Gaussian 09 GINC-KIMIK2034 CBGUSER 000234390 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 216.1479999999999 0 1 AuxInfo=1/0/N:10,9,17,12,13,14,15,8,5,7,6,11,16,4,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,12.3,13.3/rA:37OOOCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s4;s1;s2s6;s5;s4;s6;s8;s11;s11;s12;s13;s3s14s15;s3;s5;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s12;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28980.inp" -scrdir="/scratch/" chk=000234390.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 000234390 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 17 17 17 4 6 4 7 16 17 5 9 8 18 19 7 10 20 21 22 11 23 24 25 26 27 28 29 30 12 13 14 31 15 32 16 33 16 34 35 36 37 1.4461 1.448 1.4513 1.4436 1.3802 1.4469 1.5327 1.5155 1.533 1.1068 1.1088 1.5445 1.5195 1.1112 1.1014 1.1017 1.5031 1.1129 1.1085 1.0998 1.098 1.0949 1.099 1.0946 1.098 1.4087 1.3997 1.3892 1.09 1.3996 1.0897 1.4108 1.0871 1.3985 1.0839 1.0936 1.0978 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 16 1 1 1 2 2 5 4 4 4 8 8 18 1 1 1 7 7 10 2 2 2 6 6 21 5 5 5 11 11 23 4 4 4 25 25 26 6 6 6 28 28 29 8 8 12 11 11 14 11 11 15 12 12 16 13 13 16 3 3 14 3 3 3 35 35 36 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 6 7 17 2 5 9 5 9 9 8 18 19 18 19 19 7 10 20 10 20 20 6 21 22 21 22 22 11 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 12 13 13 14 31 31 15 32 32 16 33 33 16 34 34 14 15 15 35 36 37 36 37 37 110.561 110.0773 117.7698 105.0348 110.8183 107.5043 108.2956 108.142 116.4254 111.7218 109.5747 109.1573 110.9665 110.0594 105.1417 104.3325 109.3026 103.522 113.9245 113.0551 111.8191 105.8684 106.8508 105.1529 114.2062 113.7463 110.258 110.9506 109.0597 110.1771 110.7941 110.5612 105.1366 110.4284 110.6989 112.093 107.266 107.5062 108.6724 110.4187 111.9799 111.8363 107.8815 106.3009 108.1774 120.0579 120.5117 119.4288 120.7616 119.6208 119.6175 121.0 119.884 119.116 118.6423 121.868 119.4897 118.4113 119.8888 121.6999 112.552 125.6922 121.7558 110.3639 101.8037 110.3653 110.973 111.9348 110.9655 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 4 4 4 7 7 7 4 4 4 17 17 16 16 16 1 1 1 2 2 2 9 9 9 1 1 1 2 2 2 5 5 5 4 4 4 18 18 18 19 19 19 1 1 1 10 10 10 20 20 20 1 1 1 7 7 7 20 20 20 5 5 23 23 24 24 8 8 13 13 8 8 12 12 11 11 31 31 11 11 32 32 12 12 33 33 13 13 34 34 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 4 4 4 6 6 6 4 4 4 7 7 7 16 16 17 17 17 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 2 5 9 7 10 20 1 5 9 6 21 22 14 15 35 36 37 8 18 19 8 18 19 8 18 19 25 26 27 25 26 27 25 26 27 11 23 24 11 23 24 11 23 24 2 21 22 2 21 22 2 21 22 28 29 30 28 29 30 28 29 30 12 13 12 13 12 13 14 31 14 31 15 32 15 32 16 33 16 33 16 34 16 34 3 15 3 15 3 14 3 14 21.0127 -95.7232 136.0226 -15.1897 107.0171 -133.6901 -18.505 99.9457 -133.0709 9.3879 -112.7181 130.0985 -179.843 0.1744 -62.2021 179.919 62.048 -57.5902 179.0112 64.3651 -172.2995 64.3019 -50.3443 65.6595 -57.7391 -172.3853 -76.851 41.7897 163.3063 36.0766 154.7173 -83.7661 158.1982 -83.161 38.3555 171.2402 48.9322 -65.9839 -66.1526 171.5393 56.6233 49.8055 -72.5026 172.5814 3.4055 120.6769 -111.5518 -115.7117 1.5597 129.331 115.1843 -127.5444 0.227 56.1256 176.3622 -62.0269 172.3785 -67.385 54.226 -57.8964 62.3401 -176.0489 -92.9313 86.605 28.3627 -152.101 144.5152 -35.9485 179.7162 -0.3493 0.1749 -179.8906 -179.7129 0.2396 -0.1737 179.7788 -0.0828 179.8487 179.9827 -0.0859 0.0804 -179.9251 -179.8725 0.1221 -179.9955 -0.0122 0.0713 -179.9453 179.9948 0.0137 0.0003 -179.9807 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 209 222 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 51138 LenC2= 8946 LenP2D= 28854. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 6.99D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 209 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00034 0.00225 0.00335 0.00385 0.00467 0.00566 0.00749 0.01071 0.01501 0.01951 0.02002 0.02020 0.02066 0.02092 0.02095 0.02102 0.02103 0.02145 0.03515 0.03897 0.04193 0.04321 0.04363 0.04873 0.05096 0.05536 0.05655 0.05714 0.05751 0.05839 0.05991 0.07899 0.08543 0.09191 0.09507 0.09631 0.09951 0.10592 0.10694 0.11103 0.12398 0.12771 0.13989 0.14430 0.15207 0.15452 0.15926 0.15964 0.15998 0.16000 0.16002 0.16012 0.16061 0.16068 0.16081 0.16409 0.16532 0.19203 0.21333 0.21955 0.22230 0.22471 0.22976 0.23974 0.24474 0.25425 0.26094 0.28139 0.29346 0.29876 0.30974 0.31400 0.32028 0.32316 0.32469 0.32604 0.32831 0.33005 0.33213 0.33508 0.33606 0.33756 0.33904 0.33925 0.33937 0.34278 0.34317 0.34356 0.34396 0.34731 0.34816 0.34997 0.35101 0.35397 0.36043 0.37474 0.38461 0.40325 0.41615 0.42594 0.45074 0.45316 0.46221 0.48651 0.51853 RFO step: Lambda=-1.67760314D-08. 1 2 3 0.00212443 0.00000189 0.00000000 0.00000133 0.00000084 0.00000084 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 2.82155 2.81552 2.81982 2.78727 2.65869 2.76500 2.91103 2.88982 2.93580 2.09138 2.09054 2.91326 2.88519 2.09797 2.09722 2.08160 2.87537 2.08950 2.09174 2.08323 2.08389 2.08660 2.08497 2.08944 2.08662 2.68687 2.67412 2.65880 2.07315 2.67343 2.07403 2.67837 2.06830 2.67643 2.06799 2.09370 2.07884 2.09370 1.88689 1.85924 2.04806 1.84470 1.88416 1.93067 1.91085 1.87110 2.01499 1.98991 1.89321 1.88355 1.92028 1.90401 1.86880 1.78158 1.89472 1.89846 2.02522 1.91738 1.93705 1.80244 1.94091 1.86783 1.93358 1.99249 1.92253 1.95260 1.88491 1.90880 1.92851 1.91495 1.87209 1.91531 1.93022 1.92326 1.89653 1.89557 1.90237 1.92696 1.93013 1.92827 1.88820 1.88927 1.89994 2.10984 2.11836 2.05445 2.12010 2.08233 2.08073 2.12619 2.08186 2.07513 2.09099 2.12223 2.06995 2.08191 2.08620 2.11507 2.01338 2.17707 2.09272 1.94485 1.83574 1.94478 1.91358 1.91014 1.91339 -0.11484 -2.15827 1.90489 0.46980 2.61739 -1.55618 -0.31098 1.71436 -2.37099 0.59998 -1.47445 2.70829 -3.13978 -0.00288 -1.06763 -3.13981 1.07146 -1.04694 3.09020 1.07117 -3.04705 