Gaussian 09 GINC-KIMIK2077 CBGUSER 000190160 EM64L-G09RevD.01 23-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 224.1319999999999 0 1 AuxInfo=1/0/N:17,9,11,8,12,13,14,10,16,15,7,5,4,6,3,1,2/CRV:7.3,9.3,10.3,12.2,13.2,14.2/rA:33OOON2N2N2NCCCCCCC3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s1s2s8;s9;s1s11;s2;s4s5s13;s3s4s6;s5s6s7;s3;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s7;s7;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22971.inp" -scrdir="/scratch/" chk=000190160.chk nprocshared=4 mem=3GB #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 000190160 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 16 16 16 14 14 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 8 9 9 9 10 11 11 11 12 12 13 13 13 17 17 17 10 12 10 13 15 17 14 15 14 16 15 16 16 29 30 9 10 18 19 11 20 21 22 12 23 24 25 26 14 27 28 31 32 33 1.4142 1.4519 1.4465 1.4405 1.3505 1.4637 1.3719 1.3819 1.3625 1.3961 1.3717 1.3915 1.3711 1.0091 1.0087 1.5332 1.5299 1.1095 1.1071 1.5338 1.1101 1.105 1.11 1.5277 1.1074 1.1049 1.1028 1.107 1.5174 1.1107 1.1087 1.0965 1.0942 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 15 14 14 15 16 16 29 9 9 9 10 10 18 8 8 8 11 11 20 1 1 1 2 2 8 9 9 9 12 12 23 1 1 1 11 11 25 2 2 2 14 14 27 4 4 5 3 3 4 5 5 6 3 3 3 31 31 32 1 2 3 4 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 12 13 17 15 16 16 29 30 30 10 18 19 18 19 19 11 20 21 20 21 21 2 8 22 8 22 22 12 23 24 23 24 24 11 25 26 25 26 26 14 27 28 27 28 28 5 13 13 4 6 6 6 7 7 31 32 33 32 33 33 116.3608 115.411 116.6882 115.3747 116.1104 113.8059 120.1522 120.1073 118.9868 111.8346 109.8576 110.3514 109.0948 108.7594 106.8016 110.7268 109.1754 110.0666 109.7735 110.4755 106.5256 110.2156 115.438 102.444 103.9238 109.6455 115.2355 109.6239 110.0266 110.5547 109.9665 110.2843 106.3394 110.6301 101.5515 107.5513 113.276 112.4128 110.7526 105.1412 111.0425 106.8051 111.057 111.3499 111.2054 124.2566 118.6328 117.0961 120.6809 113.2196 126.0991 124.3156 117.9847 117.6899 100.8447 109.8347 110.0773 112.2525 112.2017 111.1652 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 10 10 10 13 13 13 10 10 10 17 17 15 15 15 15 15 14 14 16 16 14 14 16 16 15 15 29 29 30 30 10 10 10 18 18 18 19 19 19 9 9 9 18 18 18 19 19 19 8 8 8 20 20 20 21 21 21 9 9 9 23 23 23 24 24 24 2 2 27 27 28 28 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 10 10 10 12 12 12 10 10 10 13 13 13 15 15 17 17 17 14 14 15 15 14 14 16 16 15 15 16 16 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 2 8 22 11 25 26 1 8 22 14 27 28 4 6 31 32 33 5 13 3 6 4 13 6 7 3 4 5 7 5 6 5 6 11 20 21 11 20 21 11 20 21 1 2 22 1 2 22 1 2 22 12 23 24 12 23 24 12 23 24 1 25 26 1 25 26 1 25 26 4 5 4 5 4 5 -69.9386 47.391 173.4366 -54.1355 -174.6604 68.9826 -48.7741 -173.0292 63.2673 143.1661 22.9731 -98.4287 0.4252 -179.7931 -178.8792 62.5012 -60.2165 -2.1634 179.268 -179.4908 0.7576 1.8729 -179.5384 -0.1267 -178.9588 -179.0117 0.7559 -1.086 177.7493 -175.9599 5.1295 -6.0032 175.0861 48.688 -72.2796 171.1276 169.98 49.0124 -67.5804 -72.5193 166.5131 49.9203 -43.8429 76.9646 -163.0506 -165.5749 -44.7674 75.2174 78.2813 -160.9111 -40.9263 -56.3322 64.7203 -178.1203 64.2805 -174.6671 -57.5077 -178.5331 -57.4807 59.6787 57.8001 171.0584 -62.4531 -63.2886 49.9697 176.4582 179.7502 -66.9915 59.497 -81.8485 99.4804 38.3349 -140.3362 162.8517 -15.8193 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 179 198 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 33 33 33 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= 9045 NPrTT= 46158 LenC2= 8213 LenP2D= 26816. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 2.43D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00138 0.00524 0.00598 0.00815 0.00844 0.01210 0.01371 0.01800 0.01942 0.01994 0.02026 0.02082 0.02141 0.02352 0.02703 0.02954 0.04160 0.04509 0.04732 0.04852 0.04968 0.05109 0.05714 0.05980 0.06082 0.06823 0.07091 0.07421 0.07872 0.07890 0.07990 0.08029 0.08664 0.09337 0.10067 0.10627 0.11094 0.11524 0.11930 0.12487 0.13898 0.14745 0.15500 0.15997 0.16012 0.16048 0.16329 0.16729 0.19181 0.20581 0.22188 0.23763 0.24359 0.24965 0.25021 0.25065 0.25220 0.25909 0.26974 0.28136 0.28396 0.29011 0.29991 0.31661 0.32458 0.32605 0.32639 0.32697 0.32800 0.32888 0.32954 0.33118 0.33136 0.33159 0.33378 0.34080 0.34288 0.34349 0.36028 0.36590 0.37808 0.40902 0.42514 0.44073 0.46149 0.46358 0.46672 0.47607 0.49989 0.50073 0.51801 0.52914 0.53869 RFO step: Lambda=-1.31406606D-07. 1 2 0.00101896 0.00000072 0.00000034 0.00000018 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 2.75915 2.81597 2.77626 2.78653 2.59600 2.79728 2.59615 2.58304 2.56787 2.62102 2.56887 2.58976 2.58183 1.92239 1.92179 2.92240 2.90389 2.08719 2.09153 2.92499 2.09033 2.08946 2.09444 2.90731 2.09363 2.09349 2.08368 2.09388 2.85440 2.09376 2.08803 2.07729 2.08459 2.08402 1.97185 1.98229 2.04123 1.99963 2.00165 1.98564 2.08046 2.07809 2.12451 1.93613 1.94158 1.92065 1.89655 1.88022 1.88693 1.92184 1.90132 1.91990 1.91036 1.93095 1.87872 1.95209 1.96863 1.80254 1.84689 1.92850 1.96798 1.92001 1.91769 1.93267 1.91013 1.90670 1.87603 1.94041 1.81377 1.89424 1.95773 1.93826 1.91476 1.88738 1.90681 1.92433 1.91284 1.90310 1.92889 2.18182 2.05139 2.04992 2.07725 1.99772 2.20820 2.18928 2.04001 2.05390 1.81551 1.92879 1.93081 1.94073 1.94157 1.90546 -1.12029 0.95922 3.08896 -0.99001 -3.09943 1.14673 -1.00804 3.12507 0.98962 2.61896 0.53806 -1.58500 0.01386 -3.13228 -3.13952 1.05928 -1.05314 -0.01329 3.14023 -3.13125 0.01549 0.00050 3.13018 0.01270 -3.13259 -3.14087 -0.00422 -0.01097 3.13435 -3.13239 0.00580 -0.00731 3.13088 0.93261 -1.16254 3.06520 3.04596 0.95080 -1.10464 -1.14639 3.04164 0.98619 -0.92943 