Gaussian 09 GINC-KIMIK2070 CBGUSER 000275184 EM64L-G09RevD.01 26-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 240.17269999999985 0 1 AuxInfo=1/0/N:19,13,14,17,18,15,11,12,7,16,10,6,9,8,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.2,18.1/rA:33OO1NN2CC3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s2s3s5;s3s6;s4s7;s6;s9;s11;s12s13;s10;s4;s15;s16s17;s16;s7;s7;s3;s11;s12;s1;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25523.inp" -scrdir="/scratch/" chk=000275184.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 000275184 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 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 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 1 1 2 3 3 3 4 4 5 5 5 6 6 7 7 7 9 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 19 19 5 25 8 8 9 22 10 16 6 7 8 9 11 10 20 21 12 15 13 23 14 24 14 26 27 17 28 18 19 18 29 30 31 32 33 1.4254 0.9871 1.2042 1.419 1.4228 1.0087 1.3642 1.3621 1.5117 1.5336 1.5794 1.4309 1.3802 1.504 1.1117 1.116 1.3891 1.406 1.4101 1.0891 1.4072 1.0845 1.3937 1.0877 1.0908 1.3989 1.0854 1.4122 1.4927 1.3938 1.0905 1.0858 1.099 1.1035 1.099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 8 8 9 10 1 1 1 6 6 7 5 5 9 5 5 5 10 10 20 2 2 3 3 3 6 4 4 7 6 6 13 9 9 14 11 11 14 12 12 13 10 10 17 4 4 18 15 15 18 16 16 17 16 16 16 31 31 32 1 3 3 3 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 25 9 22 22 16 6 7 8 7 8 8 9 11 11 10 20 21 20 21 21 3 5 5 6 12 12 7 15 15 13 23 23 14 24 24 14 26 26 13 27 27 17 28 28 18 19 19 18 29 29 17 30 30 31 32 33 32 33 33 110.6244 111.0339 124.6938 124.0641 118.7323 107.5404 109.4239 108.939 115.997 102.8635 111.7156 109.2248 130.6289 120.1457 113.4685 108.1226 109.4064 110.9471 108.8758 105.7269 124.5559 128.3029 107.0375 109.8043 128.5276 121.6589 116.3115 122.2937 121.3862 118.5479 120.8344 120.617 117.2369 121.9147 120.8474 120.8436 119.206 119.9501 121.5582 118.7444 119.6971 118.4652 120.9038 120.6303 121.877 116.9677 121.1551 119.8847 119.9417 120.1736 118.7468 120.2933 120.9598 111.2412 111.8716 111.4286 107.2049 107.8266 107.0311 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 25 9 9 22 22 8 8 22 22 16 16 10 10 1 1 7 7 8 8 1 1 1 6 6 6 8 8 8 1 1 6 6 7 7 5 5 11 11 5 5 9 9 5 5 20 20 21 21 3 3 6 6 4 4 7 7 6 6 23 23 9 9 24 24 11 11 26 26 10 10 28 28 4 4 19 19 4 4 4 18 18 18 15 15 29 29 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 5 5 5 8 8 8 8 9 9 9 9 10 10 16 16 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 10 10 12 12 12 12 15 15 15 15 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 18 18 18 18 6 7 8 2 5 2 5 6 12 6 12 7 15 18 19 9 11 9 11 9 11 10 20 21 10 20 21 10 20 21 2 3 2 3 2 3 3 12 3 12 13 23 13 23 4 15 4 15 4 15 14 24 14 24 17 28 17 28 14 26 14 26 13 27 13 27 12 27 12 27 18 29 18 29 17 30 17 30 31 32 33 31 32 33 16 30 16 30 -164.6356 68.5735 -53.8234 -176.6197 -0.0601 8.4527 -174.9878 1.2483 -179.8556 176.2141 -4.8898 178.9548 0.004 -0.0609 -179.9541 116.7107 -63.0162 -120.4577 59.8154 1.7921 -177.9347 165.058 41.541 -73.147 43.2209 -80.296 165.016 -74.2199 162.2632 47.5752 61.4382 -114.9509 175.3412 -1.0479 -59.5662 124.0447 -1.9467 179.0679 177.8136 -1.1719 -179.4416 0.8717 0.8567 -178.8301 60.873 -120.1659 -177.169 1.792 -61.2174 117.7437 -178.0772 1.5484 0.7026 -179.6718 -0.0081 -179.7094 -178.9064 1.3923 -0.1423 -179.9521 179.5451 -0.2646 0.0276 179.8449 -179.6023 0.215 -0.3131 179.8713 179.4952 -0.3203 0.0686 -179.9081 179.7707 -0.206 0.1206 -179.944 -179.9906 -0.0552 -115.8157 4.0518 123.8266 64.2903 -175.8422 -56.0674 -0.1223 179.9427 179.8543 -0.0806 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 198 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= 10153 NPrTT= 52444 LenC2= 9412 LenP2D= 31340. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 6.03D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00056 0.00119 0.00575 0.00695 0.00937 0.01036 0.01430 0.01599 0.01713 0.01814 0.01905 0.01994 0.02035 0.02078 0.02083 0.02104 0.02132 0.02141 0.02144 0.02171 0.02193 0.02207 0.02954 0.03181 0.04091 0.05079 0.05516 0.05997 0.06457 0.07028 0.09585 0.10037 0.12740 0.14362 0.14968 0.15595 0.15771 0.15920 0.15996 0.15997 0.16001 0.16004 0.16038 0.16138 0.16392 0.17420 0.19296 0.20881 0.22000 0.22023 0.22681 0.23213 0.23559 0.24264 0.24514 0.25194 0.25265 0.25794 0.26923 0.29941 0.30749 0.31950 0.32332 0.33054 0.33253 0.33361 0.33796 0.33974 0.34738 0.34794 0.34957 0.35122 0.35322 0.35380 0.35656 0.36194 0.37833 0.39520 0.40702 0.41456 0.42156 0.43160 0.43687 0.44163 0.45280 0.45912 0.46572 0.46885 0.49374 0.49706 0.50344 0.54374 0.86526 RFO step: Lambda=-3.01284911D-08. 