1.09009 -0.92894 1.12331 -1.02274 -3.04176 -1.01254 1.07955 -3.09911 0.99066 3.08276 -1.09590 3.12485 -1.06623 1.03829 3.02139 0.89536 -1.13652 -1.13056 3.02659 0.99471 0.91466 -1.21136 3.03994 -0.65120 1.42831 -2.67249 -2.70765 -0.62814 1.55425 1.36098 -2.84270 -0.66031 1.04549 3.13466 -1.04382 3.03836 -1.15565 0.94905 -1.04013 1.04905 -3.12944 -1.55455 1.55116 0.54623 -2.63125 2.60689 -0.57058 3.10423 -0.04488 -0.00276 3.13132 -3.10388 0.04230 0.00294 -3.13407 -0.00028 3.13527 -3.13436 0.00119 -0.00006 -3.13741 3.13696 -0.00039 3.14039 0.00325 0.00465 -3.13249 -3.13977 -0.00307 -0.00250 3.13420 0.00006 -0.00001 -0.00005 0.00000 -0.00001 0.00001 -0.00001 -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 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 -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 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00006 -0.00007 -0.00005 -0.00002 0.00002 0.00002 0.00003 -0.00001 -0.00002 0.00000 0.00003 0.00003 0.00005 0.00006 0.00004 0.00007 0.00006 0.00004 0.00006 0.00001 -0.00001 0.00002 0.00028 0.00029 0.00026 0.00025 0.00026 0.00023 0.00029 0.00030 0.00027 0.00018 0.00020 0.00016 0.00020 0.00021 0.00018 0.00015 0.00016 0.00013 0.00051 0.00052 0.00051 0.00053 0.00049 0.00051 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00004 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00003 -0.00004 0.00001 0.00000 0.00002 -0.00002 0.00003 -0.00001 -0.00001 0.00003 0.00000 0.00004 0.00018 -0.00006 -0.00007 0.00001 0.00000 0.00000 -0.00009 0.00004 -0.00001 0.00001 -0.00001 -0.00004 -0.00002 0.00002 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00020 0.00030 -0.00001 0.00001 -0.00014 -0.00003 0.00005 0.00004 0.00007 0.00002 0.00001 -0.00003 -0.00002 0.00003 -0.00001 -0.00008 0.00001 0.00009 -0.00005 0.00002 0.00003 0.00005 -0.00005 0.00004 0.00002 0.00000 -0.00005 -0.00001 0.00000 0.00003 0.00004 -0.00003 -0.00003 0.00001 0.00008 -0.00002 0.00000 -0.00008 0.00001 0.00004 0.00003 -0.00005 0.00002 -0.00003 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00223 -0.00222 -0.00219 0.00153 0.00143 0.00152 0.00204 0.00191 0.00205 -0.00111 -0.00114 -0.00107 0.00008 0.00011 -0.00010 -0.00010 -0.00010 -0.00015 -0.00014 -0.00012 -0.00011 -0.00010 -0.00007 -0.00025 -0.00024 -0.00021 0.00053 0.00058 0.00063 0.00054 0.00059 0.00065 0.00068 0.00074 0.00079 0.00055 0.00051 0.00052 0.00056 0.00052 0.00053 0.00055 0.00051 0.00052 -0.00024 -0.00026 -0.00032 -0.00017 -0.00019 -0.00024 -0.00018 -0.00020 -0.00025 0.00046 0.00053 0.00050 0.00033 0.00040 0.00037 0.00033 0.00040 0.00037 0.00115 0.00117 0.00116 0.00119 0.00113 0.00116 0.00005 0.00004 0.00003 0.00002 -0.00004 -0.00006 -0.00002 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00004 0.00000 -0.00002 -0.00001 -0.00003 -0.00001 -0.00003 0.00002 0.00005 0.00004 0.00007 2.82173 2.81546 2.81975 2.78728 2.65869 2.76500 2.91094 2.88987 2.93579 2.09139 2.09053 2.91322 2.88516 2.09800 2.09721 2.08162 2.87538 2.08950 2.09173 2.08324 2.08389 2.08660 2.08498 2.08943 2.08663 2.68686 2.67412 2.65879 2.07315 2.67344 2.07403 2.67838 2.06830 2.67642 2.06799 2.09370 2.07885 2.09369 1.88669 1.85954 2.04804 1.84470 1.88402 1.93064 1.91089 1.87114 2.01506 1.98992 1.89322 1.88352 1.92025 1.90405 1.86878 1.78150 1.89473 1.89854 2.02516 1.91740 1.93708 1.80248 1.94086 1.86787 1.93360 1.99249 1.92247 1.95259 1.88490 1.90883 1.92854 1.91491 1.87206 1.91532 1.93030 1.92324 1.89652 1.89549 1.90239 1.92699 1.93016 1.92823 1.88822 1.88924 1.89993 2.10985 2.11834 2.05446 2.12009 2.08234 2.08073 2.12619 2.08185 2.07514 2.09099 2.12223 2.06995 2.08191 2.08621 2.11506 2.01339 2.17706 2.09273 1.94483 1.83575 1.94478 1.91358 1.91015 1.91339 -0.11707 -2.16048 1.90270 0.47133 2.61882 -1.55467 -0.30893 1.71627 -2.36894 0.59887 -1.47559 2.70722 -3.13970 -0.00277 -1.06773 -3.13990 1.07136 -1.04709 3.09006 1.07106 -3.04716 1.08999 -0.92901 1.12306 -1.02298 -3.04198 -1.01202 1.08013 -3.09847 0.99120 3.08335 -1.09525 3.12554 -1.06550 1.03908 3.02194 0.89587 -1.13599 -1.13001 3.02711 0.99525 0.91521 -1.21086 3.04046 -0.65145 1.42804 -2.67281 -2.70782 -0.62833 1.55400 1.36080 -2.84289 -0.66056 1.04596 3.13520 -1.04331 3.03869 -1.15525 0.94942 -1.03979 1.04945 -3.12906 -1.55340 1.55233 0.54739 -2.63006 2.60803 -0.56942 3.10428 -0.04484 -0.00273 3.13133 -3.10392 0.04224 0.00292 -3.13411 -0.00029 3.13527 -3.13436 0.00120 -0.00009 -3.13745 3.13696 -0.00041 3.14038 0.00321 0.00464 -3.13252 -3.13975 -0.00302 -0.00245 3.13427 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000007 0.009355 0.002124 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.792227e-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 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 17 17 17 4 6 4 7 16 17 5 9 8 18 19 7 10 20 21 22 11 23 24 25 26 27 28 29 30 12 13 14 31 15 32 16 33 16 34 35 36 37 1.4931 1.4899 1.4922 1.475 1.4069 1.4632 1.5405 1.5292 1.5536 1.1067 1.1063 1.5416 1.5268 1.1102 1.1098 1.1015 1.5216 1.1057 1.1069 1.1024 1.1027 1.1042 1.1033 1.1057 1.1042 1.4218 1.4151 1.407 1.0971 1.4147 1.0975 1.4173 1.0945 1.4163 1.0943 1.1079 1.1001 1.1079 -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 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 4 4 16 1 1 1 2 2 5 4 4 4 8 8 18 1 1 1 7 7 10 2 2 2 6 6 21 5 5 5 11 11 23 4 4 4 25 25 26 6 6 6 28 28 29 8 8 12 11 11 14 11 11 15 12 12 16 13 13 16 3 3 14 3 3 3 35 35 36 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 6 7 17 2 5 9 5 9 9 8 18 19 18 19 19 7 10 20 10 20 20 6 21 22 21 22 22 11 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 12 13 13 14 31 31 15 32 32 16 33 33 16 34 34 14 15 15 35 36 37 36 37 37 108.1107 106.5264 117.345 105.6934 107.9545 110.6194 109.4834 107.2061 115.4505 114.0132 108.4728 107.9196 110.0239 109.092 107.0742 102.0771 108.5595 108.7735 116.0365 109.8579 110.985 103.272 111.2059 107.019 110.7857 114.1614 110.1526 111.8755 107.9971 109.366 