1.21014 -2.96301 -3.06911 -0.92954 1.18049 1.17372 -2.96990 -0.85987 -0.96865 1.13537 -3.07804 1.12103 -3.05814 -0.98836 -3.09469 -0.99067 1.07910 0.98945 3.01193 -1.12162 -1.11912 0.90336 3.05299 3.11437 -1.14633 1.00330 -1.09014 2.06246 0.98695 -2.14364 3.10043 -0.03016 -0.00013 0.00001 0.00014 0.00009 0.00006 0.00002 -0.00002 -0.00001 0.00000 -0.00003 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00001 -0.00003 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00004 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00003 0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00003 0.00000 -0.00003 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 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 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00002 0.00008 0.00009 0.00013 0.00009 -0.00003 0.00003 -0.00001 0.00001 0.00002 -0.00008 -0.00005 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00004 -0.00002 0.00000 0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00009 -0.00016 -0.00008 -0.00002 0.00001 0.00001 -0.00003 -0.00007 0.00010 -0.00006 0.00009 -0.00007 0.00003 -0.00004 0.00004 -0.00007 0.00000 0.00004 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0.00004 0.00037 0.00011 0.00013 0.00002 -0.00005 0.00000 0.00005 -0.00009 -0.00003 0.00009 0.00000 -0.00001 0.00000 -0.00001 -0.00014 -0.00002 0.00006 0.00002 0.00003 -0.00003 0.00001 -0.00015 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00002 -0.00001 -0.00002 0.00013 -0.00001 0.00013 -0.00006 -0.00002 0.00004 -0.00004 0.00001 0.00005 0.00005 0.00005 -0.00002 -0.00002 0.00003 -0.00009 -0.00009 0.00008 -0.00001 0.00002 0.00001 0.00000 -0.00008 0.00015 0.00020 -0.00020 -0.00004 -0.00003 0.00001 -0.00001 0.00003 0.00006 -0.00006 -0.00003 0.00004 0.00004 -0.00016 0.00000 -0.00002 0.00011 0.00020 0.00013 -0.00007 -0.00012 -0.00015 0.00001 0.00008 0.00012 -0.00020 -0.00006 0.00006 0.00000 -0.00005 0.00001 0.00004 0.00009 0.00004 0.00004 -0.00008 -0.00006 -0.00003 -0.00018 -0.00039 -0.00021 0.00031 0.00028 0.00020 -0.00004 -0.00005 0.00014 -0.00106 -0.00111 -0.00117 0.00008 -0.00044 0.00023 0.00024 0.00023 -0.00049 0.00048 -0.00028 0.00032 0.00049 -0.00047 -0.00032 0.00013 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2.09158 2.92503 2.09034 2.08942 2.09444 2.90720 2.09362 2.09349 2.08369 2.09385 2.85437 2.09376 2.08799 2.07730 2.08459 2.08400 1.97189 1.98212 2.04128 1.99955 2.00165 1.98569 2.08038 2.07803 2.12467 1.93613 1.94172 1.92056 1.89656 1.88021 1.88688 1.92168 1.90140 1.91994 1.91036 1.93097 1.87876 1.95197 1.96875 1.80276 1.84676 1.92837 1.96803 1.92007 1.91765 1.93272 1.91018 1.90656 1.87604 1.94051 1.81377 1.89402 1.95772 1.93831 1.91484 1.88745 1.90682 1.92422 1.91279 1.90300 1.92905 2.18187 2.05148 2.04976 2.07716 1.99777 2.20824 2.18921 2.04002 2.05394 1.81560 1.92882 1.93089 1.94064 1.94154 1.90539 -1.12033 0.95900 3.08900 -0.98961 -3.09907 1.14710 -1.00801 3.12512 0.98976 2.61867 0.53777 -1.58543 0.01390 -3.13265 -3.13906 1.05978 -1.05262 -0.01396 3.14102 -3.13135 0.01586 0.00120 3.12941 0.01228 -3.13262 -3.14055 -0.00436 -0.01081 3.13411 -3.13302 0.00554 -0.00679 3.13176 0.93280 -1.16230 3.06533 3.04625 0.95115 -1.10441 -1.14613 3.04195 0.98640 -0.92959 1.20981 -2.96357 -3.06945 -0.93005 1.17976 1.17343 -2.97035 -0.86054 -0.96872 1.13538 -3.07801 1.12095 -3.05813 -0.98834 -3.09471 -0.99061 1.07918 0.98926 3.01179 -1.12163 -1.11934 0.90319 3.05295 3.11420 -1.14646 1.00330 -1.08996 2.06399 0.98717 -2.14207 3.10076 -0.02847 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000145 0.000020 0.004755 0.001019 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.941121e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 8 9 9 9 10 11 11 11 12 12 13 13 13 17 17 17 10 12 10 13 15 17 14 15 14 16 15 16 16 29 30 9 10 18 19 11 20 21 22 12 23 24 25 26 14 27 28 31 32 33 1.4601 1.4901 1.4691 1.4746 1.3737 1.4803 1.3738 1.3669 1.3589 1.387 1.3594 1.3704 1.3662 1.0173 1.017 1.5465 1.5367 1.1045 1.1068 1.5478 1.1062 1.1057 1.1083 1.5385 1.1079 1.1078 1.1026 1.108 1.5105 1.108 1.1049 1.0993 1.1031 1.1028 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 10 15 14 14 15 16 16 29 9 9 9 10 10 18 8 8 8 11 11 20 1 1 1 2 2 8 9 9 9 12 12 23 1 1 1 11 11 25 2 2 2 14 14 27 4 4 5 3 3 4 5 5 6 3 3 3 31 31 32 1 2 3 4 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 12 13 17 15 16 16 29 30 30 10 18 19 18 19 19 11 20 21 20 21 21 2 8 22 8 22 22 12 23 24 23 24 24 11 25 26 25 26 26 14 27 28 27 28 28 5 13 13 4 6 6 6 7 7 31 32 33 32 33 33 112.9788 113.5768 116.9539 114.5702 114.6862 113.7687 119.2016 119.0657 121.7257 110.9321 111.2444 110.0451 108.6643 107.7287 108.113 110.1131 108.9377 110.0024 109.4558 110.635 107.643 111.8463 112.794 103.278 105.8193 110.495 112.757 110.0082 109.8754 110.7337 109.4423 109.2461 107.4887 111.1775 103.9216 108.5318 112.1696 111.0544 109.7077 108.1389 109.252 110.2559 109.5974 109.0393 110.5173 125.0092 117.5358 117.4517 119.0175 114.4612 126.5207 125.4363 116.8837 117.6797 104.0212 110.5113 110.627 111.1957 111.2439 109.175 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 10 10 10 13 13 13 10 10 10 17 17 15 15 15 15 15 14 14 16 16 14 14 16 16 15 15 29 29 30 30 10 10 10 18 18 18 19 19 19 9 9 9 18 18 18 19 19 19 8 8 8 20 20 20 21 21 21 9 9 9 23 23 23 24 24 24 2 2 27 27 28 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 10 10 10 12 12 12 10 10 10 13 13 13 15 15 17 17 17 14 14 15 15 14 14 16 16 15 15 16 16 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 2 8 22 11 25 26 1 8 22 14 27 28 4 6 31 32 33 5 13 3 6 4 13 6 7 3 4 5 7 5 6 5 6 11 20 21 11 20 21 11 20 21 1 2 22 1 2 22 1 2 22 12 23 24 12 23 24 12 23 24 1 25 26 1 25 26 1 25 26 