Gaussian 09 GINC-KIMIK2065 CBGUSER 000156532 EM64L-G09RevD.01 31-Aug-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 338.20639999999975 0 1 AuxInfo=1/0/N:26,25,21,24,10,11,13,14,19,8,18,9,23,15,16,12,17,20,22,7,3,4,6,5,1,2/CRV:3.3,4.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.1/rA:43OOO1OOON2C3C3CCC3C3C3C3C3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s7s10;s7s9;s8;s9;s1s13;s2s14s15;s3s12;s17;s1s2;s4s18;s18;s5s20;s6s22;s21s23;s5;s6;s10;s10;s11;s11;s13;s14;s19;s19;s21;s24;s4;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1387.inp" -scrdir="/scratch/" chk=000156532.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000156532 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 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 13 13 14 14 15 17 18 18 19 19 20 21 21 22 23 24 25 25 25 26 26 26 15 19 16 19 17 20 37 22 25 23 26 11 12 9 10 13 12 14 11 27 28 29 30 17 15 31 16 32 16 18 20 21 33 34 22 24 35 23 24 36 38 39 40 41 42 43 1.3613 1.442 1.3616 1.4419 1.2199 1.3642 0.9685 1.3637 1.4256 1.3623 1.4262 1.4681 1.29 1.4117 1.5016 1.3995 1.475 1.3977 1.5241 1.0958 1.0966 1.0973 1.0955 1.4876 1.3803 1.0846 1.3803 1.0837 1.3768 1.4756 1.3852 1.3857 1.0962 1.096 1.3949 1.3949 1.0849 1.3948 1.3949 1.0866 1.0957 1.0935 1.0941 1.0946 1.0934 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 15 16 20 22 23 11 9 9 10 8 8 12 8 8 8 11 11 27 7 7 7 10 10 29 7 7 9 8 8 15 9 9 16 1 1 13 2 2 14 3 3 12 17 17 20 1 1 1 2 2 33 4 4 18 18 18 24 5 5 20 6 6 22 21 21 23 5 5 5 38 38 39 6 6 6 41 41 42 1 2 4 5 6 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 19 19 37 25 26 12 10 13 13 12 14 14 11 27 28 27 28 28 10 29 30 29 30 30 9 17 17 15 31 31 16 32 32 13 16 16 14 15 15 12 18 18 20 21 21 2 33 34 33 34 34 18 22 22 24 35 35 20 23 23 22 24 24 23 36 36 38 39 40 39 40 40 41 42 43 42 43 43 101.0313 101.0459 111.4703 116.9828 117.025 117.1163 118.3904 120.0844 121.4699 116.3931 121.2253 122.3796 109.5631 110.8235 108.6451 109.3205 110.4058 108.0683 112.2707 108.8993 108.5672 110.8952 109.1037 106.9365 124.6828 115.2424 120.0659 117.657 121.3278 121.0152 117.1051 122.4637 120.4312 125.7779 112.3154 121.9067 125.7234 112.2657 122.0105 115.9671 123.7226 120.3091 120.2351 118.3979 121.367 113.3414 108.6736 108.6687 108.6749 108.672 108.7212 120.9573 119.7211 119.3216 119.3051 123.1213 117.5735 120.0963 119.8995 120.0042 120.6047 119.4021 119.9931 120.0088 119.6263 120.3648 112.2672 110.0656 107.906 110.3834 108.1147 107.9575 110.6605 108.245 110.478 108.6359 110.0897 108.6675 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 19 19 15 15 15 19 19 16 16 16 37 37 25 25 22 22 22 26 26 23 23 23 12 12 12 11 11 10 10 13 13 9 9 9 13 13 13 9 9 10 10 8 8 14 14 8 8 12 12 8 8 8 27 27 27 28 28 28 7 7 9 9 8 8 31 31 9 9 32 32 1 1 13 13 3 3 12 12 17 17 21 21 17 17 20 20 4 4 18 18 18 18 35 35 5 5 20 20 6 6 22 22 1 1 1 1 1 2 2 2 2 2 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 15 15 19 19 19 16 16 19 19 19 20 20 22 22 25 25 25 23 23 26 26 26 11 11 11 12 12 9 9 9 9 10 10 10 10 10 10 13 13 13 13 12 12 12 12 14 14 14 14 11 11 11 11 11 11 11 11 11 17 17 17 17 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 23 23 23 23 24 24 24 24 13 16 2 33 34 14 15 1 33 34 18 22 20 23 38 39 40 22 24 41 42 43 10 29 30 9 17 12 14 12 14 11 27 28 11 27 28 15 31 15 31 7 17 7 17 16 32 16 32 7 29 30 7 29 30 7 29 30 3 18 3 18 1 16 1 16 2 15 2 15 2 14 2 14 20 21 20 21 4 22 4 22 24 35 24 35 5 23 5 23 23 36 23 36 6 24 6 24 21 36 21 36 179.9492 -0.1414 0.1322 -120.7956 121.0529 179.7651 -0.02 -0.0722 120.8549 -120.991 -2.8018 177.1999 -120.0076 60.0045 26.537 -96.8473 145.5742 90.0018 -90.0225 -60.1831 -179.1237 62.0038 39.2667 -83.9345 159.9733 -3.5493 177.538 -0.9659 178.5387 -178.3031 1.2014 33.9865 154.7045 -86.7057 -148.7149 -27.9969 90.5929 -1.1638 178.8894 -178.4173 1.6359 -16.9464 161.9172 163.5552 -17.5811 -0.4864 179.5617 178.9881 -0.9638 -52.9422 69.131 -173.3387 -174.5681 -52.4949 65.0354 66.6753 -171.2516 -53.7212 -90.6522 88.9672 90.3808 -89.9998 -179.6243 0.4746 0.3227 -179.5785 -179.99 -0.2245 -0.0371 179.7284 0.1113 -179.6829 -179.9753 0.2304 -0.3716 179.5863 -179.9602 -0.0023 -0.0407 179.9576 -179.9974 0.001 -179.977 -0.0375 -0.0196 179.9199 0.0184 -179.9937 -179.9799 0.008 0.0293 -179.9522 -179.9135 0.105 -0.0346 179.9898 179.9775 0.0019 -179.9965 -0.0152 -0.0206 179.9607 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 236 258 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 43 43 43 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= 18145 NPrTT= 94125 LenC2= 14930 LenP2D= 46599. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 2.38D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 41 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00001 0.00048 0.00571 0.00678 0.00760 0.00825 0.01007 0.01368 0.01441 0.01486 0.01694 0.01821 0.01913 0.01961 0.02060 0.02153 0.02168 0.02190 0.02203 0.02222 0.02237 0.02239 0.02284 0.02289 0.02324 0.02333 0.02460 0.02522 0.03897 0.04136 0.04733 0.05699 0.06268 0.07575 0.08996 0.09289 0.09603 0.10140 0.10175 0.10287 0.10758 0.10914 0.11394 0.11585 0.11863 0.12367 0.13813 0.15230 0.15721 0.15883 0.15988 0.15993 0.16046 0.16135 0.16412 0.17536 0.19749 0.20388 0.21577 0.21902 0.22303 0.23124 0.23672 0.24085 0.24175 0.24541 0.24831 0.24917 0.25048 0.25791 0.26326 0.27360 0.27774 0.28700 0.30662 0.31265 0.31715 0.33029 0.33267 0.33985 0.34067 0.34081 0.34097 0.34157 0.34196 0.34288 0.34351 0.34475 0.34526 0.34637 0.34839 0.35201 0.35285 0.35417 0.35475 0.35546 0.36207 0.38047 0.39025 0.39314 0.39803 0.41285 0.42673 0.42967 0.44189 0.44481 0.44988 0.45503 0.46337 0.47264 0.47505 0.47832 0.48020 0.48634 0.49281 0.51454 0.53240 0.56805 0.66774 0.71516 0.89243 0.96317 1.12142 RFO step: Lambda=-8.38551367D-08. 