110.4952 109.7183 107.2627 109.739 110.5936 110.1947 108.6629 108.6082 108.998 110.4066 110.5882 110.482 108.186 108.2471 108.8586 120.8847 121.3733 117.7115 121.4726 119.3088 119.2172 121.8215 119.2819 118.8961 119.8051 121.5945 118.5995 119.2849 119.5302 121.1844 115.3584 124.7372 119.9039 111.4314 105.1803 111.4279 109.6401 109.443 109.6293 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 4 4 4 7 7 7 4 4 4 17 17 16 16 16 1 1 1 2 2 2 9 9 9 1 1 1 2 2 2 5 5 5 4 4 4 18 18 18 19 19 19 1 1 1 10 10 10 20 20 20 1 1 1 7 7 7 20 20 20 5 5 23 23 24 24 8 8 13 13 8 8 12 12 11 11 31 31 11 11 32 32 12 12 33 33 13 13 34 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 4 4 4 6 6 6 4 4 4 7 7 7 16 16 17 17 17 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 2 5 9 7 10 20 1 5 9 6 21 22 14 15 35 36 37 8 18 19 8 18 19 8 18 19 25 26 27 25 26 27 25 26 27 11 23 24 11 23 24 11 23 24 2 21 22 2 21 22 2 21 22 28 29 30 28 29 30 28 29 30 12 13 12 13 12 13 14 31 14 31 15 32 15 32 16 33 16 33 16 34 16 34 3 15 3 15 3 14 3 -6.5801 -123.6596 109.1422 26.9174 149.9654 -89.1626 -17.8177 98.2256 -135.8479 34.3764 -84.4798 155.1735 -179.8961 -0.165 -61.1708 -179.8976 61.3903 -59.985 177.0554 61.3738 -174.5831 62.4574 -53.2243 64.3609 -58.5986 -174.2802 -58.0145 61.8539 -177.5658 56.7607 176.6291 -62.7906 179.0409 -61.0906 59.4896 173.113 51.3006 -65.1176 -64.7765 173.4111 56.9929 52.4064 -69.4059 174.1759 -37.3112 81.8359 -153.1225 -155.1368 -35.9898 89.0519 77.9785 -162.8745 -37.8329 59.9023 179.603 -59.8064 174.0855 -66.2139 54.3768 -59.5948 60.1059 -179.3035 -89.0692 88.875 31.2965 -150.7593 149.3641 -32.6917 177.8592 -2.5714 -0.1582 179.4112 -177.839 2.4239 0.1682 -179.569 -0.0161 179.6379 -179.5859 0.0682 -0.0037 -179.7604 179.7344 -0.0222 179.931 0.1859 0.2667 -179.4784 -179.8956 -0.1759 -0.143 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 216.1479999999999 AuxInfo=1/0/N:10,9,17,12,13,14,15,8,5,7,6,11,16,4,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,12.3,13.3/rA:37OOOCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s4;s1;s2s6;s5;s4;s6;s8;s11;s11;s12;s13;s3s14s15;s3;s5;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s12;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.299223 0.000000 8.218651 8.617199 0.000000 1.446086 1.451344 7.859500 0.000000 2.452670 2.419089 6.370757 1.532653 0.000000 1.447974 2.385142 8.729889 2.378774 3.244128 0.000000 2.364185 1.443630 9.027027 2.372548 3.245460 1.544508 0.000000 2.936767 3.787853 5.662275 2.537388 1.533020 4.009164 4.479800 0.000000 2.388738 2.402646 8.677597 1.515457 2.590938 3.543602 3.525614 3.158223 0.000000 2.420741 3.472909 7.940848 3.326950 3.568974 1.519475 2.568608 4.082803 4.680827 0.000000 4.260804 4.904468 4.160058 3.860863 2.501502 5.101756 5.504944 1.503149 4.581883 4.801757 0.000000 4.714042 5.573779 3.607027 4.645431 3.363818 5.275118 5.847122 2.522923 5.608517 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0.24471 0.51422 0.26446 0.51670 0.25041 0.51805 0.26754 0.51791 0.26366 0.50829 0.25534 0.51431 0.26658 0.50830 0.24946 0.50973 0.25388 0.51348 0.26611 0.51119 0.25377 0.51275 0.27004 0.51325 0.26012 0.51976 0.24202 0.51990 0.24451 0.51510 0.23175 0.52016 0.23712 0.51734 0.26169 0.51455 0.24270 0.51728 0.26135 0.4940 0.0418 0.6985 0.8566 -86.1048 -97.9663 -107.2296 -13.6640 2.6814 2.4391 10.9955 -0.8661 -10.1294 -13.6640 2.6814 2.4391 109.6503 8.9903 16.7797 8.1651 2.4987 34.6939 17.8202 7.7011 -3.6046 -14.2259 -5731.6590 -1046.7288 -433.8805 -430.3579 71.9129 -207.8759 -43.7721 -15.5415 -34.4296 -1315.5914 -1219.9500 -260.3003 20.7182 9.8412 -85.8426 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.1479999999999 AuxInfo=1/0/N:10,9,17,12,13,14,15,8,5,7,6,11,16,4,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,12.3,13.3/rA:37OOOCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s4;s1;s2s6;s5;s4;s6;s8;s11;s11;s12;s13;s3s14s15;s3;s5;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s12;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.379338 0.000000 8.368923 8.772179 0.000000 1.493098 1.492186 8.001479 0.000000 2.453644 2.476481 6.488027 1.540452 0.000000 1.489908 2.365622 9.407055 2.414996 3.516174 0.000000 2.357457 1.474961 9.153766 2.377868 3.252587 1.541633 0.000000 2.991169 3.885661 5.777917 2.595057 1.553556 4.362281 4.529327 0.000000 2.485165 2.432113 8.796194 1.529229 2.595414 3.406902 3.561812 3.198852 0.000000 2.449270 3.744464 9.556226 3.690366 4.446898 1.526775 2.602686 5.036161 4.781843 0.000000 4.327715 5.014271 4.257457 3.932805 2.547598 5.580764 5.572791 1.521583 4.629896 6.053190 0.000000 4.787495 5.681309 3.688540 4.724029 3.394208 5.868809 5.907832 2.560827 5.680160 5.995019 1.421828 0.000000 5.487324 5.803754 3.765712 4.811947 3.393984 6.750025 6.580635 2.561173 5.254357 7.364651 1.415085 2.428025 0.000000 6.168344 6.891749 2.386689 6.037766 4.622370 7.184408 7.107408 3.860766 6.983849 7.233343 2.467799 1.406974 2.814936 0.000000 6.739223 7.001504 2.501237 6.115587 4.630350 7.935027 7.688282 3.869761 6.647000 8.421240 2.472861 2.822779 1.414717 2.452817 0.000000 7.025508 7.477488 1.406916 6.636389 5.133437 8.120811 7.916696 4.374898 7.401558 8.359945 2.853837 2.443523 2.442859 1.417334 1.416308 0.000000 9.398748 9.609229 1.463173 8.861100 7.333533 10.485066 10.147883 6.651401 9.506221 10.770471 5.157559 4.894040 4.302863 3.724710 2.889247 2.451832 0.000000 3.409741 2.724255 6.441443 2.162908 1.106711 4.345409 3.792944 2.194491 2.826984 5.403631 2.840917 3.870647 3.225638 4.903897 4.415329 5.130215 7.099508 0.000000 2.678360 2.640318 6.227885 2.155340 1.106266 3.426926 2.978157 2.182121 3.514041 4.093463 2.729026 3.125202 3.711748 4.272252 4.729803 4.957624 7.195416 1.779769 0.000000 2.125332 2.760880 10.382296 2.901290 4.261894 1.110200 2.184478 5.075246 3.431787 2.185781 6.415728 6.826491 7.524789 8.174900 8.779806 9.063867 11.417816 4.995024 4.363489 0.000000 