1 2 3 0.00119298 0.00000253 0.00000000 0.00000245 0.00000017 0.00000017 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 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 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 2.80917 1.88304 2.37947 2.63072 2.67909 1.92623 2.58055 2.58850 2.86510 2.91868 2.95553 2.68563 2.64480 2.86736 2.08915 2.09968 2.65466 2.67834 2.68509 2.06973 2.68158 2.06992 2.67273 2.06928 2.07098 2.66563 2.06932 2.67925 2.85995 2.67079 2.06994 2.06818 2.08894 2.08778 2.08386 1.86462 1.95150 2.14491 2.18547 2.08277 1.89750 1.88495 1.85943 2.04486 1.79276 1.97478 1.89955 2.28627 2.09729 2.02388 1.87855 1.86339 1.92600 1.89840 1.86670 2.22354 2.18331 1.87088 1.90780 2.24766 2.12771 2.04057 2.13058 2.11153 2.07534 2.10535 2.10245 2.05046 2.12629 2.10642 2.09988 2.09341 2.08990 2.11568 2.08040 2.08710 2.07306 2.09726 2.11286 2.12226 2.02948 2.13144 2.07980 2.10202 2.10136 2.07786 2.09419 2.11113 1.92226 1.92498 1.95035 1.86797 1.89711 1.89902 -2.74111 1.30648 -0.82011 -3.09689 -0.06366 0.09709 3.13032 0.04072 -3.10560 3.12847 -0.01785 3.10607 -0.00143 -0.00619 3.13166 1.92865 -1.19959 -2.21263 0.94232 -0.03690 3.11805 3.03690 0.87096 -1.12812 0.88855 -1.27739 3.00671 -1.19254 2.92471 0.92562 1.10291 -1.93348 3.09638 0.06000 -0.96569 2.28110 0.00162 -3.13563 3.13156 -0.00569 3.12986 -0.00121 0.00289 -3.12819 0.51289 -2.66240 2.65404 -0.52125 -1.58647 1.52143 -3.13176 0.00398 0.00458 3.14032 0.00767 -3.13454 -3.09846 0.04251 0.00072 -3.13717 3.13181 -0.00608 -0.00088 3.13826 -3.13669 0.00245 -0.00174 -3.14087 3.13615 -0.00298 -0.00625 3.13939 3.13597 -0.00157 0.00737 -3.13833 -3.13026 0.00722 -1.04673 1.01122 3.12598 2.09110 -2.13413 -0.01937 -0.00093 -3.13837 3.13662 -0.00083 -0.00005 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00004 0.00005 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00003 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 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 0.00002 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 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 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00002 0.00003 -0.00001 -0.00013 0.00012 0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00003 0.00000 0.00000 -0.00001 0.00009 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00007 0.00000 -0.00009 -0.00004 0.00006 0.00000 0.00000 -0.00004 0.00006 0.00000 0.00005 0.00000 0.00003 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00006 0.00001 0.00004 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00006 0.00001 -0.00007 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00003 -0.00010 0.00013 0.00001 0.00003 -0.00004 0.00001 0.00001 -0.00002 -0.00013 0.00008 0.00006 0.00002 0.00014 -0.00017 -0.00005 0.00002 -0.00004 0.00016 0.00011 -0.00010 -0.00014 -0.00010 -0.00002 0.00017 0.00024 -0.00003 0.00000 0.00011 0.00033 0.00004 0.00002 0.00000 -0.00002 0.00003 0.00001 0.00041 0.00043 0.00043 0.00045 0.00048 0.00047 0.00045 0.00047 0.00047 -0.00014 -0.00009 -0.00013 -0.00008 -0.00017 -0.00012 0.00004 -0.00003 0.00005 -0.00001 0.00006 0.00002 0.00003 0.00000 -0.00058 -0.00062 -0.00060 -0.00063 -0.00062 -0.00066 -0.00009 -0.00007 -0.00001 0.00001 -0.00007 -0.00008 -0.00004 -0.00004 -0.00003 -0.00002 0.00000 0.00001 0.00000 0.00003 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00003 0.00006 0.00003 0.00007 -0.00015 -0.00008 -0.00038 -0.00030 0.00382 0.00382 0.00369 0.00404 0.00403 0.00390 0.00008 0.00000 0.00004 -0.00003 -0.00010 -0.00001 0.00002 -0.00005 0.00001 0.00000 -0.00004 0.00007 -0.00001 0.00005 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00004 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00005 0.00000 -0.00006 0.00004 0.00004 -0.00001 0.00000 -0.00006 -0.00002 0.00003 -0.00004 -0.00003 0.00000 0.00002 -0.00003 0.00007 -0.00001 0.00008 -0.00005 -0.00001 -0.00005 -0.00001 0.00001 0.00000 0.00004 -0.00007 -0.00003 0.00001 0.00001 0.00004 0.00001 -0.00003 0.00003 0.00001 -0.00001 0.00000 0.00008 0.00004 -0.00011 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 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-0.00001 -0.00003 0.00000 -0.00003 -0.00002 0.00007 -0.00002 0.00007 -0.00060 -0.00033 -0.00067 -0.00040 -0.00064 -0.00037 0.00002 -0.00004 0.00005 -0.00001 -0.00012 -0.00005 -0.00040 -0.00034 0.00005 0.00003 -0.00004 -0.00006 -0.00002 -0.00002 0.00004 0.00005 -0.00003 -0.00003 -0.00001 -0.00002 0.00011 0.00013 0.00004 0.00006 -0.00016 -0.00022 -0.00047 -0.00053 0.00438 0.00462 0.00415 0.00468 0.00492 0.00445 0.00002 0.00009 0.00000 0.00007 2.80903 1.88304 2.37949 2.63069 2.67912 1.92622 2.58038 2.58869 2.86510 2.91875 2.95549 2.68564 2.64480 2.86740 2.08916 2.09966 2.65465 2.67848 2.68507 2.06973 2.68157 2.06991 2.67272 2.06928 2.07098 2.66551 2.06931 2.67910 2.85995 2.67089 2.06993 2.06818 2.08884 2.08782 2.08389 1.86463 1.95147 2.14494 2.18546 2.08275 1.89757 1.88493 1.85953 2.04475 1.79276 1.97476 1.89955 2.28628 2.09728 2.02392 1.87848 1.86340 1.92599 1.89841 1.86673 2.22355 2.18328 1.87091 1.90780 2.24766 2.12772 2.04071 2.13063 2.11134 2.07534 2.10532 2.10247 2.05045 2.12628 2.10643 2.09988 2.09342 2.08988 2.11568 2.08042 2.08709 2.07303 2.09722 2.11294 2.12222 2.02935 2.13161 2.07980 2.10210 2.10128 2.07790 2.09420 2.11107 1.92232 1.92502 1.95025 1.86811 1.89731 1.89869 -2.74109 1.30660 -0.82002 -3.09704 -0.06372 0.09707 3.13038 0.04077 -3.10553 3.12839 -0.01791 3.10633 -0.00144 -0.00604 3.13210 1.92875 -1.19949 -2.21257 0.94237 -0.03692 3.11802 3.03685 0.87095 -1.12814 0.88851 -1.27740 3.00670 -1.19249 2.92479 0.92571 1.10294 -1.93353 3.09653 0.06005 -0.96569 2.28102 0.00161 -3.13566 3.13156 -0.00572 3.12985 -0.00114 0.00286 -3.12812 0.51229 -2.66273 2.65338 -0.52164 -1.58711 1.52106 -3.13174 0.00395 0.00463 3.14031 0.00755 -3.13459 -3.09887 0.04217 0.00077 -3.13714 3.13177 -0.00614 -0.00090 3.13825 -3.13666 0.00249 -0.00177 -3.14091 3.13615 -0.00300 -0.00614 3.13952 3.13601 -0.00151 0.00721 -3.13855 -3.13073 0.00669 -1.04235 1.01584 3.13014 2.09577 -2.12922 -0.01492 -0.00090 -3.13828 3.13662 -0.00076 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000009 0.007879 0.001193 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.723160e-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 