1 2 0.00105892 0.00000081 0.00000181 0.00000179 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 2.66728 2.82253 2.68466 2.80295 2.46957 2.59813 1.98732 2.66128 2.80000 2.62059 2.79274 2.81393 2.49417 2.70876 2.87482 2.67926 2.82435 2.70483 2.91236 2.08789 2.09917 2.10036 2.08535 2.86772 2.64073 2.06629 2.62858 2.06095 2.66735 2.75153 2.73953 2.70514 2.08065 2.08943 2.69521 2.62595 2.06107 2.68951 2.70507 2.06569 2.08084 2.09344 2.08046 2.08344 2.08091 2.07984 1.83486 1.83823 1.84941 2.03936 2.15386 2.03911 2.05936 2.11087 2.11246 2.03817 2.10221 2.14266 1.91714 1.93700 1.91093 1.92715 1.90408 1.86664 1.96815 1.87841 1.87814 1.92122 1.94238 1.87173 2.16917 2.01360 2.09969 2.05024 2.11627 2.11667 2.04542 2.10601 2.13115 2.22608 1.93272 2.12384 2.22626 1.92262 2.13371 2.04594 2.09883 2.13840 2.06292 2.16210 2.05816 1.87647 1.89899 1.89542 1.90642 1.90904 1.97495 2.10891 2.05776 2.11652 2.11110 2.07359 2.09805 2.12102 2.08715 2.07253 2.21811 1.96953 2.09554 2.11206 2.12510 2.04602 1.92549 1.92790 1.82972 1.92384 1.93337 1.92172 1.93769 1.80938 1.93988 1.92701 1.90905 1.93947 -3.06897 0.10799 -0.17870 -2.24138 1.88517 3.05903 -0.11920 0.18261 2.24049 -1.87244 -0.01194 3.13033 -1.00342 2.21485 1.14864 -0.98278 -3.05239 0.09137 -3.05454 -1.19589 3.01818 0.93329 0.66293 -1.45937 2.81170 -0.02620 3.07461 -0.00389 3.11978 -3.11213 0.01155 0.59163 2.72766 -1.49890 -2.58335 -0.44732 1.60930 -0.00264 -3.14118 -3.10986 0.03478 -0.32580 2.85847 2.83416 -0.26475 -0.01172 3.09338 3.11084 -0.06724 -0.92324 1.17463 -3.03581 -3.06510 -0.96723 1.10551 1.17147 -3.01385 -0.94111 -2.28430 0.85276 0.81827 -2.32786 -3.10841 -0.00569 0.03014 3.13285 3.10447 0.00355 -0.00006 -3.10098 0.00671 3.11396 -3.10192 0.00532 0.01912 -3.11928 -3.11781 0.02698 0.01803 -3.12427 -3.12656 0.01433 -3.13868 -0.02895 0.00610 3.11583 0.04299 3.10853 -3.09792 -0.03238 -0.00791 3.12991 -3.11719 0.02062 -0.04876 3.09742 -3.11582 0.03037 3.13486 -0.00312 -0.01071 3.13449 0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00003 0.00006 -0.00005 -0.00005 -0.00003 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00002 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00000 -0.00002 0.00000 -0.00001 -0.00004 0.00003 0.00001 0.00000 -0.00001 -0.00005 0.00000 0.00000 -0.00006 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00005 0.00000 -0.00007 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00005 0.00004 -0.00003 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00004 -0.00003 0.00004 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0.00233 0.00233 -0.00039 0.00004 -0.00005 0.00090 -0.00030 -0.00039 -0.00041 -0.00922 -0.00828 0.00734 0.00746 0.00746 0.00047 0.00063 0.00052 -0.00026 0.00020 0.00032 0.00015 0.00027 0.00011 -0.00013 -0.00031 -0.00027 -0.00009 -0.00026 -0.00023 -0.00004 0.00002 -0.00009 -0.00002 -0.00013 -0.00061 0.00004 -0.00044 -0.00008 -0.00010 -0.00026 -0.00027 -0.00024 -0.00027 -0.00029 -0.00010 -0.00013 -0.00015 -0.00015 -0.00018 -0.00021 -0.00135 -0.00137 -0.00091 -0.00093 0.00040 -0.00006 0.00034 -0.00012 -0.00049 -0.00002 -0.00047 0.00000 0.00010 -0.00029 0.00049 0.00010 -0.00040 -0.00060 -0.00038 -0.00057 0.00052 0.00008 0.00070 0.00026 -0.00004 -0.00005 -0.00023 -0.00024 0.00053 -0.00041 0.00097 0.00002 -0.00008 0.00013 -0.00007 0.00015 -0.00027 -0.00127 0.00066 -0.00034 -0.00049 -0.00070 0.00037 0.00017 0.00003 -0.00006 -0.00003 -0.00003 0.00007 0.00004 0.00009 0.00017 -0.00022 -0.00012 -0.00006 -0.00005 -0.00001 0.00000 0.00001 0.00003 0.00007 0.00005 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00004 -0.00005 0.00000 -0.00004 -0.00001 0.00002 -0.00008 0.00010 -0.00001 0.00000 0.00001 -0.00008 -0.00002 0.00000 0.00007 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00003 -0.00002 0.00000 0.00000 0.00001 -0.00008 -0.00002 0.00043 0.00001 0.00008 0.00004 -0.00012 -0.00005 -0.00007 0.00012 -0.00004 -0.00002 0.00003 -0.00010 0.00014 0.00000 -0.00001 0.00005 0.00004 -0.00012 0.00003 0.00003 -0.00004 -0.00002 0.00007 0.00000 -0.00003 0.00002 0.00004 -0.00006 0.00002 0.00004 -0.00003 -0.00001 0.00001 -0.00001 0.00000 -0.00003 -0.00007 0.00010 0.00000 0.00009 -0.00009 0.00000 0.00001 0.00003 -0.00001 0.00002 -0.00005 -0.00007 0.00003 0.00004 0.00003 -0.00007 0.00004 -0.00009 0.00003 0.00005 0.00029 -0.00017 -0.00012 0.00008 -0.00007 -0.00001 0.00010 0.00009 0.00004 -0.00006 -0.00015 -0.00002 0.00016 -0.00010 -0.00007 0.00003 -0.00001 0.00000 -0.00002 0.00009 -0.00016 -0.00015 -0.00012 -0.00006 -0.00012 0.00018 0.00018 0.00013 -0.00008 0.00004 0.00007 0.00026 -0.00002 -0.00008 -0.00013 -0.00170 -0.00136 0.00223 0.00219 0.00228 0.00027 0.00040 0.00033 -0.00021 0.00001 0.00026 0.00011 0.00024 0.00009 -0.00021 -0.00038 -0.00038 -0.00019 -0.00036 -0.00036 -0.00008 -0.00001 -0.00010 -0.00003 -0.00004 -0.00027 0.00011 -0.00012 -0.00002 -0.00005 -0.00018 -0.00021 -0.00003 -0.00007 -0.00010 0.00009 0.00005 0.00003 0.00007 0.00003 0.00000 -0.00099 -0.00114 -0.00078 -0.00093 0.00012 0.00000 0.00005 -0.00006 -0.00012 -0.00005 -0.00009 -0.00002 0.00002 -0.00003 0.00012 0.00006 -0.00012 -0.00022 0.00004 -0.00006 0.00006 -0.00006 0.00015 0.00003 0.00026 0.00010 0.00016 0.00001 -0.00028 -0.00048 -0.00017 -0.00036 -0.00003 -0.00015 0.00013 0.00001 0.00066 0.00030 0.00086 0.00049 -0.00063 -0.00051 -0.00031 -0.00019 2.66731 2.82247 2.68463 2.80292 2.46965 2.59817 1.98741 2.66144 2.79978 2.62047 2.79269 2.81388 2.49416 2.70876 2.87483 2.67929 2.82442 2.70488 2.91235 2.08790 2.09915 2.10037 2.08534 2.86776 2.64068 2.06629 2.62855 2.06093 2.66738 2.75145 2.73963 2.70513 2.08064 2.08944 2.69513 2.62593 2.06107 2.68958 2.70508 2.06569 2.08086 2.09345 2.08048 2.08342 2.08089 2.07985 1.83486 1.83824 1.84933 2.03934 2.15429 2.03912 2.05944 2.11091 2.11235 2.03812 2.10214 2.14277 1.91710 1.93697 1.91097 1.92705 1.90421 1.86664 1.96813 1.87845 1.87818 1.92109 1.94241 1.87175 2.16913 2.01358 2.09977 2.05025 2.11624 2.11669 2.04546 2.10595 2.13117 2.22611 1.93270 2.12383 2.22627 1.92261 2.13372 2.04591 2.09877 2.13850 2.06291 2.16219 2.05807 1.87646 1.89901 1.89545 1.90641 1.90906 1.97490 2.10883 2.05779 2.11656 2.11113 2.07352 2.09809 2.12093 2.08717 2.07258 2.21840 1.96935 2.09542 2.11214 2.12503 2.04601 1.92559 1.92799 1.82976 