737 0.46403 0.47747 0.48630 0.49056 0.50951 0.52166 0.54081 0.55472 0.55717 0.56994 0.57929 0.58798 0.60929 0.61446 0.63331 0.64648 0.65527 0.66999 0.67365 0.68052 0.70070 0.71719 0.72101 0.74062 0.78124 0.79691 0.80634 0.81018 0.82205 0.82964 0.84296 0.84439 0.86652 0.88350 0.89302 0.89912 0.90647 0.91771 0.92632 0.93767 0.96028 0.96737 0.98213 1.00296 1.01813 1.02734 1.04760 1.05084 1.05530 1.06998 1.07466 1.07934 1.09084 1.10887 1.13471 1.15088 1.17515 1.19845 1.22190 1.23493 1.26771 1.29604 1.32398 1.35637 1.39877 1.41726 1.47248 1.48728 1.56513 1.62471 1.70880 1.77570 1.80620 1.90304 22.32982 22.40521 22.41842 22.48706 22.49450 22.53884 22.55811 22.58459 22.59762 22.62318 22.71707 31.47099 31.47928 31.51509 31.54514 31.56437 41.43678 41.50207 41.52186 41.55069 52.97381 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 F O O O O N N N N N 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 -0.159666 -0.255845 -0.451738 -0.475979 -0.479441 -0.172518 -0.082248 -0.053015 -0.065532 -0.358846 -0.156413 -0.106703 -0.148176 -0.042895 -0.403964 0.167099 -0.232305 -0.118438 0.190033 -0.034666 -0.600494 0.266194 0.278544 0.258002 0.239070 0.262486 0.237011 0.354292 0.394758 0.328993 0.361799 0.341076 0.252614 0.254941 0.211970 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 F O O O O N N N N N C C C C C C C C C C C -0.159666 -0.255845 -0.097445 -0.081221 -0.117642 -0.172518 -0.082248 -0.053015 -0.065532 -0.017770 0.109781 0.171841 0.109826 0.196175 0.095532 0.167099 0.096688 -0.118438 0.190033 -0.034666 0.119031 0.00000 1.59793990e+00 -9.56848046e-01 -2.64222329e-01 2.41973102e+02 7.92952553e+00 1.64054272e+02 -1.07264550e+00 8.69155685e+00 1.03885991e+02 -48.2950 -6.1048 -0.0003 0.0003 0.0007 5.4879 8.7524 15.2975 34.2166 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -48.2209 14.0342 33.9984 48.0969 83.6384 98.7841 112.1908 130.2755 140.1020 159.1829 183.5830 207.4914 220.7311 235.2985 260.7012 282.4002 298.5046 309.7297 325.8779 332.4024 368.5752 386.2983 405.4505 445.8907 454.8735 469.7867 553.3498 555.5514 570.6368 623.6931 639.2810 663.3216 686.0242 700.8518 719.4495 721.6210 733.3303 764.6152 782.8065 808.1562 811.7606 878.5521 882.8968 921.4227 938.4360 947.5920 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