1 1 2 3 3 3 4 4 5 5 5 6 6 7 7 7 9 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 19 19 5 25 8 8 9 22 10 16 6 7 8 9 11 10 20 21 12 15 13 23 14 24 14 26 27 17 28 18 19 18 29 30 31 32 33 1.4865 0.9965 1.2592 1.3921 1.4177 1.0193 1.3656 1.3698 1.5161 1.5445 1.564 1.4212 1.3996 1.5173 1.1055 1.1111 1.4048 1.4173 1.4209 1.0953 1.419 1.0954 1.4143 1.095 1.0959 1.4106 1.095 1.4178 1.5134 1.4133 1.0954 1.0944 1.1054 1.1048 1.1027 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 8 8 9 10 1 1 1 6 6 7 5 5 9 5 5 5 10 10 20 2 2 3 3 3 6 4 4 7 6 6 13 9 9 14 11 11 14 12 12 13 10 10 17 4 4 18 15 15 18 16 16 17 16 16 16 31 31 32 1 3 3 3 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 25 9 22 22 16 6 7 8 7 8 8 9 11 11 10 20 21 20 21 21 3 5 5 6 12 12 7 15 15 13 23 23 14 24 24 14 26 26 13 27 27 17 28 28 18 19 19 18 29 29 17 30 30 31 32 33 32 33 33 106.8351 111.8126 122.8943 125.2181 119.3336 108.719 107.9995 106.5378 117.1618 102.7176 113.1464 108.8365 130.9935 120.1658 115.9597 107.6328 106.7646 110.3516 108.7705 106.9542 127.3997 125.0944 107.1936 109.3088 128.7816 121.9091 116.9159 122.0733 120.9815 118.9083 120.6276 120.4612 117.4828 121.8273 120.689 120.314 119.9434 119.7422 121.2193 119.1984 119.5822 118.7778 120.164 121.0582 121.5965 116.2808 122.1223 119.1639 120.4368 120.3989 119.0525 119.988 120.959 110.1376 110.2931 111.7468 107.0267 108.6964 108.8059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 25 25 25 9 9 22 22 8 8 22 22 16 16 10 10 1 1 7 7 8 8 1 1 1 6 6 6 8 8 8 1 1 6 6 7 7 5 5 11 11 5 5 9 9 5 5 20 20 21 21 3 3 6 6 4 4 7 7 6 6 23 23 9 9 24 24 11 11 26 26 10 10 28 28 4 4 19 19 4 4 4 18 18 18 15 15 29 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 5 5 5 8 8 8 8 9 9 9 9 10 10 16 16 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 10 10 12 12 12 12 15 15 15 15 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 18 18 18 6 7 8 2 5 2 5 6 12 6 12 7 15 18 19 9 11 9 11 9 11 10 20 21 10 20 21 10 20 21 2 3 2 3 2 3 3 12 3 12 13 23 13 23 4 15 4 15 4 15 14 24 14 24 17 28 17 28 14 26 14 26 13 27 13 27 12 27 12 27 18 29 18 29 17 30 17 30 31 32 33 31 32 33 16 30 16 -157.0542 74.8557 -46.9891 -177.4386 -3.6476 5.5629 179.3539 2.3331 -177.9376 179.2481 -1.0226 177.9647 -0.082 -0.3547 179.4308 110.5035 -68.7314 -126.7742 53.9909 -2.1139 178.6511 174.0016 49.9025 -64.6367 50.9103 -73.1888 172.272 -68.3275 167.5734 53.0342 63.1919 -110.7803 177.4098 3.4376 -55.3302 130.6976 0.0931 -179.6583 179.4252 -0.3262 179.328 -0.0694 0.1655 -179.2319 29.3863 -152.5443 152.0654 -29.8652 -90.8981 87.1713 -179.4366 0.2283 0.2624 179.9273 0.4395 -179.596 -177.5289 2.4356 0.041 -179.7467 179.4394 -0.3483 -0.0504 179.8092 -179.7193 0.1403 -0.0997 -179.9589 179.6884 -0.1707 -0.358 179.874 179.6778 -0.0902 0.4221 -179.8133 -179.3508 0.4138 -59.9732 57.9389 179.1057 119.8111 -122.2768 -1.11 -0.0531 -179.8153 179.7149 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 240.17269999999985 AuxInfo=1/0/N:19,13,14,17,18,15,11,12,7,16,10,6,9,8,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.2,18.1/rA:33OO1NN2CC3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s2s3s5;s3s6;s4s7;s6;s9;s11;s12s13;s10;s4;s15;s16s17;s16;s7;s7;s3;s11;s12;s1;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.044329 0.000000 3.353028 2.324213 0.000000 4.397783 3.518723 3.340445 0.000000 1.425447 2.510438 2.412774 3.032337 0.000000 2.369796 3.595700 2.334816 3.404416 1.511687 0.000000 2.416144 3.151138 3.549922 2.437628 1.533588 2.582523 0.000000 2.447024 1.204171 1.418994 3.012622 1.579430 2.417209 2.576608 0.000000 3.338161 3.493266 1.422844 3.546826 2.399371 1.430851 3.558462 2.342511 0.000000 3.753506 3.864751 3.777026 1.364180 2.539919 2.971611 1.504040 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0.81415 0.75176 0.51197 0.82056 0.89343 0.91638 0.22255 0.17103 -0.01724 1.17440 0.81413 0.75677 0.52160 0.79941 0.88457 0.93071 0.19268 0.11826 0.00936 1.17434 0.81405 0.75300 0.52873 0.84380 0.89271 0.90173 0.18051 0.06359 0.21773 1.17443 0.81403 0.77292 0.34411 0.80300 0.87287 0.88070 0.09095 0.09144 -0.00736 1.17441 0.81410 0.76051 0.49174 0.81733 0.91063 0.88523 0.11208 0.15530 0.04639 1.17434 0.81409 0.75250 0.51743 0.84905 0.90031 0.88893 0.22127 0.12069 0.08473 1.17416 0.81429 0.72575 0.71593 0.92056 0.94155 0.88922 0.20557 0.25508 0.16361 0.50788 0.25456 0.50342 0.25144 0.49427 0.19942 0.51797 0.23332 0.51892 0.23955 0.48439 0.16098 0.51935 0.25201 0.51848 0.25510 0.51903 0.23811 0.51821 0.24472 0.51837 0.23716 0.50976 0.26079 0.50630 0.23813 0.50993 0.25956 1.2372 -3.7950 -0.4566 4.0177 -110.7980 -111.7551 -93.5545 -3.1260 0.8848 -0.0019 -5.4288 -6.3859 11.8147 -3.1260 0.8848 -0.0019 25.3581 -46.3400 -28.0405 -14.0569 -37.6003 -21.8239 -10.1250 4.4056 17.5099 -0.7403 -2786.3979 -1771.3044 -1118.0237 160.8485 -142.5626 80.8933 49.4858 -71.0532 -31.0679 -667.5394 -662.9174 -417.4183 0.6489 -16.8398 55.9871 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 0 240.17269999999985 AuxInfo=1/0/N:19,13,14,17,18,15,11,12,7,16,10,6,9,8,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.2,18.1/rA:33OO1NN2CC3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s2s3s5;s3s6;s4s7;s6;s9;s11;s12s13;s10;s4;s15;s16s17;s16;s7;s7;s3;s11;s12;s1;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.019565 0.000000 3.301170 2.377563 0.000000 4.343110 3.527544 3.252896 0.000000 1.486547 2.509186 2.381448 2.893003 0.000000 2.440318 3.628539 2.315618 