2.796386 2.142751 8.472638 2.850641 3.206521 2.196043 1.109802 4.459425 4.258792 2.728455 5.242382 5.362911 6.278996 6.450885 7.244238 7.315652 9.518581 3.763752 2.568274 3.096083 0.000000 3.324815 2.083257 10.125748 3.290511 4.251500 2.231625 1.101533 5.589194 4.236711 3.152170 6.630071 6.970660 7.579242 8.132506 8.671765 8.916446 11.091594 4.645703 3.988933 2.461264 1.813114 0.000000 2.557683 4.111748 6.243297 2.756148 2.167401 3.952330 4.461545 1.105713 3.440750 4.387372 2.171625 2.713644 3.422655 4.101493 4.614269 4.881044 7.257992 3.087283 2.553347 4.669681 4.413010 5.548142 0.000000 3.450247 4.257748 6.269693 2.885077 2.186145 4.891683 5.126067 1.106901 2.918540 5.727597 2.162627 3.413605 2.711571 4.596189 4.105484 4.873654 6.970315 2.505326 3.092750 5.414864 5.244315 6.126881 1.781638 0.000000 2.717611 2.641294 9.850118 2.166227 3.531187 3.257287 3.568995 4.187084 1.102396 4.680340 5.657947 6.625814 6.345719 7.963939 7.738371 8.454477 10.593102 3.818766 4.312182 2.927956 4.474096 4.029515 4.248354 3.937267 0.000000 2.761400 3.405540 8.553908 2.177361 2.874683 3.961363 4.393751 2.897518 1.102748 5.152068 4.346513 5.446088 4.953764 6.753975 6.368136 7.149395 9.253072 3.212772 3.880114 4.009975 4.998507 5.167768 3.038084 2.347626 1.791467 0.000000 3.443205 2.699235 8.801974 2.173376 2.856961 4.264210 4.075633 3.584586 1.104179 5.692758 4.833007 6.013656 5.182874 7.212047 6.536424 7.438572 9.366138 2.641207 3.817053 4.303647 4.715909 4.640848 4.107038 3.187344 1.792015 1.796672 0.000000 2.700179 4.485439 9.848706 4.140146 4.921490 2.173264 3.540647 5.217660 5.022056 1.103321 6.281244 6.211538 7.630255 7.478520 8.711110 8.641025 11.085962 5.948529 4.712517 2.527962 3.757046 4.111168 4.394200 5.814045 4.868219 5.186721 6.038129 0.000000 3.420719 4.265306 10.439364 4.522532 5.350132 2.177346 2.924628 6.075888 5.578522 1.105684 7.063912 6.960113 8.355588 8.143525 9.382283 9.284165 11.664678 6.229293 4.924554 2.535179 3.053464 3.100004 5.475830 6.770678 5.341579 6.058994 6.434779 1.789227 0.000000 2.700903 3.949730 8.695089 3.822024 4.189355 2.174875 2.833166 4.709825 5.120874 1.104192 5.493632 5.231965 6.834223 6.380234 7.767407 7.566648 9.956294 5.166760 3.615562 3.102930 2.520370 3.538834 4.077064 5.561005 5.241435 5.446059 5.965239 1.788709 1.797510 0.000000 4.308282 5.495432 4.551782 4.566722 3.470326 5.269142 5.469836 2.762523 5.660815 5.170225 2.179973 1.097065 3.424842 2.165642 3.919797 3.433777 5.854235 4.197367 3.039966 6.259076 4.894193 6.534299 2.507131 3.739005 6.489973 5.460626 6.167641 5.334504 6.120347 4.351082 0.000000 5.605733 5.720149 4.662293 4.729360 3.471188 6.902390 6.703340 2.765659 4.873330 7.709203 2.174005 3.426207 1.097530 3.912425 2.169468 3.432420 4.954603 3.073609 4.050699 7.556319 6.557829 7.649796 3.751719 2.513557 5.971150 4.549591 4.630573 7.972283 8.697692 7.312794 4.336923 0.000000 6.758205 7.576822 2.562678 6.791805 5.443545 7.653106 7.609452 4.748228 7.842474 7.496445 3.466097 2.188847 3.909244 1.094497 3.434932 2.166078 4.022342 5.810708 4.943459 8.685308 6.857518 8.610695 4.820023 5.555367 8.773690 7.634530 8.140571 7.724184 8.344082 6.554306 2.516015 5.006661 0.000000 7.633042 7.722228 2.793301 6.882233 5.427313 8.840085 8.523089 4.734193 7.270328 9.414954 3.454475 3.916948 2.173736 3.452563 1.094334 2.192845 2.587842 5.040920 5.609753 9.642685 8.116186 9.468334 5.555513 4.796505 8.372446 6.987453 7.022598 9.720598 10.370081 8.793219 5.013975 2.484462 4.346943 0.000000 9.341034 9.277705 2.133793 8.652792 7.123559 10.378095 9.894598 6.637959 9.278616 10.777965 5.208186 5.124230 4.227593 4.094614 2.874828 2.775600 1.107940 6.739687 6.994591 11.294154 9.276389 10.781160 7.371899 6.938090 10.367909 9.124821 9.027176 11.184039 11.638463 9.993414 6.126194 4.747241 4.522481 2.382570 0.000000 10.332253 10.562727 2.047930 9.849870 8.317523 11.374276 11.027304 7.650013 10.552468 11.572344 6.138843 5.719161 5.369882 4.434442 3.962592 3.330247 1.100076 8.112522 8.101681 12.338177 10.337733 11.959616 8.199244 8.016568 11.632720 10.307907 10.431608 11.889612 12.437761 10.706615 6.599702 6.051533 4.491632 3.681616 1.804720 0.000000 9.532736 9.856348 2.133747 8.985744 7.497745 10.723432 10.487072 6.652254 9.475949 11.066710 5.209272 5.124383 4.228343 4.094544 2.875691 2.777104 1.107937 7.261410 7.511197 11.600290 9.950136 11.463120 7.258804 6.811417 10.569854 9.113356 9.326578 11.301857 12.016985 10.315810 6.123708 4.745934 4.519231 2.379771 1.808941 1.804597 0.000000 1.1183001 0.1679428 0.1572747 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= 203 203 203 204 204 MxSgAt= 37 MxSgA2= 37. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 51138 LenC2= 8780 LenP2D= 28150. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 7.48D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 202 202 203 203 203 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -769.793033677835 -769.902324322794 -0.109290644959 -770.100222474658 -0.197898151864 -770.108990143338 -0.008767668680 -770.120323550376 -0.011333407038 -770.121144590111 -0.000821039736 -770.121169094122 -0.000024504011 -770.121173964940 -0.000004870818 -770.121268282674 -0.000094317734 -770.121268593799 -0.000000311126 -770.121268634856 -0.000000041057 -770.121268832283 -0.000000197427 -770.121268839158 -0.000000006875 -770.121268839357 -0.000000000199 -770.121268839437 -0.000000000080 -770.121268839444 -0.000000000007 -770.121268839 16 7.671351320432e+02 -4.226115350980e+03 1.474176633637e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283394. IVT= 153444 IEndB= 153444 NGot= 939524096 MDV= 693937563 LenX= 693937563 LenY= 693893022 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.94345061e-01 1.64364468e-02 2.74821074e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001163511 -0.003091391 -0.023918383 -0.002381602 -0.021490465 0.012452036 0.008187789 0.008229965 0.001753447 0.003833999 -0.006705700 0.004406047 0.000696461 -0.001874474 0.002484600 -0.007301288 0.010090744 -0.001773942 -0.007966917 -0.000602065 0.009697707 -0.002794655 0.000344672 -0.010158205 0.000059280 -0.008640031 -0.006586738 0.002563365 0.008854919 -0.003032063 -0.007431821 -0.003591924 -0.007494385 -0.004774891 0.003236629 -0.000810093 -0.001005206 -0.004076089 0.000394150 -0.000720367 -0.000946670 0.000527863 0.003583409 -0.003542793 0.001818177 -0.001559597 0.013207577 -0.000967646 0.003408829 0.013184432 0.000276221 -0.000788918 -0.001315333 -0.001621359 -0.000985387 -0.000154684 -0.002385422 0.001183822 0.004034953 0.007076129 -0.002009077 0.009275861 0.000719415 -0.003118350 0.006502269 0.001117505 0.001344728 -0.001331067 0.004641470 0.000478942 -0.000917293 0.002236713 -0.001979135 0.002646938 0.001495240 0.002876629 0.000850218 -0.002904824 0.004132490 -0.003945392 0.002595639 -0.001272475 0.001398976 -0.003860658 -0.004064238 0.005125842 0.004295756 0.002050929 -0.002465249 0.004000910 -0.003641383 0.002616743 -0.001936033 -0.001793526 -0.004585511 -0.000953216 0.002808067 0.003723607 0.000486617 0.005421529 -0.004311392 0.001639193 0.001313415 -0.007052090 0.006342909 0.006247871 -0.005143175 0.001999289 0.004233767 -0.007541557 -0.004054066 0.023918383 0.005572149 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -770.135619234896 -770.135693910620 -0.000074675724 -770.135692877272 0.000001033349 -770.135732418034 -0.000039540763 -770.135732552460 -0.000000134426 -770.135732662676 -0.000000110215 -770.135732735679 -0.000000073003 -770.135732740802 -0.000000005124 -770.135732741283 -0.000000000480 -770.135732741364 -0.000000000081 -770.135732741365 -0.000000000001 -770.135732741 11 7.662818932875e+02 -4.164867609652e+03 1.444137229824e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283394. IVT= 153444 IEndB= 153444 NGot= 939524096 MDV= 693937563 LenX= 693937563 LenY= 693893022 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.786223 -18.764043 -18.760771 -9.995972 -9.956833 -9.956311 -9.947098 -9.946367 -9.902193 -9.901026 -9.899873 -9.898256 -9.896265 -9.894027 -9.891368 -9.890720 -9.882711 -0.974184 -0.961184 -0.887850 -0.771474 -0.737669 -0.703506 -0.674850 -0.669507 -0.651001 -0.622651 -0.614303 -0.571149 -0.546681 -0.539332 -0.515245 -0.499037 -0.473150 -0.457544 -0.431856 -0.427297 -0.418177 -0.407874 -0.400343 -0.393569 -0.388185 -0.374116 -0.373011 -0.369691 -0.369631 -0.360421 -0.345533 -0.337096 -0.334584 -0.324293 -0.321801 -0.314270 -0.310820 -0.300161 -0.292381 -0.280330 -0.273088 -0.269463 -0.262386 -0.220670 -0.213112 -0.204446 -0.181694 -0.032516 -0.018313 0.048072 0.048999 0.060392 0.089493 0.091093 0.096911 0.097077 0.101662 0.110403 0.114204 0.119765 0.124871 0.132579 0.138493 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.78622 -18.76404 -18.76077 -9.99597 -9.95683 -9.95631 -9.94710 -9.94637 -9.90219 -9.90103 -9.89987 -9.89826 -9.89626 -9.89403 -9.89137 -9.89072 -9.88271 -0.97418 -0.96118 -0.88785 -0.77147 -0.73767 -0.70351 -0.67485 -0.66951 -0.65100 -0.62265 -0.61430 -0.57115 -0.54668 -0.53933 -0.51524 -0.49904 -0.47315 -0.45754 -0.43186 -0.42730 -0.41818 -0.40787 -0.40034 -0.39357 -0.38819 -0.37412 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 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0.03898 0.24973 0.13499 1.17449 0.81409 0.75048 0.51987 0.81639 0.88920 0.82911 0.09048 0.05663 0.06513 1.17442 0.81413 0.74898 0.60771 0.92276 0.74786 0.91780 0.20389 0.08541 0.12031 1.17424 0.81416 0.71850 0.71084 0.86559 0.93584 0.87858 0.08992 0.25458 0.14369 1.17421 0.81426 0.72823 0.69263 0.93035 0.88148 0.91583 0.23466 0.15536 0.20885 1.17422 0.81432 0.72699 0.68809 0.92838 0.85969 0.93157 0.21704 0.12728 0.23341 1.17439 0.81398 0.75271 0.40379 0.89396 0.90748 0.78120 -0.14482 -0.26823 0.17381 1.17440 0.81404 0.75173 0.55050 0.91260 0.92467 0.77209 0.13832 0.10662 0.24633 1.17439 0.81400 0.74937 0.56835 0.90255 0.93261 0.77449 0.07371 0.18325 0.24260 1.17435 0.81410 0.74911 0.54382 0.90370 0.93038 0.79247 0.05487 0.15631 0.23650 1.17432 0.81413 0.74549 0.52672 0.92001 0.90640 0.81020 0.10245 0.08276 0.27464 1.17448 0.81404 0.77553 0.32456 0.77517 0.94400 0.80741 -0.04406 -0.07102 0.18540 1.17435 0.81432 0.74804 0.68542 0.82761 0.85217 0.95520 0.14640 0.14771 0.18712 0.51172 0.26411 0.51305 0.26095 0.51723 0.27087 0.51371 0.29093 0.51449 0.25804 0.51029 0.25113 0.51474 0.27746 0.50880 0.25843 0.50944 0.26073 0.50777 0.27062 0.50841 0.25294 0.50794 0.28358 0.50828 0.27012 0.51616 0.24704 0.51651 0.25497 0.51203 0.24232 0.51609 0.24783 0.51181 0.26908 0.51328 0.24340 0.51181 0.26910 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.309915 -0.274899 -0.269446 0.368722 -0.423817 -0.005866 -0.343288 -0.585928 -0.735862 -0.700991 0.511716 -0.391294 -0.415338 -0.355635 -0.357119 0.314492 -0.538326 0.224171 0.226001 0.211899 0.195359 0.227469 0.238578 0.207804 0.232770 0.229831 0.221606 0.238646 0.208476 0.221607 0.236804 0.228515 0.245652 0.236084 0.219104 0.243323 0.219092 0.00000 -1.03367862e-01 -1.50535736e-01 1.81729446e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2627 -0.3826 0.4619 0.6548 -82.1339 -97.4455 -107.3331 -15.0956 2.2899 3.3013 13.5036 -1.8080 -11.6956 -15.0956 2.2899 3.3013 71.0065 9.2966 9.3140 4.8369 -11.1680 31.4073 5.9033 6.5275 -4.3349 -17.2432 -6316.7133 -1000.0766 -455.7170 -376.3061 62.4736 -21.7273 -30.5702 -40.0758 -24.9728 -1433.8770 -1346.1296 -255.9923 18.5049 -0.7234 -28.9109 0 -770.1357327 2.761E-9 1.615E-5 10.0396087,-1.3442098,-8.6953989,-11.2232448,1.702486,2.4544318 C01 [X(C14H20O3)] -0.1033679 -0.1505357 0.1817294 @ -0.000033487 0.000046389 -0.000025887 0.000027204 0.000016965 -0.000053125 -0.000014415 -0.000005546 0.000000668 0.000008088 -0.000082452 0.000092223 -0.000012972 0.000011050 -0.000023784 0.000011759 -0.000003577 -0.000014451 -0.000011319 -0.000000238 0.000009925 -0.000000379 0.000001887 