1.92378 1.93322 1.92170 1.93786 1.80928 1.93981 1.92703 1.90903 1.93948 -3.06899 0.10808 -0.17886 -2.24153 1.88505 3.05897 -0.11932 0.18278 2.24067 -1.87231 -0.01202 3.13037 -1.00335 2.21511 1.14862 -0.98286 -3.05252 0.08967 -3.05590 -1.19365 3.02037 0.93557 0.66320 -1.45896 2.81203 -0.02641 3.07462 -0.00363 3.11989 -3.11189 0.01163 0.59141 2.72728 -1.49928 -2.58354 -0.44768 1.60895 -0.00272 -3.14119 -3.10996 0.03475 -0.32585 2.85820 2.83428 -0.26487 -0.01174 3.09333 3.11066 -0.06745 -0.92327 1.17456 -3.03591 -3.06501 -0.96718 1.10554 1.17153 -3.01382 -0.94110 -2.28529 0.85162 0.81749 -2.32879 -3.10829 -0.00569 0.03019 3.13279 3.10436 0.00350 -0.00015 -3.10100 0.00674 3.11393 -3.10180 0.00539 0.01900 -3.11950 -3.11777 0.02691 0.01809 -3.12433 -3.12641 0.01436 -3.13841 -0.02884 0.00626 3.11584 0.04270 3.10805 -3.09809 -0.03274 -0.00794 3.12975 -3.11706 0.02063 -0.04810 3.09772 -3.11496 0.03087 3.13423 -0.00363 -0.01102 3.13430 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000014 0.004203 0.001059 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.476083e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 13 13 14 14 15 17 18 18 19 19 20 21 21 22 23 24 25 25 25 26 26 26 15 19 16 19 17 20 37 22 25 23 26 11 12 9 10 13 12 14 11 27 28 29 30 17 15 31 16 32 16 18 20 21 33 34 22 24 35 23 24 36 38 39 40 41 42 43 1.4115 1.4936 1.4207 1.4833 1.3068 1.3749 1.0516 1.4083 1.4817 1.3868 1.4779 1.4891 1.3199 1.4334 1.5213 1.4178 1.4946 1.4313 1.5412 1.1049 1.1108 1.1115 1.1035 1.5175 1.3974 1.0934 1.391 1.0906 1.4115 1.456 1.4497 1.4315 1.101 1.1057 1.4262 1.3896 1.0907 1.4232 1.4315 1.0931 1.1011 1.1078 1.1009 1.1025 1.1012 1.1006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 15 16 20 22 23 11 9 9 10 8 8 12 8 8 8 11 11 27 7 7 7 10 10 29 7 7 9 8 8 15 9 9 16 1 1 13 2 2 14 3 3 12 17 17 20 1 1 1 2 2 33 4 4 18 18 18 24 5 5 20 6 6 22 21 21 23 5 5 5 38 38 39 6 6 6 41 41 42 1 2 4 5 6 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 19 19 37 25 26 12 10 13 13 12 14 14 11 27 28 27 28 28 10 29 30 29 30 30 9 17 17 15 31 31 16 32 32 13 16 16 14 15 15 12 18 18 20 21 21 2 33 34 33 34 34 18 22 22 24 35 35 20 23 23 22 24 24 23 36 36 38 39 40 39 40 40 41 42 43 42 43 43 105.1298 105.3229 105.9636 116.8469 123.4073 116.8324 117.9927 120.9439 121.0352 116.7785 120.448 122.7652 109.844 110.9818 109.4884 110.4173 109.0955 106.9504 112.7664 107.6249 107.6095 110.0777 111.2899 107.242 124.2845 115.3708 120.3035 117.4703 121.2532 121.2763 117.194 120.6656 122.1059 127.5448 110.737 121.687 127.5555 110.158 122.2526 117.2237 120.2543 122.5214 118.1965 123.8793 117.924 107.5136 108.8044 108.5997 109.2296 109.38 113.1563 120.8315 117.9009 121.2676 120.9571 118.8081 120.2095 121.5255 119.5847 118.7474 127.0882 112.8455 120.0658 121.0121 121.7592 117.2284 110.3222 110.4606 104.8351 110.2281 110.7738 110.1065 111.0217 103.6698 111.1471 110.4093 109.3803 111.1237 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 19 19 15 15 15 19 19 16 16 16 37 37 25 25 22 22 22 26 26 23 23 23 12 12 12 11 11 10 10 13 13 9 9 9 13 13 13 9 9 10 10 8 8 14 14 8 8 12 12 8 8 8 27 27 27 28 28 28 7 7 9 9 8 8 31 31 9 9 32 32 1 1 13 13 3 3 12 12 17 17 21 21 17 17 20 20 4 4 18 18 18 18 35 35 5 5 20 20 6 6 22 1 1 1 1 1 2 2 2 2 2 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 15 15 19 19 19 16 16 19 19 19 20 20 22 22 25 25 25 23 23 26 26 26 11 11 11 12 12 9 9 9 9 10 10 10 10 10 10 13 13 13 13 12 12 12 12 14 14 14 14 11 11 11 11 11 11 11 11 11 17 17 17 17 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 23 23 23 23 24 24 24 13 16 2 33 34 14 15 1 33 34 18 22 20 23 38 39 40 22 24 41 42 43 10 29 30 9 17 12 14 12 14 11 27 28 11 27 28 15 31 15 31 7 17 7 17 16 32 16 32 7 29 30 7 29 30 7 29 30 3 18 3 18 1 16 1 16 2 15 2 15 2 14 2 14 20 21 20 21 4 22 4 22 24 35 24 35 5 23 5 23 23 36 23 36 6 24 6 24 21 36 21 -175.8392 6.1874 -10.2385 -128.4215 108.0124 175.2696 -6.8298 10.4626 128.3705 -107.2831 -0.6843 179.3548 -57.4916 126.9014 65.8124 -56.309 -174.8892 5.2351 -175.0121 -68.5194 172.9292 53.4738 37.9831 -83.6155 161.0987 -1.5013 176.1624 -0.2228 178.7504 -178.3116 0.6616 33.8978 156.2835 -85.8806 -148.0152 -25.6295 92.2063 -0.1514 -179.9766 -178.1818 1.9929 -18.667 163.7781 162.3856 -15.1692 -0.6717 177.2375 178.2382 -3.8526 -52.8975 67.3015 -173.939 -175.6174 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 338.20639999999975 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2.780458 2.177949 8.276658 3.456854 1.090672 3.951323 3.444709 2.155392 6.213577 5.893692 4.954179 3.508631 4.378619 3.527703 6.343034 5.086346 9.188032 8.572535 0.000000 10.080144 9.503884 5.841318 5.293082 4.607387 2.488891 4.817112 6.853364 6.323046 6.333260 5.818780 5.132905 8.104410 7.205177 8.758804 8.361842 4.716582 3.456834 10.464428 3.918887 2.173685 3.442443 2.162372 1.093115 5.696654 3.962556 7.258714 5.700679 6.744269 5.626681 8.685889 7.162732 11.425374 10.616511 2.513850 0.000000 7.858379 6.137272 1.508158 1.051644 3.840637 5.705852 4.523879 5.855672 4.454178 6.486035 5.918086 3.676546 6.867381 4.258005 6.703187 5.541309 2.223890 2.418448 7.562019 1.947185 3.840138 3.255098 4.399107 4.614767 3.904927 6.283900 7.528793 6.654178 6.151844 6.615573 7.909907 3.395558 8.203936 7.941379 4.542467 5.695331 0.000000 10.322557 8.450316 4.579076 2.250973 2.131007 4.900397 7.165744 8.561411 7.222936 9.112144 8.627897 6.431860 9.520612 6.945010 9.277439 8.081607 4.933670 4.256107 9.832133 2.881870 5.214223 2.798642 4.136448 5.167712 1.101133 4.762330 10.207347 9.005315 9.051117 9.159688 10.542693 6.061886 10.530670 9.940640 6.237519 6.157092 3.142519 0.000000 10.702467 9.030912 5.530542 3.422608 2.137805 4.058606 7.586006 8.886451 7.685772 9.327241 9.002320 6.912221 9.825373 7.527731 9.666307 8.597999 5.537269 4.569286 10.290322 3.370949 5.115158 2.735674 3.620531 4.733872 1.107802 3.859375 10.429755 9.005367 9.614660 9.436681 10.775538 6.802459 11.110071 10.241755 6.137329 5.543333 4.311432 1.811976 0.000000 12.007500 10.195674 6.259253 3.827578 2.059806 