4 5 4 5 4 -64.1877 54.9594 176.9842 -56.7231 -177.5842 65.703 -57.7565 179.0535 56.7011 150.0556 30.8284 -90.8138 0.7943 -179.4664 -179.8814 60.6922 -60.3405 -0.7614 179.9217 -179.4075 0.8878 0.0286 179.3461 0.7277 -179.4841 -179.9583 -0.242 -0.6285 179.5848 -179.4728 0.3324 -0.4189 179.3863 53.4348 -66.6088 175.6228 174.5207 54.4771 -63.2913 -65.6833 174.2731 56.5048 -53.2524 69.3359 -169.7681 -175.8469 -53.2586 67.6373 67.249 -170.1627 -49.2667 -55.4997 65.0518 -176.3589 64.2301 -175.2184 -56.6291 -177.3129 -56.7614 61.8279 56.6912 172.5708 -64.2643 -64.1211 51.7585 174.9234 178.4404 -65.6801 57.4849 -62.4603 118.1701 56.5481 -122.8214 177.6417 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 224.1319999999999 AuxInfo=1/0/N:17,9,11,8,12,13,14,10,16,15,7,5,4,6,3,1,2/CRV:7.3,9.3,10.3,12.2,13.2,14.2/rA:33OOON2N2N2NCCCCCCC3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s1s2s8;s9;s1s11;s2;s4s5s13;s3s4s6;s5s6s7;s3;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s7;s7;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.346527 0.000000 5.814501 5.287864 0.000000 3.854070 3.068651 2.374441 0.000000 5.035093 3.206517 4.083634 2.417236 0.000000 6.223131 4.873523 2.272938 2.454578 2.464851 0.000000 7.339860 5.448602 4.635679 4.122690 2.371770 2.364119 0.000000 2.489869 2.344811 6.744430 4.889203 5.442901 6.771368 7.521092 0.000000 2.892411 3.014863 6.046587 4.639909 5.686115 6.452852 7.583224 1.533231 0.000000 1.414222 1.446506 6.183395 4.051480 4.601792 6.143326 6.881545 1.529933 2.537004 0.000000 2.450464 3.601152 5.801267 4.573284 6.153188 6.673836 8.142635 2.523436 1.533758 2.895045 0.000000 1.451850 2.978327 5.010720 3.524841 5.259441 5.866874 7.373780 2.923087 2.502044 2.435418 1.527722 0.000000 2.774452 1.440465 4.858703 2.485947 2.458124 4.298507 4.829877 3.694871 4.268382 2.440397 4.511554 3.450975 0.000000 3.794666 2.349328 3.582550 1.371936 1.362501 2.781153 3.590224 4.562099 4.718773 3.599368 4.963675 3.948530 1.517417 0.000000 5.186080 4.261808 1.350499 1.381885 2.734184 1.371735 3.572409 6.010959 5.574236 5.340000 5.558868 4.675128 3.728427 2.327381 0.000000 6.093899 4.376408 3.521493 2.752064 1.396089 1.391456 1.371079 6.467641 6.450911 5.768430 6.878830 6.050773 3.728525 2.340891 2.314880 0.000000 5.268714 5.346976 1.463654 2.715628 4.952268 3.618317 5.940838 6.463907 5.629970 5.923073 5.041449 4.246656 5.029123 4.086422 2.396186 4.711011 0.000000 3.402311 2.449945 7.040660 5.174264 5.273229 6.745586 7.191625 1.109528 2.176595 2.163877 3.480221 3.872306 3.869983 4.644463 6.190009 6.287064 6.973106 0.000000 2.898835 3.292838 7.740682 5.884883 6.464929 7.853717 8.585203 1.107092 2.181079 2.157722 2.880538 3.454794 4.547136 5.562642 7.051420 7.539011 7.344924 1.779560 0.000000 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0.000000 2.498774 3.573585 5.897324 4.689976 6.479312 6.983242 8.541712 2.536457 1.547836 2.931196 0.000000 1.490148 2.968638 5.153591 3.700680 5.515568 6.115090 7.642802 2.934597 2.528295 2.459906 1.538480 0.000000 2.912127 1.474569 4.828188 2.467310 2.453668 4.262118 4.799522 3.761347 4.325569 2.462859 4.604964 3.568223 0.000000 3.993469 2.417173 3.576215 1.373822 1.358860 2.751662 3.554586 4.761233 4.931220 3.692729 5.181057 4.165198 1.510481 0.000000 5.364459 4.189018 1.373743 1.366884 2.724925 1.359390 3.541145 6.155100 5.745718 5.379064 5.758570 4.883435 3.693429 2.305952 0.000000 6.295663 4.544680 3.525120 2.729642 1.386984 1.370441 1.366243 6.848446 6.879136 5.932974 7.227383 6.308034 3.701816 2.311822 2.286432 0.000000 5.334570 5.050736 1.480258 2.710649 4.969836 3.651960 5.951140 6.281215 5.383963 5.785822 4.908143 4.260836 4.989294 4.083890 2.433473 4.719836 0.000000 3.427447 2.563260 7.125771 5.262344 5.747760 7.140603 7.811749 1.104492 2.202111 2.160458 3.506586 3.919150 3.964030 4.902945 6.391662 6.797259 6.805113 0.000000 2.788581 3.349295 7.748045 5.904891 6.774183 8.103916 9.001604 1.106793 2.188585 2.149921 2.826874 3.364032 4.583147 5.716586 7.157134 7.870693 7.136309 1.790248 0.000000 3.339781 2.673350 5.233196 3.969787 5.357636 5.888226 7.228109 2.173817 1.106154 2.826069 2.181727 2.798797 3.979466 4.284201 4.888174 6.027197 4.680901 2.493777 3.092098 0.000000 3.937620 3.966475 6.891462 5.683008 7.031083 7.672247 8.965747 2.187216 1.105694 3.497474 2.196502 3.495680 5.371790 5.944296 6.643050 7.784484 6.145806 2.565719 2.505366 1.785363 0.000000 2.025726 2.127663 7.011797 4.770426 5.071132 6.861021 7.390653 2.215265 3.517994 1.108331 3.896830 3.357782 2.711352 4.155958 6.107434 6.351482 6.726463 2.588993 2.459876 3.874404 4.363541 0.000000 2.781338 4.306025 6.942999 5.681077 7.384966 8.025807 9.523306 2.819807 2.188438 3.333684 1.107902 2.174641 5.324438 6.083311 6.799689 8.215546 5.898536 3.848054 2.659251 3.097868 2.515895 4.095629 0.000000 3.448692 4.337681 5.634059 4.878747 6.906115 7.027974 8.800700 3.506450 2.199364 3.936266 1.107829 2.172053 5.303271 5.615939 5.750711 7.470395 4.486955 4.365313 3.847803 2.510285 2.561125 4.950706 1.786735 0.000000 2.055961 3.937316 5.480411 4.258638 6.179767 6.633685 8.257114 3.907433 3.503479 3.351825 2.205216 1.102634 4.280288 4.828605 5.360139 6.913033 4.442505 4.941980 4.143867 3.837838 4.362741 4.078472 2.492261 2.576447 0.000000 2.120811 2.666147 4.064330 2.662236 4.676793 5.044507 6.686216 3.352249 2.821413 2.750954 2.195331 1.108031 3.093048 3.326709 3.790340 5.332747 3.273286 4.146049 4.048892 2.638649 3.840106 3.718799 3.102798 2.509661 1.807634 0.000000 2.414035 2.116448 5.005264 2.740091 3.193868 4.745563 5.474478 3.996774 4.530122 2.526089 4.452339 3.166218 1.107973 2.152167 4.020051 4.337333 4.965767 4.452265 4.647645 4.367583 5.621739 2.698227 