0.000007446 0.000010536 0.000027452 -0.000014188 -0.000017306 -0.000013103 0.000022708 0.000007963 0.000002341 0.000004726 -0.000003256 0.000001638 0.000007756 -0.000006489 -0.000002505 -0.000012158 -0.000005663 0.000007953 0.000003747 0.000006000 0.000004175 -0.000001395 0.000011046 -0.000002289 0.000002524 0.000007093 -0.000007931 -0.000000265 0.000003480 -0.000002599 -0.000001269 0.000004156 -0.000007554 0.000002029 0.000002830 0.000000366 -0.000003539 -0.000000066 -0.000006003 0.000005569 0.000002018 -0.000008612 0.000003558 -0.000001690 0.000001522 -0.000005132 -0.000001800 0.000004634 -0.000006324 -0.000001421 0.000000170 -0.000007704 -0.000000682 0.000001223 -0.000007321 -0.000003733 -0.000004058 -0.000010150 0.000001475 0.000008483 0.000005764 0.000004929 0.000000328 0.000009941 0.000004768 0.000002681 0.000007956 -0.000000975 0.000001994 0.000006092 -0.000001157 0.000004055 -0.000007277 0.000000648 -0.000001325 0.000008614 0.000000777 0.000001635 -0.000004343 -0.000000052 -0.000000797 -0.000003065 0.000001912 -0.000002938 0.000001503 0.000000182 0.000004583 -0.000001375 216.1479999999999 AuxInfo=1/0/N:10,9,17,12,13,14,15,8,5,7,6,11,16,4,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,12.3,13.3/rA:37OOOCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s4;s1;s2s6;s5;s4;s6;s8;s11;s11;s12;s13;s3s14s15;s3;s5;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s12;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000234390 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C14H20O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 216.1479999999999 0 1 AuxInfo=1/0/N:10,9,17,12,13,14,15,8,5,7,6,11,16,4,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,12.3,13.3/rA:37OOOCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s4;s1;s2s6;s5;s4;s6;s8;s11;s11;s12;s13;s3s14s15;s3;s5;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s12;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30154.inp" -scrdir="/scratch/" chk=000234390-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 000234390 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000225 0.000051 0.110789 0.028344 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.820170e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1184.3127584739 210 488 210 64 64 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.1479999999999 AuxInfo=1/0/N:10,9,17,12,13,14,15,8,5,7,6,11,16,4,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,12.3,13.3/rA:37OOOCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s4;s1;s2s6;s5;s4;s6;s8;s11;s11;s12;s13;s3s14s15;s3;s5;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s12;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.379337 0.000000 8.368923 8.772178 0.000000 1.493098 1.492185 8.001478 0.000000 2.453644 2.476481 6.488027 1.540452 0.000000 1.489907 2.365622 9.407055 2.414996 3.516174 0.000000 2.357456 1.474961 9.153767 2.377868 3.252588 1.541632 0.000000 2.991169 3.885661 5.777917 2.595058 1.553557 4.362281 4.529328 0.000000 2.485164 2.432113 8.796194 1.529229 2.595415 3.406902 3.561812 3.198853 0.000000 2.449269 3.744464 9.556225 3.690366 4.446898 1.526775 2.602686 5.036160 4.781842 0.000000 4.327715 5.014271 4.257457 3.932805 2.547598 5.580763 5.572791 1.521583 4.629896 6.053189 0.000000 4.787495 5.681308 3.688539 4.724029 3.394208 5.868809 5.907832 2.560827 5.680160 5.995018 1.421828 0.000000 5.487324 5.803754 3.765711 4.811947 3.393984 6.750025 6.580635 2.561174 5.254357 7.364651 1.415085 2.428025 0.000000 6.168345 6.891749 2.386689 6.037766 4.622371 7.184408 7.107409 3.860767 6.983849 7.233342 2.467799 1.406975 2.814936 0.000000 6.739223 7.001504 2.501237 6.115586 4.630350 7.935027 7.688283 3.869761 6.647000 8.421240 2.472861 2.822779 1.414717 2.452817 0.000000 7.025508 7.477487 1.406916 6.636389 5.133436 8.120811 7.916696 4.374898 7.401558 8.359944 2.853837 2.443522 2.442858 1.417334 1.416308 0.000000 9.398748 9.609229 1.463174 8.861101 7.333533 10.485066 10.147884 6.651402 9.506222 10.770472 5.157560 4.894040 4.302863 3.724711 2.889247 2.451833 0.000000 3.409741 2.724254 6.441443 2.162908 1.106712 4.345409 3.792944 2.194492 2.826984 5.403631 2.840917 3.870647 3.225639 4.903898 4.415329 5.130215 7.099509 0.000000 2.678360 2.640317 6.227886 2.155340 1.106266 3.426925 2.978157 2.182122 3.514041 4.093463 2.729026 3.125202 3.711748 4.272253 4.729804 4.957624 7.195417 1.779769 0.000000 2.125332 2.760880 10.382296 2.901290 4.261894 1.110200 2.184478 5.075246 3.431787 2.185782 6.415728 6.826491 7.524789 8.174900 8.779806 9.063867 11.417817 4.995023 4.363489 0.000000 2.796386 2.142751 8.472638 2.850642 3.206521 2.196043 1.109803 4.459425 4.258792 2.728455 5.242382 5.362911 6.278996 6.450885 7.244238 7.315652 9.518582 3.763752 2.568274 3.096083 0.000000 3.324815 2.083257 10.125748 3.290511 4.251500 2.231624 1.101533 5.589194 4.236711 3.152170 6.630071 6.970659 7.579242 8.132506 8.671765 8.916445 11.091594 4.645702 3.988933 2.461264 1.813114 0.000000 2.557683 4.111747 6.243296 2.756148 2.167401 3.952330 4.461545 1.105713 3.440750 4.387372 2.171625 2.713644 3.422655 4.101494 4.614269 4.881044 7.257993 3.087283 2.553347 4.669681 4.413010 5.548142 0.000000 3.450247 4.257748 6.269692 2.885077 2.186146 4.891683 5.126068 1.106901 2.918540 5.727598 2.162627 3.413605 2.711571 4.596189 4.105484 4.873654 6.970315 2.505327 3.092750 5.414864 5.244316 6.126882 1.781638 0.000000 2.717610 2.641294 9.850118 2.166226 3.531187 3.257286 3.568995 4.187084 1.102395 4.680340 5.657947 6.625814 6.345719 7.963939 7.738371 8.454477 10.593103 3.818766 4.312182 2.927955 4.474096 4.029515 4.248354 3.937268 0.000000 2.761400 3.405540 8.553908 2.177361 2.874684 3.961362 4.393751 2.897518 1.102748 5.152068 4.346513 5.446088 4.953765 6.753975 6.368136 7.149395 9.253073 3.212773 3.880114 4.009975 4.998507 5.167767 3.038085 2.347627 1.791467 0.000000 3.443205 2.699235 8.801974 2.173376 