4.610432 8.487874 10.095455 8.814965 10.501026 9.963060 7.909660 11.108292 8.650501 10.943505 9.797292 6.434689 5.487937 11.546293 4.077995 6.133891 3.336630 4.361840 5.678506 1.100932 3.941242 11.603338 10.283466 10.460855 10.360209 12.094170 7.816476 12.279247 11.593584 7.215357 6.496107 4.823469 1.812315 1.810469 0.000000 12.659277 11.342502 7.315661 5.259383 2.615999 2.137420 8.259722 10.145048 9.151910 10.128872 9.606414 8.054867 11.281877 9.434960 11.470516 10.621498 6.870796 5.490655 12.536958 4.544362 5.315306 3.148442 2.912018 4.212183 3.224448 1.102511 11.184748 9.631068 10.350021 9.692342 12.096737 8.904545 13.437549 12.531781 6.291461 4.528892 6.234942 4.282903 3.097353 3.289839 0.000000 13.598060 12.489430 8.281768 6.423242 3.870892 2.041033 8.587418 10.736317 9.882701 10.465473 9.828159 8.655733 11.959276 10.391160 12.337721 11.619501 7.643897 6.196204 13.643602 5.502657 5.682177 4.103681 3.346866 4.368941 4.848618 1.101169 11.456764 9.913807 10.603835 9.710063 12.684719 9.972896 14.566748 13.691632 6.517594 4.314060 7.345130 5.841570 4.841615 4.898525 1.809653 0.000000 12.979080 11.667667 7.136923 5.079431 2.476618 2.137518 7.891856 10.166426 9.153569 10.028411 9.250893 7.878038 11.421404 9.558667 11.704682 10.854551 6.695886 5.328309 12.931033 4.378946 5.182323 3.019010 2.817917 4.113435 3.650561 1.100605 11.059260 9.652226 9.887151 9.251045 12.240016 9.011663 13.775331 13.075772 6.155837 4.464324 6.048118 4.527161 4.022258 3.663940 1.797827 1.815885 0.000000 0.4214111 0.0929647 0.0817848 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= 281 281 281 281 282 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 18145 NPrTT= 94125 LenC2= 14496 LenP2D= 45005. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 2.75D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 277 277 277 277 277 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1238.31284206178 -1238.35462998347 -0.041787921688 -1238.57488624747 -0.220256263998 -1238.61387451966 -0.038988272196 -1238.64916514472 -0.035290625056 -1238.65262121764 -0.003456072916 -1238.65294408567 -0.000322868038 -1238.65297778219 -0.000033696518 -1238.65298864723 -0.000010865040 -1238.65305308942 -0.000064442189 -1238.65306171573 -0.000008626307 -1238.65305700734 0.000004708390 -1238.65306244498 -0.000005437639 -1238.65306260074 -0.000000155760 -1238.65306260202 -0.000000001284 -1238.65306260204 -0.000000000018 -1238.65306260205 -0.000000000011 -1238.65306260 17 1.235294216682e+03 -7.485281111093e+03 2.716363639054e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281472 IEndB= 281472 NGot= 402653184 MDV= 402475083 LenX= 402475083 LenY= 402388206 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.02286232e+00 -4.54671774e-01 -1.97458512e+00 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 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014829934 -0.007886789 -0.007810610 0.001751021 -0.019753494 0.007174601 -0.004847859 -0.014217220 0.091112007 -0.039852076 -0.018344597 -0.002860144 -0.012008556 0.013593614 0.025109364 -0.008709442 -0.031746665 -0.015303942 -0.008605532 0.024481870 0.004275284 0.005323115 0.001496407 -0.005282337 -0.007425957 0.012434087 0.003932719 0.006704986 0.000097072 0.002612640 -0.002854987 0.007450016 -0.007318278 0.007324477 -0.010606077 -0.015021733 0.002771731 0.007965460 -0.005196159 -0.004069637 -0.008619937 0.004967171 -0.003804756 0.039266820 -0.014335423 -0.036235231 0.024900967 0.016664347 -0.008324233 0.002283703 -0.066610835 0.043519710 0.019142530 0.008620568 0.037553570 -0.066450691 0.000462329 -0.008215762 -0.004229802 0.021703976 -0.007663161 -0.001456752 -0.030475582 -0.008231045 -0.005543965 -0.002530274 0.016431289 0.011922021 0.000349762 0.015320725 0.007334940 -0.011597098 -0.012210988 -0.020489989 -0.002850764 -0.014241450 0.011444504 -0.002410801 0.004365703 0.001855173 -0.004213393 -0.005478584 0.002845600 -0.006779380 0.005559970 -0.000095817 0.006288591 -0.002999139 0.006056524 0.000742010 0.004273077 0.002209389 -0.003862831 -0.004055937 -0.001648699 0.004839519 0.005039520 0.000087640 0.004725719 -0.002378228 -0.004210226 -0.005083749 0.006269335 0.002974160 0.002836383 -0.002610449 -0.000864724 -0.005652154 0.030572214 0.013426770 0.013675344 0.004835628 -0.002790131 -0.004276129 -0.002379781 -0.002318125 -0.008108692 -0.001823744 -0.000969978 0.007188062 -0.003700266 0.004715192 0.006771406 -0.001956579 -0.004332406 -0.003247181 0.002237374 0.008591623 -0.003224312 0.091112007 0.017055668 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1238.70721385450 -1238.70722079576 -0.000006941262 -1238.70721930259 0.000001493175 -1238.70731206334 -0.000092760753 -1238.70731571702 -0.000003653676 -1238.70730976698 0.000005950037 -1238.70731812157 -0.000008354586 -1238.70731837817 -0.000000256605 -1238.70731837900 -0.000000000833 -1238.70731837921 -0.000000000202 -1238.70731837926 -0.000000000057 -1238.70731837930 -0.000000000037 -1238.70731838 12 1.233011021483e+03 -7.350191814884e+03 2.650722045364e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281472 IEndB= 281472 NGot= 402653184 MDV= 402475083 LenX= 402475083 LenY= 402388206 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.822835 -18.816839 -18.803180 -18.782238 -18.775787 -18.769278 -14.004918 -10.025377 -9.998731 -9.982725 -9.982652 -9.980371 -9.976442 -9.964286 -9.961888 -9.947402 -9.936229 -9.933611 -9.931031 -9.930568 -9.924477 -9.923185 -9.918933 -9.915782 -9.914066 -9.905881 -1.037879 -0.982483 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0.217679 0.218520 0.222843 0.224871 0.231881 0.237740 0.241056 0.244782 0.252835 0.254422 0.260732 0.266706 0.269637 0.273610 0.279500 0.285936 0.288328 0.289360 0.293244 0.307495 0.308129 0.311778 0.323459 0.324923 0.330556 0.332982 0.338993 0.341142 0.349075 0.357939 0.360753 0.365432 0.368434 0.373235 0.383069 0.386828 0.394242 0.396383 0.401937 0.408176 0.411242 0.416093 0.419461 0.423648 0.434146 0.438311 0.446542 0.449148 0.461625 0.467762 0.474536 0.482292 0.497856 0.507143 0.511352 0.516837 0.535325 0.536681 0.547123 0.556184 0.565507 0.586162 0.594698 0.601291 0.615346 0.621428 0.626073 0.636546 0.644996 0.680418 0.682928 0.693971 0.727564 0.729865 0.740745 0.743672 0.749484 0.765178 0.774045 0.779895 0.792544 0.800877 0.805356 0.820633 0.830613 0.837661 0.839745 0.854502 0.875988 0.885098 0.887134 0.893797 0.919139 0.938614 0.942163 0.951966 0.962401 0.967147 0.979924 0.998216 1.005867 1.022528 1.027803 1.041695 1.051555 1.068592 1.072632 1.083447 1.085970 1.094455 1.099714 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57.411882 57.404950 57.405150 57.405918 57.406097 57.387972 57.406387 57.389766 57.400062 57.397353 57.399825 57.382793 57.384501 80.067787 105.844725 105.844319 105.838687 105.841786 105.841234 105.842853 1.233011021483D+03 PT26401.200S 2017-08-31T13:15:55.