5.056472 5.169545 3.639348 2.845828 0.000000 3.657506 2.126834 5.693492 3.376079 2.502802 4.742222 4.735344 4.253715 5.079335 2.983952 5.513120 4.545185 1.104938 2.142742 4.448406 3.883860 6.007944 4.251872 4.996653 4.777376 6.064420 2.850823 6.148265 6.287754 5.246636 4.170592 1.818423 0.000000 8.358744 6.532616 4.733083 4.682973 3.273323 2.520300 1.017286 8.798969 8.793522 7.950211 9.203441 8.334940 5.707413 4.370487 3.862421 2.063413 6.150603 8.638941 9.842238 7.868701 9.628766 8.324616 10.220641 9.364062 8.915051 7.326102 6.344428 5.719462 0.000000 7.732581 5.787331 5.537331 4.669364 2.511728 3.264187 1.016965 8.092956 8.391241 7.157929 8.922706 8.016442 4.866139 3.856707 4.345780 2.061755 6.778864 7.840997 9.075499 7.579513 9.257910 7.327349 9.854694 9.288595 8.665984 7.137459 5.587505 4.568653 1.776831 0.000000 6.295749 6.114061 2.046457 3.781102 5.952811 4.344487 6.685647 7.199692 6.169729 6.803310 5.616715 5.112114 6.088450 5.148764 3.295782 5.546081 1.099252 7.736166 8.022171 5.480418 6.824747 7.769286 6.562363 5.019738 5.180555 4.209675 6.043321 7.103250 6.746887 7.576782 0.000000 4.827795 4.468043 2.133620 2.691544 4.987427 4.003700 6.193047 5.431002 4.413583 5.147161 4.063189 3.675868 4.716679 3.989492 2.743308 4.919067 1.103115 5.929949 6.297635 3.676118 5.109068 6.165689 5.101975 3.606872 4.050335 2.719401 4.802963 5.761254 6.483827 6.951875 1.817158 0.000000 4.815730 4.925865 2.134839 2.676924 4.989194 4.009047 6.196494 6.175452 5.416245 5.495270 4.715367 3.802305 4.705429 3.985028 2.742477 4.922029 1.102816 6.822142 6.940088 4.884199 6.275550 6.359855 5.608094 4.411321 3.774769 2.903020 4.447491 5.742547 6.490055 6.956705 1.817433 1.797836 0.000000 0.7694783 0.2773988 0.2246746 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= 197 197 197 197 197 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 9045 NPrTT= 46158 LenC2= 8161 LenP2D= 26617. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 2.29D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 197 197 197 197 197 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -833.977074831379 -834.085847738398 -0.108772907019 -834.260436901067 -0.174589162669 -834.263579118506 -0.003142217440 -834.271700732286 -0.008121613779 -834.273168684520 -0.001467952234 -834.273238644287 -0.000069959768 -834.273248730432 -0.000010086144 -834.273144554679 0.000104175752 -834.273144783512 -0.000000228833 -834.273145024431 -0.000000240919 -834.273145159801 -0.000000135370 -834.273145191215 -0.000000031414 -834.273145191902 -0.000000000688 -834.273145192105 -0.000000000202 -834.273145192143 -0.000000000038 -834.273145192 16 8.308453617192e+02 -4.493195821690e+03 1.556478213043e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 402653184 MDV= 192312977 LenX= 192312977 LenY= 192271732 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.40821026e-02 -2.58835568e-02 2.67714571e-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 8 8 8 7 7 7 7 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 -0.014934635 0.002736150 -0.021844254 0.001855151 -0.002623072 0.021020559 0.002946697 0.003371146 0.001608047 0.003747618 0.008094885 0.005080592 0.006812132 -0.002853316 0.004022246 -0.005459882 -0.012164223 -0.004907030 -0.008113536 0.004798113 0.000014105 -0.010170234 -0.009693856 0.002233451 0.003878210 0.000703829 0.008317090 -0.001580196 -0.013094949 0.001487659 -0.002469433 0.007823379 0.002162889 0.002840184 0.009497263 -0.000617147 0.010658246 -0.004040098 -0.007694249 0.013998874 -0.003994568 -0.005892438 0.002543386 -0.030677984 -0.001501586 -0.007588229 0.013928658 -0.003240671 0.006909646 0.007099189 0.003222038 -0.000090223 0.001377461 -0.004230236 -0.000332138 0.001668161 -0.000837874 -0.001202489 0.000599736 -0.001852017 -0.000764728 -0.000649383 0.000291386 -0.003538615 -0.002394423 0.004125324 -0.000259589 -0.000898194 -0.001546658 0.001846958 0.001473717 0.000363460 0.002394875 0.004945713 0.004410661 0.000415170 0.004744346 0.002347764 0.002502397 -0.001211422 0.002639176 0.006845293 0.004069146 -0.002892865 0.005590939 0.006448945 0.002544308 -0.004282555 -0.007113504 -0.003651314 -0.005458292 0.005652391 -0.001717900 -0.006077149 0.001096970 0.000710603 -0.003463857 0.001279792 -0.004175116 0.030677984 0.006797056 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -834.283570683681 -834.283593439965 -0.000022756284 -834.283593401180 0.000000038784 -834.283593584960 -0.000000183780 -834.283593635313 -0.000000050353 -834.283593637926 -0.000000002613 -834.283593638098 -0.000000000172 -834.283593638139 -0.000000000041 -834.283593638129 0.000000000010 -834.283593638 9 8.305368296406e+02 -4.469356125602e+03 1.544767968152e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 402653184 MDV= 192312977 LenX= 192312977 LenY= 192271732 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.808003 -18.763310 -18.759477 -14.032031 -14.008203 -14.007876 -14.006516 -10.030146 -10.022203 -9.987779 -9.987432 -9.950555 -9.943752 -9.929521 -9.893356 -9.892361 -9.890665 -1.002934 -0.958998 -0.942720 -0.901945 -0.869140 -0.830525 -0.800218 -0.720641 -0.695107 -0.667905 -0.659620 -0.596655 -0.580383 -0.570044 -0.558498 -0.534178 -0.501045 -0.490541 -0.468458 -0.450578 -0.449274 -0.440593 -0.429969 -0.411078 -0.402834 -0.395725 -0.393149 -0.382293 -0.373603 -0.366127 -0.347372 -0.337150 -0.328144 -0.322590 -0.314892 -0.308756 -0.301096 -0.292197 -0.286887 -0.280041 -0.241909 -0.238970 -0.226485 -0.223173 -0.218147 -0.214279 -0.207817 -0.074958 -0.050652 0.038960 0.054958 0.061159 0.065213 0.078835 0.088332 0.104215 0.108137 0.112398 0.116180 0.121689 0.129182 0.138116 0.142545 0.154032 0.156721 0.165092 0.165787 0.171364 