2.856961 4.264210 4.075633 3.584586 1.104180 5.692759 4.833007 6.013657 5.182874 7.212048 6.536424 7.438572 9.366139 2.641207 3.817053 4.303646 4.715909 4.640848 4.107038 3.187345 1.792015 1.796672 0.000000 2.700178 4.485439 9.848705 4.140146 4.921489 2.173264 3.540647 5.217660 5.022055 1.103321 6.281243 6.211538 7.630255 7.478519 8.711110 8.641024 11.085962 5.948529 4.712517 2.527963 3.757046 4.111168 4.394200 5.814045 4.868218 5.186720 6.038129 0.000000 3.420719 4.265306 10.439364 4.522533 5.350132 2.177347 2.924628 6.075888 5.578522 1.105684 7.063912 6.960113 8.355588 8.143525 9.382283 9.284165 11.664678 6.229293 4.924554 2.535180 3.053464 3.100004 5.475830 6.770679 5.341579 6.058994 6.434780 1.789228 0.000000 2.700903 3.949730 8.695089 3.822025 4.189355 2.174876 2.833167 4.709825 5.120874 1.104191 5.493632 5.231965 6.834223 6.380234 7.767407 7.566647 9.956295 5.166760 3.615562 3.102930 2.520370 3.538834 4.077064 5.561006 5.241435 5.446059 5.965240 1.788709 1.797510 0.000000 4.308281 5.495431 4.551782 4.566722 3.470326 5.269141 5.469836 2.762523 5.660814 5.170224 2.179972 1.097065 3.424842 2.165642 3.919797 3.433777 5.854236 4.197368 3.039967 6.259076 4.894193 6.534298 2.507131 3.739005 6.489972 5.460626 6.167641 5.334503 6.120347 4.351081 0.000000 5.605733 5.720148 4.662293 4.729359 3.471187 6.902389 6.703340 2.765659 4.873330 7.709202 2.174005 3.426207 1.097530 3.912425 2.169467 3.432420 4.954603 3.073609 4.050699 7.556319 6.557829 7.649796 3.751719 2.513557 5.971150 4.549591 4.630573 7.972282 8.697692 7.312794 4.336923 0.000000 6.758205 7.576822 2.562678 6.791805 5.443545 7.653106 7.609453 4.748228 7.842475 7.496445 3.466097 2.188847 3.909243 1.094496 3.434932 2.166078 4.022342 5.810708 4.943460 8.685309 6.857518 8.610695 4.820023 5.555367 8.773691 7.634530 8.140571 7.724184 8.344082 6.554306 2.516015 5.006660 0.000000 7.633042 7.722228 2.793301 6.882234 5.427313 8.840086 8.523090 4.734193 7.270329 9.414954 3.454476 3.916948 2.173736 3.452563 1.094335 2.192845 2.587842 5.040921 5.609753 9.642685 8.116187 9.468334 5.555513 4.796504 8.372446 6.987453 7.022599 9.720598 10.370081 8.793220 5.013976 2.484462 4.346943 0.000000 9.341034 9.277704 2.133793 8.652791 7.123558 10.378094 9.894598 6.637959 9.278616 10.777964 5.208186 5.124230 4.227592 4.094614 2.874828 2.775600 1.107940 6.739686 6.994591 11.294153 9.276389 10.781160 7.371899 6.938089 10.367908 9.124821 9.027176 11.184039 11.638463 9.993414 6.126194 4.747241 4.522481 2.382569 0.000000 10.332253 10.562727 2.047930 9.849871 8.317524 11.374276 11.027305 7.650013 10.552468 11.572344 6.138844 5.719162 5.369883 4.434443 3.962593 3.330247 1.100076 8.112522 8.101682 12.338178 10.337734 11.959616 8.199245 8.016568 11.632720 10.307908 10.431609 11.889612 12.437762 10.706615 6.599702 6.051534 4.491632 3.681616 1.804721 0.000000 9.532736 9.856348 2.133746 8.985744 7.497745 10.723432 10.487072 6.652254 9.475949 11.066709 5.209272 5.124383 4.228343 4.094544 2.875692 2.777104 1.107936 7.261410 7.511197 11.600290 9.950136 11.463119 7.258804 6.811416 10.569854 9.113357 9.326578 11.301856 12.016984 10.315810 6.123708 4.745934 4.519230 2.379771 1.808941 1.804597 0.000000 C14H20O3 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 0 216.1479999999999 AuxInfo=1/0/N:10,9,17,12,13,14,15,8,5,7,6,11,16,4,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,12.3,13.3/rA:37OOOCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s4;s1;s2s6;s5;s4;s6;s8;s11;s11;s12;s13;s3s14s15;s3;s5;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s12;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1183001 0.1679428 0.1572747 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= 10153 NPrTT= 51138 LenC2= 8780 LenP2D= 28150. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 7.48D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 202 203 203 203 203 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -769.824442222002 -769.922871862277 -0.098429640276 -770.111393533618 -0.188521671340 -770.124816943640 -0.013423410023 -770.134764463674 -0.009947520034 -770.135707511117 -0.000943047442 -770.135742491674 -0.000034980557 -770.135747346822 -0.000004855148 -770.135719939195 0.000027407626 -770.135719971083 -0.000000031888 -770.135720191753 -0.000000220670 -770.135720260408 -0.000000068655 -770.135720265571 -0.000000005163 -770.135720265768 -0.000000000197 -770.135720265816 -0.000000000048 -770.135720265804 0.000000000012 -770.135720266 16 7.662819911485e+02 -4.164867815899e+03 1.444137346011e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283746. IVT= 153796 IEndB= 153796 NGot= 939524096 MDV= 693937211 LenX= 693937211 LenY= 693892670 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523512 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250140803. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 9.34D-15 1.00D-09 XBig12= 2.87D+02 1.10D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 9.34D-15 1.00D-09 XBig12= 8.76D+01 1.91D+00. 111 vectors produced by pass 2 Test12= 9.34D-15 1.00D-09 XBig12= 3.72D-01 7.56D-02. 111 vectors produced by pass 3 Test12= 9.34D-15 1.00D-09 XBig12= 1.37D-04 1.60D-03. 59 vectors produced by pass 4 Test12= 9.34D-15 1.00D-09 XBig12= 1.01D-08 7.14D-06. 3 vectors produced by pass 5 Test12= 9.34D-15 1.00D-09 XBig12= 4.37D-13 4.79D-08. 