3.158252 1.516148 0.000000 2.452397 3.129689 3.594246 2.458263 1.544500 2.611929 0.000000 2.445302 1.259162 1.392119 2.925974 1.563999 2.406001 2.594345 0.000000 3.336269 3.544816 1.417713 3.365429 2.389523 1.421175 3.618482 2.326926 0.000000 3.849014 3.797944 3.914070 1.365570 2.596059 3.126482 1.517343 3.232995 3.863225 0.000000 3.239571 4.991480 3.635525 3.978538 2.653560 1.399568 3.339550 3.792900 2.444897 3.720838 0.000000 4.578664 4.863204 2.545230 4.305372 3.734038 2.470565 4.877979 3.690801 1.404785 4.921026 2.867057 0.000000 4.498932 6.005445 4.202378 4.795605 3.898180 2.429064 4.666819 4.753000 2.800628 4.802394 1.420887 2.468710 0.000000 5.034290 5.946018 3.778509 4.926176 4.305861 2.811330 5.286577 4.705692 2.413903 5.302189 2.459261 1.419029 1.414346 0.000000 4.955281 5.129445 5.306129 2.434960 3.865689 4.275147 2.554442 4.641446 5.120730 1.417319 4.520033 6.036222 5.526456 6.194483 0.000000 5.703464 4.687468 4.265425 1.369775 4.242207 4.291372 3.728693 4.170874 4.312687 2.360886 4.921772 4.956449 5.491320 5.500733 2.789224 0.000000 6.224400 6.018530 6.011091 2.822645 4.997345 5.206819 3.835937 5.545911 5.819424 2.433823 5.406327 6.543975 6.171574 6.688047 1.410590 2.440034 0.000000 6.543788 5.835676 5.578308 2.433406 5.152501 5.216270 4.297790 5.355924 5.480294 2.781655 5.583629 6.069619 6.157872 6.375597 2.435212 1.417799 1.413321 0.000000 6.525620 5.048599 4.317184 2.450000 5.056380 4.939464 4.900629 4.585690 4.508983 3.718513 5.675529 4.896658 5.988130 5.632967 4.301336 1.513422 3.846773 2.565636 0.000000 2.580647 4.088034 4.441076 3.337289 2.154561 2.953014 1.105533 3.515450 4.214278 2.165945 3.250700 5.367856 4.636408 5.516901 2.700134 4.494118 4.088346 4.824170 5.770592 0.000000 2.691586 2.797055 3.997259 2.974016 2.147094 3.512051 1.111102 2.740285 4.356223 2.149851 4.375373 5.700597 5.713466 6.256917 3.039774 4.194720 4.281380 4.752150 5.312892 1.781333 0.000000 4.198922 2.715808 1.019317 3.839739 3.364654 3.294530 4.504591 2.125630 2.171558 4.699399 4.556764 2.897386 4.945388 4.277028 6.079003 4.655516 6.650905 6.043603 4.382375 5.409874 4.795097 0.000000 3.289526 5.455037 4.487921 4.381962 2.959001 2.172612 3.270774 4.362691 3.442638 3.779466 1.095253 3.962275 2.190063 3.453033 4.328696 5.340845 5.336788 5.784923 6.308175 2.822146 4.291946 5.462655 0.000000 5.415170 5.249415 2.875724 4.894834 4.576795 3.469844 5.744947 4.207856 2.190015 5.706680 3.962398 1.095355 3.461098 2.190901 6.851513 5.393800 7.239989 6.588282 5.022786 6.337060 6.479878 2.835179 5.057603 0.000000 0.996463 2.603651 3.574802 4.619327 2.015137 3.257194 2.721885 2.477205 3.960842 4.150808 4.193452 5.275104 5.448639 5.887835 5.266584 5.985733 6.539151 6.848316 6.776636 2.993678 2.540454 4.346985 4.242611 6.009060 0.000000 5.304449 7.041207 5.296322 5.648561 4.820330 3.423044 5.435830 5.798031 3.895572 5.533507 2.184311 3.454981 1.095017 2.176255 6.052867 6.246457 6.644306 6.736419 6.799997 5.229205 6.509808 6.035536 2.522714 4.358012 6.285496 0.000000 6.097453 6.953420 4.700107 5.843779 5.400090 3.907194 6.360692 5.731216 3.409239 6.288426 3.448691 2.175309 2.175267 1.095915 7.103928 6.260476 7.474458 7.084192 6.240149 6.568846 7.340843 5.055279 4.354239 2.512744 6.952274 2.498607 0.000000 5.028425 5.651132 5.998172 3.417135 4.206947 4.708937 2.771737 5.205906 5.756855 2.183483 4.786482 6.709328 5.886843 6.744903 1.095035 3.883745 2.186929 3.437542 5.395082 2.505464 3.163106 6.844562 4.345385 7.605987 5.329749 6.298924 7.669566 0.000000 7.124280 7.053306 7.095057 3.918009 5.975908 6.168525 4.730323 6.607991 6.848367 3.434013 6.222178 7.518760 6.944567 7.546617 2.180609 3.438815 1.095365 2.182666 4.743168 4.814104 5.129437 7.743975 6.030857 8.230582 7.441366 7.292292 8.280847 2.530434 0.000000 7.615201 6.767953 6.426701 3.415763 6.203251 6.179067 5.391202 6.316639 6.323671 3.875629 6.493446 6.765462 6.920115 7.042923 3.435917 2.181528 2.187847 1.094434 2.789604 5.906118 5.820954 6.790073 6.727436 7.180284 7.919175 7.439962 7.639458 4.358006 2.530606 0.000000 6.372704 5.112657 3.869759 2.749963 4.923158 4.514095 5.062793 4.452631 3.873603 4.040815 5.189177 4.012099 5.290095 4.752736 4.775111 2.159702 4.467132 3.281651 1.105418 5.896958 5.620722 3.884998 5.956909 4.042687 6.731189 6.110886 5.272580 5.840404 5.389705 3.548168 0.000000 6.509998 4.556956 4.145987 2.737979 5.110559 5.221135 5.035454 4.337435 4.678281 4.038201 6.167674 5.209652 6.584383 6.156312 4.786028 2.161211 4.484079 3.296892 1.104803 6.022285 5.246557 4.040310 6.829194 5.232674 6.611762 7.487181 6.813222 5.854155 5.412009 3.568631 1.777008 0.000000 7.584010 6.109543 5.398493 3.386209 6.106674 5.939790 5.838164 5.685040 5.523833 4.533748 6.554767 5.771394 6.764865 6.398055 4.849898 2.177873 4.088488 2.681775 1.102731 6.647697 6.242627 5.414817 7.149112 5.832920 7.842875 7.486038 6.891672 5.934043 4.799792 2.447772 1.794285 1.795014 0.000000 0.5076456 0.3304006 0.2953522 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= 211 211 211 212 212 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 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 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= 10153 NPrTT= 52444 LenC2= 9390 LenP2D= 31149. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 6.31D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 213 213 213 213 213 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -838.520774853738 -838.510107020750 0.010667832988 -838.749776833847 -0.239669813097 -838.774441550836 -0.024664716989 -838.864812557033 -0.090371006197 -838.868360009722 -0.003547452689 -838.868605221399 -0.000245211677 -838.868670163143 -0.000064941744 -838.868676733581 -0.000006570438 -838.868498922028 0.000177811553 -838.868499299681 -0.000000377653 -838.868499353731 -0.000000054050 -838.868499670515 -0.000000316784 -838.868499688556 -0.000000018041 -838.868499690316 -0.000000001760 -838.868499690501 -0.000000000185 -838.868499690531 -0.000000000030 -838.868499690540 -0.000000000009 -838.868499691 18 8.355179573863e+02 -4.788887269844e+03 1.698006539725e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 402653184 MDV= 117565125 LenX= 117565125 LenY= 117517160 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.86766800e-01 -1.49308672e+00 -1.79636190e-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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.023091911 0.013895805 0.014162026 0.033449474 0.067814252 0.008699157 -0.006088592 -0.012455431 0.022758998 -0.000155528 0.003003022 -0.001170910 0.006655280 -0.002640745 -0.014774279 0.010146355 0.009293410 -0.015562529 0.007901242 0.002169077 0.011126334 -0.030560671 -0.066899440 -0.018975479 0.007114098 0.012956454 0.009895105 0.000330832 0.001303021 0.004541174 -0.001975626 -0.004333605 0.006898355 -0.000427080 -0.000765734 -0.004027603 -0.005059122 -0.006819303 0.009951053 -0.002961286 -0.006326421 -0.010828112 -0.002157498 0.001855127 0.001298553 -0.002519498 0.003190110 0.001111036 0.001255423 -0.011154194 0.007256872 0.002646640 0.001296162 -0.004917950 0.003995744 0.007863386 -0.011286125 -0.000449056 -0.001601024 -0.005034585 -0.003424389 -0.001137745 -0.003860209 0.002544282 0.005749373 -0.007554398 -0.000362270 -0.000311139 0.004073113 0.000192612 0.000518528 -0.007260189 0.003131509 0.004731015 0.000111420 -0.002695724 -0.004329844 0.001324673 -0.001608725 -0.002878613 -0.001680214 -0.003269372 0.000087702 0.005182907 0.000697573 -0.003221705 0.001674312 0.004127192 -0.003596277 -0.002922114 0.000136365 -0.004229243 -0.003430573 -0.002123065 -0.000755804 0.003499798 0.004604790 -0.002270177 -0.000279616 0.067814252 0.012620785 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -838.879315184437 -838.879400148304 -0.000084963866 -838.879392320917 0.000007827387 -838.879391807916 0.000000513000 -838.879392984556 -0.000001176640 -838.879393030365 -0.000000045809 -838.879393123293 -0.000000092928 -838.879393124867 -0.000000001573 -838.879393125112 -0.000000000245 -838.879393125111 0.000000000001 -838.879393125091 0.000000000020 -838.879393125 11 8.348142947689e+02 -4.761820749624e+03 1.684909796679e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 402653184 MDV= 117565125 LenX= 117565125 LenY= 117517160 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.764967 -18.746528 -14.040599 -13.995572 -10.005059 -9.973443 -9.953062 -9.949755 -9.949655 -9.926880 -9.915748 -9.915738 -9.912651 -9.911991 -9.911632 -9.910358 -9.909027 -9.904715 -9.893387 -0.962759 -0.926754 -0.880548 -0.869277 -0.772669 -0.739350 -0.732303 -0.708218 -0.676042 -0.666871 -0.639524 -0.620085 -0.568558 -0.558571 -0.550964 -0.534920 -0.525209 -0.485380 -0.464953 -0.458717 -0.442546 -0.439312 -0.415618 -0.408020 -0.405117 -0.392352 -0.388840 -0.382599 -0.377321 -0.370138 -0.362812 -0.356257 -0.343477 -0.338045 -0.329029 -0.327532 -0.323052 -0.319643 -0.305907 -0.290572 -0.270259 -0.257557 -0.237457 -0.229671 -0.226952 -0.210278 -0.202850 -0.193543 -0.064022 -0.058686 -0.048121 -0.038720 -0.006286 0.055635 0.061714 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1.176772 1.205129 1.238744 1.251726 1.264521 1.298388 1.339048 1.417674 1.427113 1.451052 1.505324 1.517804 1.739397 1.763298 22.304062 22.368499 22.482887 22.483950 22.530257 22.541326 22.586662 22.620357 22.640557 22.657060 22.673939 22.683106 22.708310 22.743765 22.787547 31.518588 31.566625 41.543006 41.570162 29.117789 29.117257 22.043648 22.044805 15.956001 15.957999 15.954171 15.955257 15.956305 15.955858 15.954624 15.954322 15.954852 15.956514 15.951836 15.954858 15.954750 15.956180 15.955404 2.372564 2.604994 2.055351 1.815698 1.592731 1.576378 1.690368 1.661728 1.676220 1.602236 1.586208 1.555145 1.549135 1.616264 1.582001 1.669873 1.551617 1.340900 1.499694 1.089404 1.412116 1.503670 1.319204 1.385177 1.470397 1.282513 1.172000 1.294136 1.303721 1.616434 1.308739 1.719418 1.481931 1.235383 1.416411 1.211823 1.417045 1.364583 1.540508 2.071405 1.610065 1.363296 2.046263 1.207455 1.464058 2.178368 2.053480 1.616609 1.594292 1.865030 1.478240 1.521361 1.861730 1.506934 1.381046 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2.631603 2.640246 2.750574 2.733088 2.736165 2.790999 3.077212 2.872837 3.107504 3.443049 3.553280 4.087671 5.196589 5.094018 57.409417 57.407521 57.414665 57.400376 57.409011 57.406508 57.406335 57.405817 57.401888 57.390295 57.396534 57.391390 57.389299 57.384848 57.384622 80.073707 80.070370 105.845122 105.842042 8.348142947689D+02 PT9928.600S 2018-04-26T07:11:34.000+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 N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.425356 -0.174729 -0.447197 -0.049390 -0.000742 0.365977 -0.617967 0.083386 0.268890 0.224811 -0.417234 -0.374447 -0.258937 -0.201905 -0.370186 0.162906 -0.167714 -0.323334 -0.805720 0.237556 0.245146 0.306314 0.248710 0.241536 0.354633 0.228639 0.226419 0.242859 0.237076 0.244474 0.229450 0.255567 