0.177520 0.179911 0.183776 0.195791 0.203203 0.205185 0.207386 0.211402 0.218398 0.219494 0.228669 0.237170 0.241361 0.252551 0.256758 0.265978 0.287302 0.292366 0.294234 0.306175 0.309921 0.313040 0.317569 0.334170 0.338972 0.349573 0.357989 0.365740 0.368999 0.375955 0.384139 0.398026 0.403453 0.412352 0.415076 0.420735 0.432448 0.442529 0.455807 0.469381 0.476116 0.487234 0.505305 0.509707 0.512448 0.543738 0.568911 0.579382 0.592580 0.603492 0.615228 0.631711 0.658872 0.696549 0.705143 0.720468 0.743297 0.765245 0.773791 0.781308 0.815730 0.839088 0.851008 0.855783 0.868649 0.880655 0.889519 0.915882 0.919834 0.946903 0.955262 0.967815 0.989849 1.005315 1.023586 1.031195 1.061941 1.070213 1.091011 1.107383 1.113696 1.124655 1.138525 1.166655 1.177601 1.186099 1.202195 1.213441 1.281642 1.308738 1.328085 1.349198 1.366215 1.391560 1.431266 1.458126 1.478589 1.688937 1.726113 1.829677 22.403889 22.431262 22.436767 22.468596 22.514176 22.543315 22.600626 22.618802 22.662927 22.669294 31.439270 31.489916 31.526393 31.551620 41.518553 41.524494 41.568812 29.115927 29.117359 29.117413 22.045635 22.045230 22.045182 22.044768 15.956547 15.957586 15.955565 15.961154 15.958340 15.956895 15.958582 15.956559 15.957836 15.958310 2.386539 2.328677 1.980338 2.614169 2.013813 2.137698 2.155312 1.467772 1.578976 1.724065 1.711224 1.817312 1.725167 1.591728 1.621995 1.552162 1.670441 1.448806 1.574921 1.529086 1.429648 1.347812 1.360000 1.341639 1.285085 1.234445 1.321279 1.341105 1.284147 1.329015 1.269443 1.390139 1.508219 1.538264 1.981978 1.611703 2.146409 1.776270 1.218400 1.418644 2.073835 2.108697 1.823709 1.934165 1.976906 2.216015 2.262354 1.933467 2.070321 2.000831 2.282926 1.430457 1.958432 1.483872 1.557436 1.341385 1.289017 1.219234 1.624258 1.340083 1.419243 1.380103 1.721184 1.900900 1.470324 1.283160 1.796784 1.424484 1.467436 1.453742 1.871682 1.834460 1.314832 1.428670 1.786996 1.344074 1.719595 1.246907 1.618774 1.699952 1.567609 1.405753 1.460738 1.706119 1.725742 1.692268 2.003205 1.611197 1.655684 1.672098 1.640358 1.865658 1.594188 1.850836 1.537350 2.070306 2.002836 2.103619 1.604991 2.109067 2.560116 1.995522 2.206125 1.830377 2.483444 2.122482 1.916964 2.605955 2.394871 2.039724 3.373990 2.121709 1.979456 3.872248 2.088009 1.869477 1.835305 1.877651 1.964524 2.233625 2.154366 2.362454 2.120907 2.385581 2.409881 2.370083 2.711812 2.698917 2.740946 2.617108 2.725619 2.842624 2.749465 2.861054 2.847054 3.025173 3.024600 2.809008 2.901642 2.583018 2.829155 2.973593 2.768585 2.891534 2.767291 2.645250 2.616966 2.696643 2.625011 2.620262 2.693195 2.826917 2.862093 3.005276 2.839995 2.739843 3.234529 3.144652 3.134400 2.893453 2.998472 3.794684 3.520666 3.309772 4.097251 5.232160 5.335488 5.191340 57.395066 57.402331 57.404192 57.411913 57.391489 57.404166 57.402762 57.389943 57.390045 57.369332 80.072699 80.076670 80.069232 80.070586 105.844590 105.844656 105.847783 8.305368296407D+02 PT3068S 2017-10-23T16:47:38.000+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 O O O N N N N 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 -0.230840 -0.271615 -0.191987 -0.125673 -0.085244 -0.066240 -0.571356 -0.434196 -0.408322 -0.005148 -0.389433 -0.330084 -0.343772 0.107827 0.060259 0.002869 -0.502983 0.226841 0.202467 0.222350 0.217855 0.211481 0.205081 0.198350 0.209093 0.245548 0.232185 0.226813 0.339504 0.337570 0.233919 0.234971 0.241912 0.00000 -14.00788 -14.00652 -10.03015 -10.02220 -9.98778 -9.98743 -9.95055 -9.94375 -9.92952 -9.89336 -9.89236 -9.89067 -1.00293 -0.95900 -0.94272 -0.90194 -0.86914 -0.83053 -0.80022 -0.72064 -0.69511 -0.66790 -0.65962 -0.59665 -0.58038 -0.57004 -0.55850 -0.53418 -0.50104 -0.49054 -0.46846 -0.45058 -0.44927 -0.44059 -0.42997 -0.41108 -0.40283 -0.39572 -0.39315 -0.38229 -0.37360 -0.36613 -0.34737 -0.33715 -0.32814 -0.32259 -0.31489 -0.30876 -0.30110 -0.29220 -0.28689 -0.28004 -0.24191 -0.23897 -0.22649 -0.22317 -0.21815 -0.21428 -0.20782 -0.07496 -0.05065 0.03896 0.05496 0.06116 0.06521 0.07883 0.08833 0.10421 0.10814 0.11240 0.11618 0.12169 0.12918 0.13812 0.14254 0.15403 0.15672 0.16509 0.16579 0.17136 0.17752 0.17991 0.18378 0.19579 0.20320 0.20518 0.20739 0.21140 0.21840 0.21949 0.22867 0.23717 0.24136 0.25255 0.25676 0.26598 0.28730 0.29237 0.29423 0.30618 0.30992 0.31304 0.31757 0.33417 0.33897 0.34957 0.35799 0.36574 0.36900 0.37595 0.38414 0.39803 0.40345 0.41235 0.41508 0.42074 0.43245 0.44253 0.45581 0.46938 0.47612 0.48723 0.50531 0.50971 0.51245 0.54374 0.56891 0.57938 0.59258 0.60349 0.61523 0.63171 0.65887 0.69655 0.70514 0.72047 0.74330 0.76525 0.77379 0.78131 0.81573 0.83909 0.85101 0.85578 0.86865 0.88065 0.88952 0.91588 0.91983 0.94690 0.95526 0.96782 0.98985 1.00532 1.02359 1.03120 1.06194 1.07021 1.09101 1.10738 1.11370 1.12465 1.13853 1.16666 1.17760 1.18610 1.20219 1.21344 1.28164 1.30874 1.32808 1.34920 1.36622 1.39156 1.43127 1.45813 1.47859 1.68894 1.72611 1.82968 22.40389 22.43126 22.43677 22.46860 22.51418 22.54331 22.60063 22.61880 22.66293 22.66929 31.43927 31.48992 31.52639 31.55162 41.51855 41.52449 41.56881 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 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0.60938 0.90112 0.89082 0.87170 0.16798 0.15466 0.07935 1.17441 0.81412 0.74247 0.63634 0.94744 0.74110 0.89363 0.15832 0.08306 0.13658 1.17434 0.81410 0.74196 0.66998 0.80191 0.97022 0.84358 0.01741 0.18385 0.10630 1.17451 0.81402 0.79040 0.32405 0.91100 0.85754 0.75007 -0.01746 0.12511 0.18219 1.17440 0.81423 0.78908 0.23875 0.89521 0.82250 0.80009 0.21314 0.00429 0.18797 1.17445 0.81427 0.78616 0.22903 0.86787 0.87511 0.78384 0.11781 0.15678 0.19253 1.17437 0.81430 0.75299 0.67309 