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.206966 -0.212016 -0.240178 -0.374922 -0.250697 -0.277282 0.037315 0.421595 0.261204 -0.595362 -0.511059 -0.138924 -0.567712 -0.525118 0.151405 0.173005 0.104129 0.216647 -0.264292 0.043925 -0.296977 0.050289 0.245615 -0.431930 -0.523158 -0.537747 0.234842 0.236708 0.235790 0.238416 0.270306 0.279845 0.241390 0.240735 0.247317 0.251510 0.386488 0.213864 0.236833 0.237474 0.240505 0.233863 0.223325 0.00000 -18.76928 -14.00492 -10.02538 -9.99873 -9.98273 -9.98265 -9.98037 -9.97644 -9.96429 -9.96189 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0.82536 0.19871 0.02685 0.24895 1.17439 0.81384 0.75099 0.41790 0.89167 0.87212 0.81295 -0.16474 -0.02972 0.04052 1.17431 0.81383 0.74283 0.49557 0.88354 0.88525 0.84426 -0.07012 -0.05164 0.08269 1.17422 0.81418 0.72023 0.67131 0.91539 0.87198 0.90072 0.22757 0.11456 0.16284 1.17431 0.81422 0.73312 0.65472 0.82444 0.89669 0.92037 0.12973 0.15537 0.20142 1.17441 0.81368 0.76224 0.48670 0.90359 0.88661 0.76767 0.07537 -0.00111 0.22620 1.17429 0.81405 0.74252 0.57092 0.92174 0.87954 0.84631 0.17839 0.18961 0.24306 1.17430 0.81396 0.74627 0.59621 0.91353 0.88037 0.84355 0.11181 0.16341 0.22474 1.17439 0.81387 0.77316 0.32721 0.77704 0.90226 0.88018 0.04684 -0.00507 0.13517 1.17436 0.81387 0.76775 0.33895 0.95224 0.77196 0.84401 -0.04717 0.04926 0.15026 1.17459 0.81361 0.78446 0.40621 0.93240 0.74707 0.79065 -0.00377 0.13013 0.06767 1.17422 0.81390 0.74030 0.46793 0.87888 0.87362 0.89377 -0.10764 0.08880 -0.03539 1.17462 0.81398 0.77766 0.62125 0.77178 0.80968 0.90998 0.08553 0.07539 0.16599 1.17444 0.81377 0.76838 0.37459 0.94359 0.79877 0.78322 0.04380 0.14983 0.07360 1.17439 0.81393 0.75529 0.56497 0.94402 0.80767 0.85732 0.10342 0.18259 0.10774 1.17429 0.81394 0.75203 0.35709 0.82097 0.87111 0.88183 0.05771 0.15274 0.06454 1.17448 0.81384 0.77580 0.35369 0.81200 0.85668 0.85139 -0.04286 0.10855 0.07112 1.17431 0.81407 0.74573 0.55408 0.89668 0.84268 0.90007 0.05338 0.21285 0.19267 1.17438 0.81431 0.74850 0.69207 0.98481 0.67038 0.96855 0.21384 0.05941 0.19662 1.17438 0.81428 0.75312 0.68132 0.70612 0.94388 0.97321 0.08055 0.17950 0.18726 0.51185 0.25710 0.50845 0.26220 0.50726 0.26021 0.51511 0.24804 0.51122 0.22571 0.50301 0.17759 0.51427 0.24194 0.51404 0.24978 0.51236 0.22172 0.51071 0.23359 0.43193 0.18042 0.50707 0.21161 0.51274 0.28117 0.51449 0.25861 0.51321 0.25840 0.51393 0.25911 0.51027 0.23891 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.258855 -0.259746 -0.369225 -0.419336 -0.306833 -0.262458 -0.026620 0.420070 0.199470 -0.573003 -0.504384 -0.095354 -0.560439 -0.468166 0.174948 0.184526 0.156959 0.211609 -0.205844 0.076021 -0.311350 0.053738 0.225310 -0.386504 -0.522872 -0.493622 0.231042 0.229345 0.232535 0.236845 0.263070 0.319404 0.243792 0.236173 0.265921 0.255703 0.387646 0.281319 0.206092 0.226905 0.228385 0.226959 0.250823 0.00000 6.01381311e-01 -5.04686656e-01 -1.26914006e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5286 -1.2828 -3.2258 3.7932 -119.3911 -137.4634 -154.6160 6.2593 3.5537 -3.4771 17.7657 -0.3066 -17.4592 6.2593 3.5537 -3.4771 -91.7425 -35.2448 49.3686 52.8072 -83.2906 -12.1416 14.0417 8.0427 7.8701 -14.5457 -11440.6343 -2208.3689 -1157.3463 250.8417 18.9736 318.0608 384.4909 -394.2573 389.3987 -2085.6622 -2359.3611 -561.8026 35.0741 -152.8665 141.4943 0 -1238.7073184 5.145E-9 2.576E-5 13.2083809,-0.2279167,-12.9804642,4.6536344,2.6420831,-2.5851076 C01 [X(C19H17N1O6)] 0.6013813 -0.5046867 -1.2691401 @ -0.000001581 -0.000012797 -0.000017275 -0.000038386 -0.000004062 -0.000008192 -0.000019607 -0.000014994 0.000018479 -0.000005959 0.000008448 -0.000044075 -0.000052512 -0.000068513 0.000019927 -0.000003168 0.000012915 0.000024245 0.000009336 -0.000009535 0.000001852 -0.000042820 -0.000011271 0.000021508 0.000019875 0.000043235 -0.000021678 -0.000005757 -0.000009293 -0.000010650 0.000006945 0.000008346 0.000013377 -0.000016560 0.000000608 0.000026238 0.000038732 -0.000037711 0.000004611 0.000035448 -0.000057041 0.000017120 -0.000033611 0.000018835 0.000013330 0.000013731 0.000010608 -0.000001413 -0.000014988 0.000025975 -0.000061831 0.000056638 -0.000001288 0.000009022 0.000024840 0.000002329 -0.000010588 -0.000089976 -0.000030871 0.000023618 -0.000005130 0.000012629 -0.000006661 0.000118750 0.000069723 -0.000063766 -0.000069804 -0.000028250 0.000016110 0.000013035 -0.000002678 0.000013464 0.000000191 0.000043999 -0.000013556 0.000051676 -0.000001977 0.000001980 0.000002017 0.000007438 0.000009854 0.000012370 0.000002439 0.000010047 0.000001953 -0.000008187 -0.000008672 -0.000001056 0.000003622 0.000003592 -0.000002837 0.000002389 0.000002041 -0.000008404 0.000006077 -0.000002993 -0.000002816 0.000003460 0.000007900 -0.000003871 0.000000888 0.000006312 -0.000002404 0.000000734 0.000000074 0.000007767 -0.000001924 -0.000005846 0.000018822 -0.000005523 0.000030446 0.000004799 0.000002454 -0.000009877 -0.000002581 0.000002821 0.000003941 -0.000007255 0.000008206 -0.000000385 -0.000002234 -0.000000313 -0.000006718 -0.000002108 -0.000000112 -0.000003203 -0.000001502 0.000008161 -0.000001711 338.20639999999975 AuxInfo=1/0/N:26,25,21,24,10,11,13,14,19,8,18,9,23,15,16,12,17,20,22,7,3,4,6,5,1,2/CRV:3.3,4.