0.230508 0.00000 -9.97344 -9.95306 -9.94976 -9.94966 -9.92688 -9.91575 -9.91574 -9.91265 -9.91199 -9.91163 -9.91036 -9.90903 -9.90472 -9.89339 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5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13241 0.85935 0.94919 0.93302 1.13260 1.02738 1.25883 0.41410 0.26497 0.46528 1.13252 0.85917 0.97459 0.85237 1.03613 1.04526 1.29596 0.33304 0.26441 0.43666 1.15912 0.83107 0.82476 0.73932 1.11026 1.02706 0.99039 0.35900 0.21608 0.15647 1.15971 0.83030 0.88025 0.77922 0.94651 0.98109 1.01183 0.17284 0.25856 0.03973 1.17443 0.81373 0.73566 0.60470 0.81572 0.84497 0.86197 0.05908 0.04989 0.05550 1.17428 0.81388 0.75050 0.40572 0.83886 0.89130 0.89473 0.13840 -0.06923 -0.20655 1.17424 0.81407 0.72271 0.68395 0.87991 0.91712 0.89362 0.12039 0.17730 0.18931 1.17457 0.81394 0.79311 0.23871 0.75919 0.84203 0.86717 0.13920 0.09700 0.20387 1.17437 0.81390 0.76551 0.32476 0.81161 0.81621 0.95427 0.11992 0.02319 -0.08379 1.17443 0.81398 0.77024 0.36671 0.84208 0.84001 0.86903 0.06024 0.08335 -0.06676 1.17438 0.81401 0.75184 0.56723 0.79824 0.87141 0.94583 0.17305 0.10636 0.21061 1.17432 0.81413 0.74474 0.53792 0.82877 0.87766 0.92878 0.20147 0.10620 0.15947 1.17439 0.81417 0.75199 0.52565 0.81639 0.88841 0.90501 0.22251 0.17763 -0.02009 1.17443 0.81415 0.75657 0.53389 0.79744 0.87330 0.92562 0.19286 0.10504 0.02915 1.17435 0.81409 0.75081 0.53838 0.85270 0.84375 0.93011 0.12978 0.12094 0.20178 1.17446 0.81404 0.77305 0.36297 0.81174 0.81391 0.91555 0.10581 0.12418 -0.05248 1.17445 0.81413 0.76009 0.50790 0.83896 0.83483 0.92106 0.12137 0.17353 0.02393 1.17438 0.81411 0.75341 0.52555 0.86145 0.84843 0.90932 0.21598 0.18993 0.05014 1.17419 0.81428 0.72549 0.72466 0.92908 0.93444 0.87071 0.22528 0.23284 0.15295 0.50913 0.24775 0.50465 0.25185 0.48900 0.19784 0.51519 0.24172 0.51421 0.25019 0.48105 0.16541 0.51567 0.25852 0.51583 0.25939 0.51458 0.24507 0.51531 0.24769 0.51492 0.24691 0.50570 0.25314 0.50568 0.24954 0.51130 0.26801 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 N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.437126 -0.230112 -0.413533 -0.060031 -0.015655 0.368125 -0.572626 0.071199 0.280043 0.246683 -0.412957 -0.373450 -0.256071 -0.202457 -0.356694 0.156761 -0.170251 -0.342693 -0.783926 0.243127 0.243500 0.313167 0.243092 0.235599 0.353538 0.225811 0.224789 0.240351 0.236998 0.238169 0.241157 0.244780 0.220693 0.00000 6.02979387e-01 -1.42251094e+00 -3.20195534e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5326 -3.6157 -0.8139 4.0105 -109.4941 -114.0840 -91.8085 -3.5435 4.0121 -2.8304 -4.3652 -8.9551 13.3204 -3.5435 4.0121 -2.8304 24.8196 -37.3892 -27.1299 -18.8213 -48.8177 -16.5763 -3.8718 4.0178 2.3138 -4.7513 -2898.2732 -1695.7901 -1306.4727 175.9209 -249.4024 142.7879 -1.4126 -176.0741 -79.5974 -649.6520 -688.9903 -434.9187 -30.2617 -59.9555 58.8794 0 -838.8793931 4.936E-9 2.206E-5 -3.2454538,-6.6579249,9.9033787,-2.6345109,2.9829125,-2.1043656 C01 [X(C15H14N2O2)] 0.6029794 -1.4225109 -0.3201955 @ 0.000033600 -0.000027797 -0.000016451 0.000009392 0.000012337 0.000004052 0.000015198 0.000021881 -0.000005867 -0.000051162 0.000016805 0.000057366 -0.000052237 0.000058648 0.000001602 0.000008493 -0.000007034 0.000009109 0.000010074 -0.000011504 0.000027458 -0.000017815 -0.000029659 -0.000000420 -0.000007246 -0.000010966 -0.000002499 0.000016421 0.000027512 -0.000079065 -0.000001419 -0.000012118 -0.000007602 0.000001761 -0.000002419 -0.000002368 0.000001388 0.000006963 0.000002544 0.000002786 0.000007822 -0.000003138 0.000024986 -0.000035374 0.000026272 0.000066687 -0.000065628 0.000001118 -0.000028906 0.000010899 0.000031366 -0.000016764 0.000031918 -0.000027583 -0.000061233 0.000031209 -0.000020421 -0.000008215 -0.000003247 -0.000001141 -0.000001801 -0.000005257 -0.000002399 0.000000633 -0.000001920 0.000003013 -0.000001004 0.000004976 -0.000002099 0.000002462 0.000002097 0.000002242 -0.000000178 -0.000001492 -0.000000736 -0.000000348 0.000001712 -0.000005589 0.000001474 0.000001142 -0.000000635 -0.000004181 0.000004966 -0.000003521 0.000000824 -0.000002774 -0.000005877 -0.000002768 -0.000005139 0.000004043 0.000014812 -0.000007578 0.000008992 0.000028581 -0.000012002 0.000007819 0.000015704 0.000001023 0.000000412 240.17269999999985 AuxInfo=1/0/N:19,13,14,17,18,15,11,12,7,16,10,6,9,8,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.2,18.1/rA:33OO1NN2CC3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s2s3s5;s3s6;s4s7;s6;s9;s11;s12s13;s10;s4;s15;s16s17;s16;s7;s7;s3;s11;s12;s1;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000275184 EM64L-G09RevD.01 26-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C15H14N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.17269999999985 0 1 AuxInfo=1/0/N:19,13,14,17,18,15,11,12,7,16,10,6,9,8,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.2,18.1/rA:33OO1NN2CC3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s2s3s5;s3s6;s4s7;s6;s9;s11;s12s13;s10;s4;s15;s16s17;s16;s7;s7;s3;s11;s12;s1;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26889.inp" -scrdir="/scratch/" chk=000275184-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 000275184 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 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 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| 0.000130 0.000045 0.086198 0.030108 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.530548e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1403.2172543642 