0.79650 0.85285 0.97771 0.10469 0.15719 0.19954 0.51087 0.26939 0.51160 0.28496 0.51119 0.26306 0.51561 0.27156 0.51971 0.26997 0.51250 0.28268 0.51212 0.29197 0.51784 0.27351 0.50990 0.24419 0.50520 0.26285 0.51268 0.25638 0.48627 0.17159 0.48653 0.17331 0.51312 0.25312 0.51041 0.25361 0.51027 0.25114 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 O O O N N N N 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 -0.249411 -0.284343 -0.208260 -0.100236 -0.095402 -0.046045 -0.577539 -0.426464 -0.400080 -0.001076 -0.388685 -0.327487 -0.323651 0.088556 0.060334 0.002139 -0.503241 0.219735 0.203445 0.225745 0.212826 0.210319 0.204826 0.195913 0.208646 0.245908 0.231958 0.230935 0.342140 0.340163 0.233763 0.235977 0.238593 0.00000 -6.84300695e-03 -1.35247745e-01 1.06012585e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0174 -0.3438 0.2695 0.4371 -91.0973 -87.8985 -103.3903 -13.0024 -4.7453 0.7226 3.0314 6.2302 -9.2616 -13.0024 -4.7453 0.7226 82.1093 13.1381 0.6449 27.9746 -78.0140 17.3360 14.7404 0.4560 -4.0179 -10.8353 -3953.7915 -1321.3467 -451.2751 -191.2918 -28.6806 87.6099 -73.6126 -28.0303 -92.5480 -841.7168 -858.4678 -318.4917 -67.5058 18.8235 56.2003 0 -834.2835936 5.708E-9 4.403E-5 2.2537519,4.6320068,-6.8857588,-9.6669794,-3.5279952,0.5372524 C01 [X(C10H16N4O3)] -0.006843 -0.1352477 0.1060126 @ 0.000028453 -0.000122136 0.000110170 0.000068559 -0.000005940 0.000131697 -0.000023096 0.000034327 0.000007035 -0.000008289 0.000009428 -0.000042542 0.000030296 -0.000001898 -0.000040909 0.000002167 0.000035558 -0.000013237 -0.000019299 0.000008987 0.000014616 0.000081592 -0.000008581 -0.000013101 -0.000010710 -0.000005809 0.000007821 -0.000197799 0.000131937 -0.000136958 0.000031213 -0.000020953 -0.000032284 -0.000013945 0.000055929 0.000014234 0.000070010 -0.000020782 -0.000101730 -0.000005252 0.000026982 0.000107194 0.000024358 -0.000088007 -0.000005778 -0.000017089 -0.000055385 -0.000003654 0.000016170 -0.000003920 -0.000023915 -0.000018799 -0.000001003 -0.000003616 -0.000025842 -0.000001543 0.000011085 0.000003749 0.000007003 0.000010479 0.000011063 0.000003744 -0.000001717 0.000010383 -0.000017308 0.000015210 -0.000003293 0.000004312 0.000013200 -0.000002708 0.000007920 -0.000005151 -0.000013497 0.000000085 0.000001311 -0.000007759 -0.000020137 -0.000002647 0.000003936 -0.000000181 -0.000002465 0.000000621 0.000008502 0.000016727 -0.000001907 0.000003337 -0.000012424 0.000003052 0.000003152 -0.000014701 -0.000015355 0.000014937 -0.000008168 0.000003000 0.000012826 -0.000003793 -0.000003984 0.000004617 0.000008012 224.1319999999999 AuxInfo=1/0/N:17,9,11,8,12,13,14,10,16,15,7,5,4,6,3,1,2/CRV:7.3,9.3,10.3,12.2,13.2,14.2/rA:33OOON2N2N2NCCCCCCC3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s1s2s8;s9;s1s11;s2;s4s5s13;s3s4s6;s5s6s7;s3;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s7;s7;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000190160 EM64L-G09RevD.01 23-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C10H16N4O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.1319999999999 0 1 AuxInfo=1/0/N:17,9,11,8,12,13,14,10,16,15,7,5,4,6,3,1,2/CRV:7.3,9.3,10.3,12.2,13.2,14.2/rA:33OOON2N2N2NCCCCCCC3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s1s2s8;s9;s1s11;s2;s4s5s13;s3s4s6;s5s6s7;s3;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s7;s7;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23661.inp" -scrdir="/scratch/" chk=000190160-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 000190160 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 16 16 16 14 14 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000502 0.000091 0.093289 0.030102 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.069135e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1259.7677490025 202 472 202 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 33 33 33 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 0 224.1319999999999 AuxInfo=1/0/N:17,9,11,8,12,13,14,10,16,15,7,5,4,6,3,1,2/CRV:7.3,9.3,10.3,12.2,13.2,14.2/rA:33OOON2N2N2NCCCCCCC3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s1s2s8;s9;s1s11;s2;s4s5s13;s3s4s6;s5s6s7;s3;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s7;s7;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.426230 0.000000 5.955149 5.132723 0.000000 4.025510 2.941660 2.361620 0.000000 5.245012 3.428154 4.098256 2.424028 0.000000 6.419565 4.926238 2.298183 2.434730 2.450708 0.000000 7.541478 5.675041 4.639197 4.095799 2.346077 2.341849 0.000000 2.496329 2.398032 6.784701 4.942628 5.803820 7.066255 7.981120 0.000000 2.935956 2.973502 6.086727 4.693561 6.076606 6.800308 8.098294 1.546469 0.000000 1.460076 1.469131 6.165663 4.051641 4.776533 6.256664 7.079575 1.536674 2.539871 0.000000 2.498774 3.573584 5.897324 4.689976 6.479312 6.983241 8.541712 2.536456 1.547835 2.931196 0.000000 1.490148 2.968638 5.153591 3.700680 5.515568 6.115090 7.642802 2.934596 2.528294 2.459906 1.538480 0.000000 2.912126 1.474569 4.828189 2.467310 2.453669 4.262118 4.799522 3.761346 4.325569 2.462858 4.604964 3.568223 0.000000 3.993469 2.417173 3.576215 1.373821 1.358860 2.751662 3.554586 4.761233 4.931220 3.692728 5.181057 4.165198 1.510482 0.000000 5.364459 4.189019 1.373744 1.366885 2.724925 1.359389 3.541144 6.155100 5.745719 5.379064 5.758570 4.883436 3.693430 2.305951 0.000000 6.295664 4.544681 3.525120 2.729643 1.386985 1.370442 1.366243 6.848446 6.879137 5.932974 7.227384 6.308035 3.701817 2.311823 2.286432 0.000000 5.334571 5.050735 1.480258 2.710649 4.969835 3.651960 5.951140 6.281214 5.383962 5.785822 4.908142 4.260836 4.989294 4.083889 2.433473 4.719836 0.000000 3.427447 2.563260 7.125771 5.262344 5.747760 7.140603 