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.1/rA:43OOO1OOON2C3C3CCC3C3C3C3C3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s7s10;s7s9;s8;s9;s1s13;s2s14s15;s3s12;s17;s1s2;s4s18;s18;s5s20;s6s22;s21s23;s5;s6;s10;s10;s11;s11;s13;s14;s19;s19;s21;s24;s4;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000156532 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C19H17NO6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 338.20639999999975 0 1 AuxInfo=1/0/N:26,25,21,24,10,11,13,14,19,8,18,9,23,15,16,12,17,20,22,7,3,4,6,5,1,2/CRV:3.3,4.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.1/rA:43OOO1OOON2C3C3CCC3C3C3C3C3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s7s10;s7s9;s8;s9;s1s13;s2s14s15;s3s12;s17;s1s2;s4s18;s18;s5s20;s6s22;s21s23;s5;s6;s10;s10;s11;s11;s13;s14;s19;s19;s21;s24;s4;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27497.inp" -scrdir="/scratch/" chk=000156532-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000156532 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 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000232 0.000063 0.122828 0.024708 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.395982e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2227.7514331469 294 692 294 93 93 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 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 338.20639999999975 AuxInfo=1/0/N:26,25,21,24,10,11,13,14,19,8,18,9,23,15,16,12,17,20,22,7,3,4,6,5,1,2/CRV:3.3,4.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.1/rA:43OOO1OOON2C3C3CCC3C3C3C3C3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s7s10;s7s9;s8;s9;s1s13;s2s14s15;s3s12;s17;s1s2;s4s18;s18;s5s20;s6s22;s21s23;s5;s6;s10;s10;s11;s11;s13;s14;s19;s19;s21;s24;s4;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.400899 0.000000 6.542904 5.019723 0.000000 8.744923 7.039444 2.478241 0.000000 11.072313 9.519793 5.109305 2.806490 0.000000 11.613680 10.591120 6.451491 4.910950 2.957705 0.000000 6.522412 6.230392 3.431306 5.071302 6.739646 6.595123 0.000000 3.758455 4.198208 4.444925 6.629302 8.664887 8.695609 2.915365 0.000000 4.196738 3.772161 3.033106 5.270231 7.469729 7.860073 2.489616 1.433417 0.000000 5.072718 5.719199 5.170250 7.137255 8.860130 8.445119 2.523609 1.521288 2.532984 0.000000 6.188482 6.430219 4.685647 6.529854 8.206377 7.844534 1.489067 2.506237 2.835651 1.541154 0.000000 5.691102 5.081436 2.413545 4.360641 6.364506 6.640646 1.319858 2.493773 1.494583 2.820838 2.394493 0.000000 2.519697 3.647675 5.446658 7.689950 9.815356 9.925795 4.328815 1.417802 2.480900 2.559005 3.777263 3.813729 0.000000 3.643103 2.522326 2.906301 5.164553 7.597923 8.425723 3.770454 2.486527 1.431334 3.859313 4.232117 2.568658 2.887875 0.000000 1.411462 2.322217 5.334626 7.578940 9.872482 10.332666 5.116675 2.406406 2.799496 3.817200 4.857624 4.291466 1.397414 2.454121 0.000000 2.322802 1.420661 4.248669 6.444576 8.862296 9.656173 4.889845 2.793451 2.409009 4.313566 5.031494 3.806493 2.453016 1.390986 1.411503 0.000000 6.593598 5.466467 1.306840 2.844254 4.966324 5.696778 2.400278 3.875491 2.612571 4.305409 3.776596 1.517532 5.073790 3.054843 5.265088 4.433675 0.000000 7.786116 6.687608 2.396943 2.456606 3.800811 4.240746 3.035798 4.929478 3.831205 5.080771 4.488289 2.607450 6.174967 4.347968 6.458758 5.680677 1.456046 0.000000 1.493618 1.483255 6.396499 8.446828 10.847800 11.721611 7.132171 4.657530 4.661935 6.112622 7.071132 6.101275 3.678432 3.672155 2.307298 2.309116 6.699367 7.894568 0.000000 8.773251 7.364875 2.803507 1.374870 2.473443 3.772101 4.410237 6.237992 5.020393 6.506570 5.887234 3.909167 7.410499 5.240804 7.517176 6.560786 2.493271 1.449695 8.674656 0.000000 8.269643 7.521222 3.721781 3.736123 4.267945 3.648171 3.033573 5.093121 4.325916 4.869416 4.306137 3.071409 6.387858 5.143734 6.915411 6.383947 2.548149 1.431499 8.576477 2.468698 0.000000 10.007718 8.650935 4.229514 2.399923 1.408287 2.515768 5.427058 7.390908 6.270857 7.502874 6.872346 5.111714 8.583219 6.562856 8.754547 7.850620 3.813639 2.506418 9.924052 1.426246 2.860758 0.000000 10.355742 9.282272 5.070601 3.694478 2.447028 1.386754 5.384722 7.463152 6.548696 7.321680 6.711826 5.325818 8.701021 7.083242 9.062838 8.342271 4.318289 2.863486 10.445758 2.451997 2.455556 1.423229 0.000000 9.541637 8.758192 4.851626 4.201201 3.755942 2.348102 4.334959 6.417743 5.692957 6.099370 5.533423 4.460692 7.684998 6.453315 8.213545 7.673930 3.809444 2.454921 9.813215 2.826612 1.389594 2.473058 1.431463 0.000000 10.960875 9.213008 5.280646 2.914590 1.481697 4.111761 7.473384 9.010311 7.742710 9.427902 8.938469 6.857860 10.020557 7.604766 9.878132 8.759645 5.397903 4.456971 10.549513 3.077106 5.145966 2.462396 3.601849 4.810655 0.000000 12.749737 11.539350 7.278331 5.343193 2.775193 1.477857 7.862905 9.977112 9.038562 9.817354 9.176219 7.827403 11.191512 9.468649 11.497254 10.710761 6.721863 5.294341 12.734644 4.480310 4.961744 3.062204 2.522682 3.755184 3.798183 0.000000 5.148535 6.193150 6.170877 8.209741 9.949152 9.452432 3.472277 2.176865 3.429819 1.104862 2.187215 3.863220 2.700266 4.638065 4.075931 4.849611 5.368743 6.170282 6.367828 7.597696 5.916135 8.587684 8.365884 7.105758 10.531586 10.844875 0.000000 5.523870 6.170371 5.477931 7.180877 8.620917 7.917126 2.832085 2.162364 3.014256 1.110831 2.174675 3.132894 3.090265 4.307933 4.303055 4.783143 4.456543 4.958353 6.536553 6.390326 4.495852 7.233827 6.889610 5.596978 9.206901 9.332086 1.780533 0.000000 6.168901 6.403969 4.844909 6.863182 8.753709 8.640710 2.110666 2.816716 3.110666 2.187826 1.111462 2.845120 3.916348 4.348146 4.906289 5.074548 4.178347 5.087668 7.041033 6.400548 5.125064 7.484242 7.464283 6.381778 9.459816 9.911281 2.502488 3.097050 0.000000 7.152377 7.507343 5.516184 7.112259 8.493500 7.791773 2.104595 3.474769 3.885222 2.197253 1.103522 3.269148 4.676163 5.299952 5.851146 6.099543 