2 vectors produced by pass 6 Test12= 9.34D-15 1.00D-09 XBig12= 3.22D-16 1.76D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 508 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 217.899 -3.593 156.480 11.592 0.032 110.135 324.907 0.691 293.899 27.471 -4.879 184.381 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2313.900S 2017-12-15T12:06:29.000+01:00 -18.78622 -18.76403 -18.76076 -9.99597 -9.95684 -9.95630 -9.94710 -9.94636 -9.90220 -9.90102 -9.89987 -9.89826 -9.89627 -9.89402 -9.89137 -9.89072 -9.88272 -0.97418 -0.96118 -0.88785 -0.77148 -0.73767 -0.70351 -0.67485 -0.66951 -0.65100 -0.62265 -0.61430 -0.57115 -0.54668 -0.53933 -0.51525 -0.49903 -0.47315 -0.45754 -0.43185 -0.42730 -0.41818 -0.40788 -0.40034 -0.39357 -0.38819 -0.37411 -0.37301 -0.36969 -0.36963 -0.36042 -0.34553 -0.33710 -0.33459 -0.32429 -0.32180 -0.31427 -0.31082 -0.30016 -0.29238 -0.28033 -0.27309 -0.26946 -0.26239 -0.22067 -0.21311 -0.20444 -0.18170 -0.03252 -0.01831 0.04807 0.04902 0.06040 0.08950 0.09109 0.09691 0.09708 0.10166 0.11040 0.11421 0.11978 0.12487 0.13258 0.13849 0.14776 0.14957 0.15469 0.15674 0.16787 0.17026 0.17131 0.17243 0.17555 0.18003 0.18515 0.19312 0.19813 0.19851 0.20584 0.21066 0.21675 0.22868 0.23292 0.23484 0.24188 0.25693 0.26599 0.27983 0.28199 0.29218 0.29589 0.30083 0.30345 0.30848 0.31584 0.31731 0.32745 0.33653 0.34101 0.35128 0.35759 0.36234 0.36797 0.37838 0.38547 0.38806 0.39882 0.40150 0.40597 0.41249 0.42576 0.42897 0.43463 0.44212 0.44643 0.46310 0.46979 0.48581 0.49120 0.51508 0.52253 0.55259 0.57052 0.60230 0.60748 0.61904 0.63764 0.64250 0.66694 0.69310 0.74489 0.76362 0.78944 0.79685 0.80356 0.83499 0.84288 0.85433 0.86394 0.87804 0.91622 0.91797 0.93070 0.94745 0.96327 0.97826 0.98971 1.00532 1.01180 1.02751 1.04792 1.05083 1.05625 1.06302 1.07704 1.08247 1.09383 1.10187 1.11709 1.12095 1.12726 1.14093 1.15425 1.17314 1.20046 1.23738 1.24247 1.28391 1.30443 1.32726 1.34969 1.37433 1.43851 1.50586 1.71478 1.78913 1.83042 22.31247 22.44217 22.51015 22.51584 22.54513 22.58293 22.58738 22.61935 22.63260 22.64200 22.68123 22.70009 22.72013 22.79171 41.54765 41.56441 41.58876 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.310049 -0.274956 -0.269423 0.369049 -0.424015 -0.005538 -0.343366 -0.586065 -0.735935 -0.701049 0.511704 -0.391341 -0.415293 -0.355621 -0.357053 0.314427 -0.538342 0.224193 0.226039 0.211828 0.195347 0.227459 0.238642 0.207834 0.232769 0.229845 0.221631 0.238633 0.208469 0.221591 0.236830 0.228511 0.245656 0.236064 0.219099 0.243329 0.219097 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 O O O C C C C C C C C C C C C C C -0.310049 -0.274956 -0.269423 0.369049 0.026217 0.206290 0.079441 -0.139589 -0.051691 -0.032355 0.511704 -0.154511 -0.186782 -0.109965 -0.120989 0.314427 0.143183 0.00000 -1.01772077e-01 -1.32330449e-01 1.96349889e-01 2.17898939e+02 -3.59339122e+00 1.56480407e+02 1.15917914e+01 3.20573456e-02 1.10134968e+02 -16.2857 -7.0164 -4.2246 -0.0003 0.0004 0.0006 10.7319 17.6084 42.0919 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.6781 16.7275 42.0442 46.6763 90.1579 93.4844 128.1283 165.1985 179.9830 198.7920 211.6193 220.0704 236.5791 262.2313 310.8234 316.6593 342.9502 365.0176 412.8165 424.1045 437.8476 448.1665 479.7201 515.7465 542.2065 568.4849 630.4958 634.2259 710.0340 723.1204 745.4932 773.4979 793.0065 810.7525 823.4892 834.7970 844.1242 889.2756 920.7915 935.8982 947.3127 962.0964 965.7010 989.3678 992.6156 1003.1739 1028.7910 1064.6873 1075.5973 1097.6903 1111.9806 1120.9913 1127.6635 1146.9671 1155.3394 1177.7586 1187.3244 1209.1515 1216.6646 1228.5033 1235.5436 1269.5281 1292.9093 1298.7774 1305.8310 1311.7283 1339.8688 1360.2569 1380.4949 1383.1143 1391.1167 1416.0464 1435.8451 1447.8219 1459.5051 1461.7875 1465.4519 1465.5485 1468.6026 1472.5684 1478.5990 1486.0891 1501.7243 1585.0485 1624.0548 2955.1811 2962.0286 2975.5143 2988.7552 2990.4178 2997.2968 3000.2166 3041.0259 3041.9013 3067.4527 3086.2041 3092.1583 3100.1058 3100.5362 3109.0379 3116.2117 3121.6261 3122.2895 3157.5304 3163.8835 3.5457 3.6095 4.1273 4.3398 2.5989 3.3468 3.0856 2.8908 2.6884 1.2271 1.0903 2.6365 1.3064 2.2662 3.2603 2.8524 2.8731 3.4994 2.9460 4.0646 3.3183 2.6688 3.4692 3.6362 2.8602 3.2987 4.7865 6.2715 4.1342 5.2792 3.6351 1.6674 2.1710 1.5220 2.0080 3.0874 2.2277 2.0392 1.9512 1.4408 1.4935 1.5134 1.6495 6.6340 4.0464 2.6962 3.4668 2.1699 1.5475 2.0469 1.2608 1.5599 1.5040 1.8834 1.3375 1.2237 1.4102 1.7954 2.0473 4.3299 2.3012 1.4074 1.3333 1.3069 1.2597 1.2774 1.4638 1.5492 1.4903 3.1919 1.2602 3.2477 1.1707 1.0752 1.0561 1.0579 1.0507 1.0654 1.0805 1.0723 1.0505 1.1057 2.4813 7.0112 6.5003 1.0332 1.0784 1.0733 1.0595 1.0362 1.0581 1.0375 1.1038 1.0993 1.1039 1.0991 1.0987 1.1002 1.0995 1.1002 1.0893 1.0963 1.0918 1.0936 1.0952 0.0001 0.0006 0.0043 0.0056 0.0124 0.0172 0.0298 0.0465 0.0513 0.0286 0.0288 0.0752 0.0431 0.0918 0.1856 0.1685 0.1991 0.2747 0.2958 0.4307 0.3748 0.3158 0.4704 0.5699 0.4954 0.6281 1.1211 1.4863 1.2280 1.6264 1.1903 0.5878 0.8044 0.5895 0.8023 1.2677 0.9353 0.9501 0.9747 0.7436 0.7897 0.8253 0.9063 3.8260 2.3490 1.5987 2.1619 1.4492 1.0548 1.4532 0.9185 1.1550 1.1268 1.4598 1.0519 1.0001 1.1713 1.5466 1.7855 3.8502 2.0697 1.3364 1.3132 1.2988 1.2656 1.2950 1.5483 1.6889 1.6733 3.5976 1.4368 3.8369 1.4220 1.3280 1.3255 1.3318 1.3294 1.3482 1.3731 1.3699 1.3532 1.4388 3.2969 10.3784 10.1014 5.3160 5.5743 5.5986 5.5761 5.4598 5.6008 5.5025 6.0140 5.9930 6.1198 6.1677 6.1892 6.2300 6.2279 6.2655 6.2323 6.2944 6.2712 6.4241 6.4593 1.9091 1.1215 0.6821 1.0123 3.6234 3.7868 3.5984 0.3591 2.3399 1.2760 0.6294 3.1868 0.2739 1.0941 0.9334 1.2806 0.3634 1.6686 0.0428 2.8779 9.3531 4.5980 21.5824 22.6855 10.9927 5.8271 2.7815 0.8332 5.2893 5.0121 7.8276 11.4686 19.5894 38.1538 13.9456 35.4757 17.7892 14.7289 3.4443 0.5399 1.5775 0.5603 4.2131 97.5842 41.2672 8.0954 11.4206 61.1326 16.0938 42.1969 0.1984 8.0339 3.3527 13.2688 0.7221 51.5230 39.9306 79.5451 37.9213 158.8199 24.3305 19.3442 29.6896 1.0122 0.7952 2.8968 8.6688 3.2232 42.8048 13.8812 19.5534 1.3848 9.5414 3.1296 8.3532 2.0012 14.7894 5.1024 13.8392 56.2372 9.0605 12.1587 128.6210 6.6694 32.5674 73.0842 31.5606 73.9060 7.4187 24.3144 42.1223 8.5222 52.3485 1.3714 32.4403 7.8765 49.7474 27.5333 28.8838 32.8761 22.1944 33.8986 6.5076 17.9152 5.3698 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 -0.01 -0.01 -0.03 -0.06 -0.04 -0.05 0.06 -0.03 -0.02 -0.04 -0.03 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