7.811750 1.104492 2.202112 2.160459 3.506586 3.919151 3.964029 4.902946 6.391663 6.797260 6.805114 0.000000 2.788581 3.349295 7.748045 5.904891 6.774183 8.103916 9.001604 1.106793 2.188585 2.149922 2.826874 3.364033 4.583147 5.716587 7.157135 7.870693 7.136309 1.790247 0.000000 3.339781 2.673350 5.233197 3.969787 5.357636 5.888226 7.228109 2.173817 1.106154 2.826070 2.181727 2.798798 3.979466 4.284201 4.888175 6.027197 4.680901 2.493778 3.092098 0.000000 3.937619 3.966475 6.891462 5.683008 7.031083 7.672247 8.965747 2.187217 1.105694 3.497474 2.196501 3.495680 5.371790 5.944296 6.643051 7.784485 6.145806 2.565720 2.505366 1.785363 0.000000 2.025726 2.127663 7.011797 4.770425 5.071132 6.861021 7.390653 2.215265 3.517994 1.108331 3.896830 3.357782 2.711351 4.155958 6.107434 6.351482 6.726463 2.588993 2.459877 3.874404 4.363542 0.000000 2.781338 4.306025 6.943000 5.681077 7.384965 8.025807 9.523306 2.819806 2.188437 3.333685 1.107902 2.174641 5.324437 6.083311 6.799690 8.215546 5.898536 3.848053 2.659251 3.097868 2.515894 4.095629 0.000000 3.448692 4.337681 5.634058 4.878747 6.906115 7.027973 8.800699 3.506450 2.199364 3.936267 1.107829 2.172053 5.303271 5.615938 5.750711 7.470395 4.486954 4.365313 3.847804 2.510286 2.561125 4.950707 1.786736 0.000000 2.055962 3.937316 5.480411 4.258637 6.179767 6.633684 8.257113 3.907433 3.503479 3.351825 2.205217 1.102634 4.280288 4.828604 5.360139 6.913033 4.442505 4.941981 4.143867 3.837838 4.362741 4.078473 2.492261 2.576447 0.000000 2.120811 2.666146 4.064330 2.662236 4.676793 5.044507 6.686217 3.352248 2.821413 2.750954 2.195331 1.108031 3.093049 3.326708 3.790341 5.332747 3.273286 4.146049 4.048892 2.638649 3.840105 3.718799 3.102798 2.509660 1.807634 0.000000 2.414036 2.116448 5.005265 2.740091 3.193868 4.745563 5.474478 3.996773 4.530123 2.526089 4.452339 3.166218 1.107973 2.152167 4.020051 4.337333 4.965767 4.452265 4.647645 4.367584 5.621739 2.698227 5.056473 5.169545 3.639349 2.845829 0.000000 3.657506 2.126834 5.693492 3.376078 2.502801 4.742222 4.735344 4.253714 5.079335 2.983952 5.513119 4.545185 1.104937 2.142742 4.448406 3.883860 6.007943 4.251871 4.996653 4.777376 6.064419 2.850823 6.148264 6.287754 5.246636 4.170592 1.818422 0.000000 8.358744 6.532617 4.733083 4.682974 3.273324 2.520300 1.017286 8.798969 8.793522 7.950211 9.203441 8.334940 5.707414 4.370487 3.862420 2.063413 6.150602 8.638941 9.842238 7.868702 9.628766 8.324616 10.220641 9.364062 8.915050 7.326102 6.344428 5.719462 0.000000 7.732581 5.787331 5.537331 4.669364 2.511728 3.264187 1.016966 8.092955 8.391241 7.157928 8.922706 8.016441 4.866139 3.856707 4.345779 2.061755 6.778864 7.840997 9.075499 7.579513 9.257910 7.327349 9.854694 9.288595 8.665984 7.137459 5.587504 4.568653 1.776832 0.000000 6.295750 6.114061 2.046457 3.781103 5.952811 4.344487 6.685647 7.199692 6.169729 6.803311 5.616716 5.112115 6.088451 5.148764 3.295783 5.546082 1.099253 7.736166 8.022172 5.480419 6.824748 7.769286 6.562363 5.019738 5.180554 4.209676 6.043322 7.103250 6.746886 7.576783 0.000000 4.827795 4.468043 2.133620 2.691544 4.987427 4.003699 6.193047 5.431002 4.413582 5.147161 4.063189 3.675868 4.716679 3.989492 2.743308 4.919068 1.103116 5.929950 6.297635 3.676118 5.109068 6.165689 5.101975 3.606871 4.050335 2.719402 4.802964 5.761253 6.483826 6.951874 1.817159 0.000000 4.815730 4.925865 2.134839 2.676925 4.989195 4.009047 6.196495 6.175452 5.416245 5.495270 4.715367 3.802305 4.705430 3.985027 2.742478 4.922030 1.102816 6.822143 6.940088 4.884200 6.275550 6.359855 5.608094 4.411321 3.774768 2.903021 4.447492 5.742546 6.490056 6.956705 1.817434 1.797837 0.000000 C10H16N4O3 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 0 224.1319999999999 AuxInfo=1/0/N:17,9,11,8,12,13,14,10,16,15,7,5,4,6,3,1,2/CRV:7.3,9.3,10.3,12.2,13.2,14.2/rA:33OOON2N2N2NCCCCCCC3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s1s2s8;s9;s1s11;s2;s4s5s13;s3s4s6;s5s6s7;s3;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s7;s7;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7694784 0.2773988 0.2246746 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= 9045 NPrTT= 46158 LenC2= 8161 LenP2D= 26617. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 2.29D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 197 197 197 197 197 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -833.995198454783 -834.101401776993 -0.106203322210 -834.272409541321 -0.171007764327 -834.276728093925 -0.004318552604 -834.282756793874 -0.006028699950 -834.283598924522 -0.000842130647 -834.283673060965 -0.000074136443 -834.283678903036 -0.000005842071 -834.283575609426 0.000103293610 -834.283575368041 0.000000241385 -834.283575890864 -0.000000522823 -834.283575940577 -0.000000049713 -834.283575958553 -0.000000017977 -834.283575959423 -0.000000000870 -834.283575959493 -0.000000000070 -834.283575959528 -0.000000000035 -834.283575960 16 8.305368354467e+02 -4.469356232753e+03 1.544768072344e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523156. IVT= 143788 IEndB= 143788 NGot= 402653184 MDV= 192312641 LenX= 192312641 LenY= 192271396 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= 20503 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214389125. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 8.83D-15 1.00D-09 XBig12= 2.54D+02 7.85D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 8.83D-15 1.00D-09 XBig12= 1.16D+02 2.39D+00. 99 vectors produced by pass 2 Test12= 8.83D-15 1.00D-09 XBig12= 4.64D-01 6.88D-02. 99 vectors produced by pass 3 Test12= 8.83D-15 1.00D-09 XBig12= 3.41D-04 1.65D-03. 61 vectors produced by pass 4 Test12= 8.83D-15 1.00D-09 XBig12= 3.45D-08 1.95D-05. 