4.496194 4.935705 8.103121 6.324275 4.473189 7.141866 6.787976 5.525722 9.365118 9.160069 2.567131 2.490376 1.783315 0.000000 2.831397 4.497017 6.488306 8.709931 10.745470 10.654111 4.989438 2.194171 3.477604 2.794126 4.162292 4.687400 1.093434 3.981245 2.175986 3.447614 6.031795 7.061924 4.220998 8.353080 7.122472 9.474034 9.481898 8.377284 11.000484 11.970994 2.513753 3.252372 4.290020 4.896258 0.000000 4.497949 2.843777 2.180331 4.338633 6.906095 8.077104 4.099551 3.476842 2.197831 4.729828 4.852441 2.815484 3.977949 1.090606 3.449875 2.176421 2.737862 4.009743 4.222355 4.642915 5.052067 6.003576 6.715889 6.294463 6.807487 8.993625 5.583217 5.134968 4.942505 5.890817 5.071231 0.000000 2.122108 2.118504 7.038788 9.131821 11.637993 12.648748 7.872728 5.436041 5.444460 6.874064 7.759501 6.869615 4.423498 4.424184 3.102033 3.108167 7.460491 8.725017 1.101030 9.464942 9.478552 10.757864 11.347027 10.743304 11.311076 13.632887 7.042817 7.404020 7.593095 8.804265 4.879078 4.886236 0.000000 2.122947 2.123908 6.889392 8.747308 10.995683 11.814798 7.703614 5.227818 5.231631 6.644824 7.701813 6.634428 4.247885 4.243598 2.956774 2.961014 7.143288 8.213005 1.105679 8.938068 8.839214 10.103846 10.594445 9.995692 10.607348 12.803812 6.935767 6.906357 7.800437 8.700192 4.725113 4.736862 1.841804 0.000000 7.791656 7.350219 4.076662 4.624897 5.358187 4.503377 2.399336 4.398888 3.898176 3.950910 3.446335 2.715687 5.714247 4.948612 6.421676 6.098405 2.780458 2.177949 8.276659 3.456854 1.090672 3.951323 3.444709 2.155392 6.213578 5.893692 4.954179 3.508631 4.378620 3.527703 6.343034 5.086346 9.188032 8.572535 0.000000 10.080144 9.503884 5.841318 5.293082 4.607388 2.488891 4.817113 6.853365 6.323046 6.333260 5.818780 5.132905 8.104410 7.205178 8.758804 8.361842 4.716582 3.456834 10.464428 3.918887 2.173686 3.442443 2.162372 1.093115 5.696654 3.962556 7.258714 5.700679 6.744269 5.626680 8.685889 7.162732 11.425374 10.616511 2.513850 0.000000 7.858379 6.137272 1.508159 1.051644 3.840637 5.705852 4.523879 5.855672 4.454177 6.486035 5.918087 3.676546 6.867382 4.258005 6.703187 5.541309 2.223890 2.418448 7.562020 1.947185 3.840137 3.255098 4.399107 4.614767 3.904927 6.283900 7.528793 6.654179 6.151844 6.615573 7.909908 3.395559 8.203936 7.941379 4.542467 5.695332 0.000000 10.322556 8.450316 4.579076 2.250973 2.131007 4.900397 7.165743 8.561410 7.222935 9.112144 8.627897 6.431860 9.520612 6.945010 9.277438 8.081606 4.933670 4.256107 9.832132 2.881870 5.214222 2.798642 4.136448 5.167712 1.101134 4.762330 10.207346 9.005314 9.051117 9.159687 10.542693 6.061886 10.530669 9.940639 6.237518 6.157092 3.142519 0.000000 10.702467 9.030913 5.530542 3.422609 2.137805 4.058606 7.586007 8.886451 7.685771 9.327242 9.002321 6.912221 9.825374 7.527732 9.666307 8.597999 5.537270 4.569286 10.290323 3.370949 5.115158 2.735674 3.620531 4.733872 1.107801 3.859375 10.429755 9.005367 9.614661 9.436681 10.775538 6.802460 11.110071 10.241755 6.137329 5.543333 4.311432 1.811976 0.000000 12.007499 10.195674 6.259253 3.827578 2.059805 4.610431 8.487873 10.095454 8.814964 10.501026 9.963059 7.909659 11.108292 8.650500 10.943505 9.797291 6.434688 5.487937 11.546293 4.077995 6.133890 3.336629 4.361839 5.678505 1.100931 3.941243 11.603336 10.283465 10.460855 10.360209 12.094169 7.816476 12.279246 11.593584 7.215357 6.496107 4.823468 1.812315 1.810469 0.000000 12.659277 11.342502 7.315661 5.259383 2.615998 2.137420 8.259723 10.145048 9.151909 10.128872 9.606415 8.054867 11.281877 9.434961 11.470516 10.621498 6.870796 5.490655 12.536958 4.544362 5.315306 3.148442 2.912018 4.212183 3.224448 1.102512 11.184747 9.631069 10.350022 9.692342 12.096737 8.904546 13.437548 12.531781 6.291461 4.528893 6.234941 4.282903 3.097353 3.289839 0.000000 13.598060 12.489430 8.281768 6.423243 3.870891 2.041033 8.587418 10.736318 9.882701 10.465473 9.828160 8.655732 11.959277 10.391160 12.337721 11.619501 7.643897 6.196204 13.643602 5.502657 5.682177 4.103682 3.346866 4.368941 4.848619 1.101169 11.456763 9.913807 10.603836 9.710063 12.684719 9.972897 14.566748 13.691632 6.517594 4.314060 7.345130 5.841571 4.841615 4.898525 1.809653 0.000000 12.979079 11.667667 7.136923 5.079431 2.476617 2.137518 7.891856 10.166425 9.153568 10.028411 9.250893 7.878038 11.421404 9.558667 11.704681 10.854550 6.695885 5.328308 12.931033 4.378946 5.182323 3.019010 2.817917 4.113435 3.650561 1.100605 11.059259 9.652225 9.887151 9.251044 12.240016 9.011663 13.775331 13.075772 6.155837 4.464324 6.048117 4.527160 4.022257 3.663939 1.797827 1.815885 0.000000 C19H17NO6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 338.20639999999975 AuxInfo=1/0/N:26,25,21,24,10,11,13,14,19,8,18,9,23,15,16,12,17,20,22,7,3,4,6,5,1,2/CRV:3.3,4.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.1/rA:43OOO1OOON2C3C3CCC3C3C3C3C3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s7s10;s7s9;s8;s9;s1s13;s2s14s15;s3s12;s17;s1s2;s4s18;s18;s5s20;s6s22;s21s23;s5;s6;s10;s10;s11;s11;s13;s14;s19;s19;s21;s24;s4;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4214111 0.0929647 0.0817848 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= 18145 NPrTT= 94125 LenC2= 14496 LenP2D= 45005. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 2.75D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 277 277 277 277 277 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1238.39272455711 -1238.49653177104 -0.103807213932 -1238.60303230942 -0.106500538375 -1237.68968241345 0.913349895966 -1238.60293171119 -0.913249297733 -1238.69093517978 -0.088003468594 -1238.70570794317 -0.014772763389 -1238.70690980519 -0.001201862019 -1238.70709610732 -0.000186302134 -1238.70711443286 -0.000018325534 -1238.70734639508 -0.000231962223 -1238.70735388218 -0.000007487099 -1238.70734772295 0.000006159226 -1238.70735514158 -0.000007418628 -1238.70735531785 -0.000000176271 -1238.70735532645 -0.000000008596 -1238.70735532676 -0.000000000310 -1238.70735532676 -0.000000000001 -1238.70735532683 -0.000000000074 -1238.70735533 19 1.233010956508e+03 -7.350191814449e+03 2.650722069467e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 281956 IEndB= 281956 NGot= 402653184 MDV= 402474599 LenX= 402474599 LenY= 402387722 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 402652456 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 670000000 NMat= 132 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.87D-14 1.00D-09 XBig12= 1.15D+03 1.79D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.87D-14 1.00D-09 XBig12= 4.12D+02 2.73D+00. 129 vectors produced by pass 2 Test12= 1.87D-14 1.00D-09 XBig12= 1.32D+00 9.41D-02. 129 vectors produced by pass 3 Test12= 1.87D-14 1.00D-09 XBig12= 1.24D-03 3.66D-03. 107 vectors produced by pass 4 Test12= 1.87D-14 1.00D-09 XBig12= 2.47D-07 4.95D-05. 19 vectors produced by pass 5 Test12= 1.87D-14 1.00D-09 XBig12= 2.20D-11 3.13D-07. 3 vectors produced by pass 6 Test12= 1.87D-14 1.00D-09 XBig12= 4.89D-15 4.59D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 645 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 263.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 389.038 -17.369 254.931 7.085 -9.672 145.127 702.972 -85.196 562.093 30.356 -64.792 294.019 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7115.400S 2017-08-31T13:45:52.000+02:00 -18.82282 -18.81684 -18.80317 -18.78223 -18.77580 -18.76929 -14.00493 -10.02537 -9.99873 -9.98272 -9.98264 -9.98037 -9.97645 -9.96428 -9.96191 -9.94739 -9.93622 -9.93363 -9.93104 -9.93058 -9.92448 -9.92318 -9.91893 -9.91579 -9.91406 -9.90587 -1.03788 -0.98248 -0.97650 -0.95431 -0.95372 -0.93871 -0.86249 -0.79820 -0.78122 -0.73052 -0.71212 -0.70640 -0.68439 -0.68318 -0.65008 -0.64123 -0.62487 -0.59722 -0.58532 -0.57790 -0.57137 -0.54933 -0.53781 -0.50692 -0.48363 -0.48003 -0.47098 -0.46735 -0.45640 -0.45379 -0.44853 -0.42834 -0.42790 -0.41843 -0.41642 -0.41206 -0.40700 -0.39672 -0.39323 -0.38985 -0.38580 -0.37225 -0.37131 -0.36909 -0.36466 -0.35938 -0.35047 -0.34643 -0.33848 -0.33584 -0.33090 -0.31983 -0.31773 -0.31521 -0.30921 -0.30040 -0.29083 -0.28772 -0.27033 -0.25696 -0.24127 -0.23128 -0.22396 -0.20408 -0.19941 -0.19090 -0.18908 -0.10940 -0.07687 -0.04538 -0.02985 -0.01285 0.01087 0.01902 0.02213 0.04354 0.05204 0.06549 0.08286 0.08857 0.09384 0.09775 0.10351 0.10570 0.10929 0.12113 0.12337 0.13542 0.13845 0.14708 0.15120 0.16269 0.16322 0.16683 0.16765 0.17150 0.17330 0.17697 0.17722 0.18274 0.18655 0.19532 0.19720 0.19909 0.20670 0.21767 0.21853 0.22283 0.22485 0.23193 0.23776 0.24106 0.24482 0.25283 0.25452 0.26076 0.26666 0.26966 0.27362 0.27950 0.28595 0.28837 0.28939 0.29325 0.30751 0.30815 0.31179 0.32344 0.32490 0.33059 0.33298 0.33899 0.34114 0.34903 0.35793 0.36076 0.36543 0.36839 0.37325 0.38305 0.38684 0.39429 0.39637 0.40194 0.40821 0.41122 0.41608 0.41946 0.42366 0.43415 0.43827 0.44657 0.44914 0.46163 0.46777 0.47450 0.48231 0.49785 0.50713 0.51135 0.51684 0.53529 0.53669 0.54714 0.55617 0.56542 0.58614 0.59468 0.60129 0.61534 0.62144 0.62605 0.63650 0.64497 0.68041 0.68291 0.69401 0.72756 0.72985 0.74075 0.74369 0.74947 0.76516 0.77403 0.77986 0.79258 0.80091 0.80535 0.82063 0.83062 0.83768 0.83978 0.85447 0.87601 0.88510 0.88712 0.89381 0.91915 0.93860 0.94217 0.95195 0.96238 0.96712 0.97992 0.99827 1.00585 1.02252 1.02781 1.04169 1.05156 1.06862 1.07264 1.08345 1.08601 1.09444 1.09971 1.11274 1.12259 1.13313 1.13796 1.14237 1.16476 1.17118 1.18285 1.20087 1.21254 1.23058 1.24029 1.26021 1.26337 1.29683 1.33647 1.36091 1.41211 1.45760 1.52480 1.69162 1.72952 1.74052 1.75715 1.76295 1.81748 22.24878 22.39453 22.44958 22.50123 22.51822 22.52631 22.54713 22.55980 22.56665 22.57226 22.60111 22.64711 22.65821 22.69225 22.70080 22.71018 22.71850 22.77587 22.78858 31.55772 41.51965 41.53099 41.53957 41.55067 41.56101 41.56932 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.258883 -0.259735 -0.369216 -0.419330 -0.306856 -0.262479 -0.026454 0.419860 0.199589 -0.573167 -0.504328 -0.095796 -0.560498 -0.468111 0.175132 0.184478 0.157058 0.211589 -0.205630 0.075928 -0.311303 0.053637 0.225504 -0.386519 -0.522804 -0.493706 0.231070 0.229433 0.232541 0.236869 0.263095 0.319459 0.243723 0.236125 0.265877 0.255722 0.387666 0.281295 0.206087 0.226881 0.228392 0.226965 0.250841 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 22 23 24 25 26 O O O O O O N C C C C C C C C C C C C C C C C C C C -0.258883 -0.259735 -0.369216 -0.031664 -0.306856 -0.262479 -0.026454 0.419860 0.199589 -0.112664 -0.034917 -0.095796 -0.297403 -0.148653 0.175132 0.184478 0.157058 0.211589 0.274219 0.075928 -0.045426 0.053637 0.225504 -0.130797 0.191459 0.212492 0.00000 5.50998588e-01 1.54590315e-01 -1.37811914e+00 3.89037683e+02 -1.73692518e+01 2.54930711e+02 7.08460591e+00 -9.67187776e+00 1.45127130e+02 -4.0721 -0.8060 -0.0012 -0.0008 -0.0006 6.9035 15.9932 24.4670 29.7067 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.7136 24.3604 29.6832 47.6203 63.6316 81.3383 88.7169 107.0054 115.7569 122.2978 150.8582 155.9280 173.2402 201.0864 215.8718 225.4024 247.8082 252.8601 272.7129 285.2522 298.2398 312.2176 343.1145 348.2347 377.9945 397.4429 408.8897 415.5663 431.6012 454.3301 490.2417 526.0702 550.4187 555.4989 578.1139 596.9050 606.2647 618.8376 659.7672 674.8215 681.5686 707.0617 714.1759 728.4254 755.8887 765.2666 784.2756 794.5445 806.9758 831.9634 851.7909 870.0301 897.6873 909.5974 919.7844 935.5261 943.3975 952.8071 974.9103 995.4162 997.4439 1028.6772 1052.6191 1062.7902 1068.2005 1104.9346 1105.6733 1110.1585 1124.4710 1152.2330 1156.8346 1157.7923 1165.1272 1178.0099 1208.4646 1211.5015 1222.8587 1240.9443 1266.8178 1274.1251 1309.1430 1312.4845 1342.3635 1360.4979 1367.5341 1389.9945 1400.0622 1408.1214 1421.8742 1422.4414 1435.2652 1448.1778 1451.9717 1453.2710 1455.0725 1461.5646 1466.6248 1473.1037 1486.3752 1486.9053 1532.9445 1546.0466 1569.3283 1608.9864 1617.1429 1631.4117 2540.5567 2956.0966 2965.1262 2971.8522 3004.3691 3006.9867 3046.4900 3057.6961 3086.2559 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