9 vectors produced by pass 5 Test12= 8.83D-15 1.00D-09 XBig12= 4.55D-12 1.94D-07. 2 vectors produced by pass 6 Test12= 8.83D-15 1.00D-09 XBig12= 8.34D-16 2.14D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 468 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 184.101 -15.916 161.871 7.889 -0.842 98.141 295.260 -30.815 298.621 29.774 0.013 165.026 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2065.500S 2017-10-23T16:57:12.000+02:00 -18.80800 -18.76330 -18.75947 -14.03203 -14.00820 -14.00788 -14.00653 -10.03015 -10.02220 -9.98777 -9.98743 -9.95055 -9.94375 -9.92952 -9.89335 -9.89236 -9.89067 -1.00293 -0.95899 -0.94272 -0.90194 -0.86914 -0.83053 -0.80022 -0.72064 -0.69510 -0.66791 -0.65962 -0.59666 -0.58038 -0.57004 -0.55850 -0.53418 -0.50104 -0.49054 -0.46846 -0.45058 -0.44927 -0.44059 -0.42997 -0.41108 -0.40283 -0.39572 -0.39315 -0.38229 -0.37360 -0.36613 -0.34736 -0.33715 -0.32814 -0.32259 -0.31489 -0.30875 -0.30109 -0.29219 -0.28689 -0.28004 -0.24191 -0.23897 -0.22649 -0.22318 -0.21815 -0.21427 -0.20781 -0.07496 -0.05066 0.03897 0.05496 0.06116 0.06522 0.07884 0.08834 0.10421 0.10814 0.11240 0.11618 0.12169 0.12918 0.13813 0.14255 0.15403 0.15673 0.16510 0.16579 0.17138 0.17754 0.17992 0.18378 0.19580 0.20322 0.20520 0.20739 0.21140 0.21841 0.21951 0.22867 0.23718 0.24138 0.25258 0.25677 0.26598 0.28731 0.29237 0.29422 0.30617 0.30993 0.31305 0.31757 0.33417 0.33899 0.34958 0.35800 0.36576 0.36901 0.37595 0.38416 0.39801 0.40347 0.41236 0.41506 0.42076 0.43245 0.44255 0.45582 0.46940 0.47612 0.48723 0.50530 0.50974 0.51241 0.54374 0.56892 0.57936 0.59259 0.60349 0.61521 0.63171 0.65887 0.69653 0.70512 0.72048 0.74329 0.76523 0.77377 0.78131 0.81573 0.83907 0.85099 0.85579 0.86865 0.88066 0.88951 0.91588 0.91983 0.94689 0.95527 0.96783 0.98985 1.00533 1.02359 1.03120 1.06194 1.07021 1.09101 1.10738 1.11369 1.12464 1.13853 1.16666 1.17761 1.18608 1.20220 1.21343 1.28166 1.30873 1.32806 1.34919 1.36623 1.39161 1.43125 1.45812 1.47854 1.68893 1.72613 1.82969 22.40389 22.43127 22.43677 22.46860 22.51418 22.54332 22.60063 22.61880 22.66293 22.66929 31.43927 31.48991 31.52639 31.55161 41.51856 41.52450 41.56882 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 O O O N N N N 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 -0.249510 -0.284344 -0.208295 -0.100367 -0.095472 -0.046070 -0.577537 -0.426183 -0.400508 -0.001029 -0.388552 -0.327337 -0.323646 0.088671 0.060414 0.002182 -0.503245 0.219700 0.203398 0.225827 0.212885 0.210296 0.204795 0.195907 0.208619 0.245886 0.231962 0.230928 0.342134 0.340167 0.233758 0.235986 0.238579 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 N N N N C C C C C C C C C C -0.249510 -0.284344 -0.208295 -0.100367 -0.095472 -0.046070 0.104764 -0.003085 0.038205 0.209266 0.012150 0.127168 0.139244 0.088671 0.060414 0.002182 0.205078 0.00000 7.30321375e-03 -1.16068178e-01 1.26781778e-01 1.84100800e+02 -1.59162880e+01 1.61871030e+02 7.88874042e+00 -8.41961816e-01 9.81409806e+01 -9.7499 -5.0633 -0.0006 -0.0005 -0.0004 6.4267 15.6455 35.3912 48.4333 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.4089 35.3165 48.4084 102.4003 104.4874 136.8809 145.3892 176.0090 189.9163 203.7335 223.1385 228.0557 252.8111 293.9396 314.2979 369.5347 400.2187 414.9712 491.4526 505.0331 519.8895 525.1641 555.2573 562.5049 597.4676 621.0575 655.1672 711.2266 719.5649 766.5415 794.8722 812.0550 847.8129 860.0887 875.3449 894.1464 907.5668 936.4291 958.3019 974.4458 985.7464 1007.6502 1021.0744 1051.2055 1058.3474 1105.5155 1106.8193 1113.2935 1121.1233 1152.6025 1175.7097 1183.2566 1194.0894 1253.6881 1255.5458 1272.1272 1294.5790 1326.1470 1329.9368 1341.8061 1343.1812 1350.2509 1355.1045 1371.6224 1385.4742 1431.7341 1446.7976 1450.9776 1456.4617 1457.9079 1460.9897 1465.4522 1466.7188 1480.9090 1485.6786 1528.6852 1618.0578 2978.9877 2984.1257 2989.4511 2992.7032 2997.8525 3001.4494 3009.7896 3038.5739 3057.9039 3058.5041 3072.8876 3081.7176 3103.9682 3144.3525 3551.1465 3710.3742 4.2415 4.6480 4.0852 4.1376 3.5801 3.7489 1.1844 3.7789 5.9122 3.0739 5.1639 4.0310 3.7597 2.5408 2.1391 2.4943 3.1006 3.9444 3.5680 3.3991 2.2940 1.4795 6.9047 1.0550 5.0902 4.7952 3.3733 7.9004 6.6453 4.2067 2.4318 5.1749 2.8140 2.3416 2.5066 8.5400 5.3782 1.7525 4.7977 3.3787 3.0489 2.4473 2.6767 1.9126 3.0510 2.1543 2.3834 1.2538 2.0626 1.5733 1.3497 1.4356 1.3989 2.3909 1.4259 1.2218 1.2555 1.3501 3.7630 1.4484 1.5329 1.5515 1.4187 1.2787 2.6929 1.6384 1.0912 1.0518 1.0909 1.1123 1.0803 2.2240 1.3486 1.1306 3.1351 3.0744 1.8475 1.0594 1.0587 1.0653 1.0738 1.0613 1.0296 1.0719 1.0997 1.1048 1.1021 1.1027 1.1037 1.1045 1.1046 1.0444 1.1059 0.0006 0.0034 0.0056 0.0256 0.0230 0.0414 0.0148 0.0690 0.1256 0.0752 0.1515 0.1235 0.1416 0.1293 0.1245 0.2007 0.2926 0.4002 0.5077 0.5108 0.3653 0.2404 1.2543 0.1967 1.0706 1.0897 0.8531 2.3546 2.0273 1.4563 0.9052 2.0106 1.1917 1.0206 1.1316 4.0228 2.6100 0.9054 2.5959 1.8902 1.7455 1.4640 1.6442 1.2452 2.0135 1.5513 1.7203 0.9156 1.5275 1.2315 1.0992 1.1843 1.1752 2.2141 1.3244 1.1650 1.2398 1.3989 3.9215 1.5364 1.6294 1.6666 1.5349 1.4174 3.0456 1.9788 1.3457 1.3046 1.3634 1.3930 1.3585 2.8141 1.7093 1.4608 4.0771 4.2329 2.8499 5.5394 5.5549 5.6091 5.6663 5.6197 5.4649 5.7210 5.9822 6.0867 6.0744 6.1345 6.1759 6.2698 6.4346 7.7601 8.9701 0.1063 0.3092 0.3141 5.5968 7.4440 3.8777 0.0961 5.5970 5.4775 3.3675 1.2831 6.9093 6.9434 11.8823 1.2141 0.4143 3.5190 13.9994 8.2970 4.1455 53.7768 243.2214 5.0839 5.9809 6.9364 8.6843 8.9828 2.5831 6.6437 17.5735 38.5654 18.1425 18.8945 34.8265 52.0239 3.5686 2.6630 11.3133 35.6998 138.2036 5.3657 19.9303 50.9495 16.4989 13.3775 25.4590 26.4253 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