218 512 218 67 67 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 0 240.17269999999985 AuxInfo=1/0/N:19,13,14,17,18,15,11,12,7,16,10,6,9,8,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.2,18.1/rA:33OO1NN2CC3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s2s3s5;s3s6;s4s7;s6;s9;s11;s12s13;s10;s4;s15;s16s17;s16;s7;s7;s3;s11;s12;s1;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.019565 0.000000 3.301170 2.377563 0.000000 4.343110 3.527544 3.252896 0.000000 1.486547 2.509186 2.381448 2.893003 0.000000 2.440318 3.628539 2.315618 3.158253 1.516148 0.000000 2.452397 3.129689 3.594246 2.458263 1.544499 2.611929 0.000000 2.445302 1.259161 1.392119 2.925974 1.563999 2.406001 2.594344 0.000000 3.336270 3.544816 1.417712 3.365429 2.389523 1.421176 3.618482 2.326926 0.000000 3.849014 3.797944 3.914070 1.365570 2.596058 3.126482 1.517343 3.232994 3.863225 0.000000 3.239571 4.991479 3.635525 3.978539 2.653560 1.399568 3.339550 3.792900 2.444898 3.720838 0.000000 4.578664 4.863203 2.545230 4.305372 3.734038 2.470565 4.877979 3.690800 1.404785 4.921026 2.867057 0.000000 4.498932 6.005445 4.202378 4.795605 3.898180 2.429064 4.666818 4.752999 2.800629 4.802394 1.420887 2.468710 0.000000 5.034291 5.946018 3.778509 4.926176 4.305861 2.811330 5.286577 4.705692 2.413903 5.302189 2.459262 1.419028 1.414346 0.000000 4.955281 5.129444 5.306129 2.434960 3.865689 4.275147 2.554442 4.641445 5.120729 1.417319 4.520033 6.036222 5.526456 6.194483 0.000000 5.703465 4.687468 4.265425 1.369775 4.242207 4.291372 3.728694 4.170874 4.312687 2.360886 4.921773 4.956449 5.491319 5.500733 2.789224 0.000000 6.224400 6.018530 6.011091 2.822645 4.997344 5.206819 3.835938 5.545911 5.819424 2.433824 5.406328 6.543976 6.171574 6.688048 1.410590 2.440035 0.000000 6.543788 5.835676 5.578308 2.433406 5.152501 5.216271 4.297790 5.355924 5.480294 2.781655 5.583630 6.069619 6.157872 6.375597 2.435212 1.417799 1.413321 0.000000 6.525620 5.048599 4.317185 2.450000 5.056380 4.939464 4.900629 4.585690 4.508983 3.718513 5.675530 4.896658 5.988130 5.632967 4.301336 1.513422 3.846773 2.565636 0.000000 2.580647 4.088034 4.441076 3.337289 2.154560 2.953013 1.105533 3.515450 4.214278 2.165945 3.250699 5.367856 4.636407 5.516901 2.700134 4.494118 4.088346 4.824170 5.770592 0.000000 2.691586 2.797055 3.997260 2.974016 2.147093 3.512051 1.111101 2.740285 4.356223 2.149851 4.375373 5.700597 5.713465 6.256917 3.039774 4.194720 4.281380 4.752149 5.312892 1.781333 0.000000 4.198922 2.715807 1.019316 3.839739 3.364654 3.294530 4.504591 2.125630 2.171557 4.699399 4.556764 2.897385 4.945387 4.277027 6.079002 4.655516 6.650905 6.043602 4.382375 5.409873 4.795097 0.000000 3.289526 5.455037 4.487922 4.381962 2.959001 2.172612 3.270774 4.362691 3.442639 3.779466 1.095253 3.962275 2.190063 3.453034 4.328696 5.340845 5.336788 5.784923 6.308176 2.822145 4.291946 5.462655 0.000000 5.415171 5.249415 2.875724 4.894835 4.576795 3.469845 5.744947 4.207857 2.190016 5.706680 3.962399 1.095356 3.461098 2.190901 6.851513 5.393800 7.239990 6.588283 5.022787 6.337060 6.479878 2.835180 5.057604 0.000000 0.996463 2.603651 3.574802 4.619327 2.015137 3.257193 2.721885 2.477205 3.960842 4.150807 4.193451 5.275104 5.448639 5.887836 5.266583 5.985732 6.539151 6.848316 6.776636 2.993677 2.540453 4.346984 4.242612 6.009061 0.000000 5.304449 7.041206 5.296322 5.648561 4.820331 3.423044 5.435830 5.798031 3.895573 5.533507 2.184311 3.454981 1.095018 2.176256 6.052867 6.246458 6.644306 6.736419 6.799997 5.229204 6.509808 6.035536 2.522714 4.358012 6.285496 0.000000 6.097453 6.953420 4.700107 5.843779 5.400090 3.907195 6.360692 5.731216 3.409239 6.288426 3.448691 2.175309 2.175268 1.095915 7.103928 6.260477 7.474458 7.084192 6.240150 6.568845 7.340843 5.055279 4.354239 2.512744 6.952274 2.498607 0.000000 5.028425 5.651132 5.998172 3.417136 4.206947 4.708937 2.771737 5.205906 5.756855 2.183483 4.786482 6.709329 5.886842 6.744903 1.095036 3.883745 2.186929 3.437543 5.395082 2.505464 3.163106 6.844562 4.345385 7.605987 5.329749 6.298924 7.669566 0.000000 7.124281 7.053307 7.095058 3.918010 5.975908 6.168525 4.730324 6.607991 6.848368 3.434014 6.222179 7.518761 6.944567 7.546617 2.180609 3.438816 1.095366 2.182667 4.743168 4.814104 5.129437 7.743976 6.030857 8.230583 7.441366 7.292292 8.280848 2.530435 0.000000 7.615202 6.767954 6.426702 3.415764 6.203251 6.179067 5.391203 6.316639 6.323672 3.875629 6.493447 6.765462 6.920115 7.042923 3.435916 2.181529 2.187847 1.094434 2.789605 5.906118 5.820954 6.790073 6.727436 7.180285 7.919175 7.439963 7.639458 4.358006 2.530607 0.000000 6.372704 5.112656 3.869759 2.749963 4.923158 4.514095 5.062793 4.452630 3.873603 4.040814 5.189177 4.012099 5.290095 4.752735 4.775110 2.159701 4.467132 3.281651 1.105418 5.896957 5.620721 3.884998 5.956909 4.042687 6.731188 6.110886 5.272580 5.840403 5.389705 3.548168 0.000000 6.509998 4.556956 4.145987 2.737979 5.110559 5.221136 5.035454 4.337435 4.678280 4.038201 6.167674 5.209652 6.584383 6.156311 4.786027 2.161210 4.484079 3.296892 1.104802 6.022285 5.246558 4.040311 6.829194 5.232674 6.611762 7.487181 6.813223 5.854155 5.412010 3.568631 1.777007 0.000000 7.584010 6.109544 5.398494 3.386209 6.106674 5.939791 5.838165 5.685041 5.523833 4.533748 6.554768 5.771395 6.764865 6.398055 4.849897 2.177873 4.088488 2.681775 1.102731 6.647697 6.242628 5.414818 7.149113 5.832921 7.842875 7.486038 6.891672 5.934044 4.799793 2.447773 1.794285 1.795014 0.000000 C15H14N2O2 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 0 240.17269999999985 AuxInfo=1/0/N:19,13,14,17,18,15,11,12,7,16,10,6,9,8,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.2,18.1/rA:33OO1NN2CC3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s2s3s5;s3s6;s4s7;s6;s9;s11;s12s13;s10;s4;s15;s16s17;s16;s7;s7;s3;s11;s12;s1;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5076456 0.3304006 0.2953522 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= 52444 LenC2= 9390 LenP2D= 31149. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 6.31D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 212 212 212 213 213 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -838.544018025203 -838.493563913676 0.050454111527 -838.748513642291 -0.254949728615 -838.777243344403 -0.028729702112 -838.872995793189 -0.095752448786 -838.878759603574 -0.005763810385 -838.879176539028 -0.000416935454 -838.879266123414 -0.000089584386 -838.879275453855 -0.000009330442 -838.879425202161 -0.000149748305 -838.879425201930 0.000000000230 -838.879425611987 -0.000000410056 -838.879425818840 -0.000000206853 -838.879425843814 -0.000000024974 -838.879425846903 -0.000000003090 -838.879425847095 -0.000000000192 -838.879425847123 -0.000000000028 -838.879425847112 0.000000000011 -838.879425847 18 8.348140828388e+02 -4.761820347127e+03 1.684909584077e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340040. IVT= 164164 IEndB= 164164 NGot= 402653184 MDV= 117564765 LenX= 117564765 LenY= 117516800 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 402652632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290185686. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.01D-14 1.00D-09 XBig12= 3.64D+02 9.72D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.01D-14 1.00D-09 XBig12= 9.50D+01 1.42D+00. 99 vectors produced by pass 2 Test12= 1.01D-14 1.00D-09 XBig12= 4.61D-01 5.49D-02. 99 vectors produced by pass 3 Test12= 1.01D-14 1.00D-09 XBig12= 1.88D-04 9.21D-04. 76 vectors produced by pass 4 Test12= 1.01D-14 1.00D-09 XBig12= 3.88D-08 1.84D-05. 11 vectors produced by pass 5 Test12= 1.01D-14 1.00D-09 XBig12= 4.36D-12 1.44D-07. 3 vectors produced by pass 6 Test12= 1.01D-14 1.00D-09 XBig12= 1.39D-15 2.74D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 486 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 158.039 -7.775 180.874 5.155 -5.577 174.975 255.748 -17.619 365.557 14.521 -10.913 372.295 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2656.800S 2018-04-26T07:22:47.000+02:00 -18.76498 -18.74653 -14.04060 -13.99557 -10.00506 -9.97345 -9.95307 -9.94977 -9.94965 -9.92689 -9.91576 -9.91574 -9.91266 -9.91199 -9.91164 -9.91036 -9.90903 -9.90471 -9.89338 -0.96276 -0.92676 -0.88055 -0.86928 -0.77267 -0.73935 -0.73230 -0.70822 -0.67604 -0.66687 -0.63952 -0.62009 -0.56856 -0.55857 -0.55096 -0.53492 -0.52521 -0.48539 -0.46496 -0.45872 -0.44255 -0.43931 -0.41562 -0.40802 -0.40512 -0.39235 -0.38884 -0.38260 -0.37732 -0.37014 -0.36281 -0.35626 -0.34348 -0.33804 -0.32903 -0.32754 -0.32305 -0.31964 -0.30591 -0.29058 -0.27026 -0.25755 -0.23747 -0.22968 -0.22695 -0.21028 -0.20285 -0.19354 -0.06402 -0.05868 -0.04812 -0.03872 -0.00629 0.05563 0.06171 0.07599 0.09108 0.09386 0.09806 0.10165 0.11073 0.12085 0.12641 0.12869 0.13247 0.14203 0.14931 0.15242 0.15993 0.16606 0.16954 0.17269 0.18020 0.18782 0.20192 0.20737 0.20943 0.21098 0.22137 0.23185 0.23586 0.24154 0.24786 0.25914 0.26446 0.27302 0.28336 0.29031 0.29930 0.30636 0.32314 0.32734 0.33235 0.33711 0.34475 0.34692 0.35276 0.35867 0.36121 0.36974 0.37173 0.38293 0.38683 0.39336 0.39749 0.40475 0.41128 0.41704 0.42593 0.43038 0.43296 0.43571 0.43617 0.45233 0.46654 0.47344 0.48963 0.49612 0.50356 0.50690 0.53146 0.53563 0.54258 0.56732 0.58502 0.59874 0.60070 0.60775 0.61552 0.62770 0.62983 0.63864 0.65766 0.68958 0.69991 0.70327 0.74131 0.75148 0.77620 0.77912 0.79445 0.81410 0.82527 0.84138 0.85254 0.88301 0.88803 0.90093 0.91484 0.91988 0.93550 0.93972 0.95046 0.96061 0.97850 0.98688 1.00500 1.00859 1.04470 1.07732 1.08214 1.08300 1.11564 1.13661 1.14854 1.16074 1.17676 1.20512 1.23875 1.25172 1.26451 1.29838 1.33908 1.41765 1.42708 1.45103 1.50528 1.51778 1.73940 1.76329 22.30406 22.36850 22.48288 22.48395 22.53026 22.54132 22.58666 22.62036 22.64056 22.65706 22.67394 22.68310 22.70831 22.74376 22.78754 31.51858 31.56663 41.54299 41.57016 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 N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.437108 -0.230090 -0.413491 -0.059827 -0.015648 0.367901 -0.572481 0.071091 0.280032 0.246199 -0.412980 -0.373404 -0.256035 -0.202450 -0.356543 0.156817 -0.170286 -0.342628 -0.783895 0.243129 0.243513 0.313176 0.243163 0.235566 0.353552 0.225831 0.224800 0.240349 0.237013 0.238163 0.241132 0.244760 0.220680 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N N C C C C C C C C C C C C C C C -0.083557 -0.230090 -0.100316 -0.059827 -0.015648 0.367901 -0.085839 0.071091 0.280032 0.246199 -0.169817 -0.137838 -0.030204 0.022350 -0.116194 0.156817 0.066727 -0.104464 -0.077323 0.00000 -8.60918647e-01 -1.29840367e+00 -2.48393941e-01 1.58039091e+02 -7.77511903e+00 1.80873539e+02 5.15477110e+00 -5.57728717e+00 1.74974857e+02 -8.2098 0.0002 0.0005 0.0007 4.3242 8.8622 20.1010 34.9381 59.2528 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 20.0745 34.8929 59.2517 83.9231 89.5062 122.2370 160.9779 188.8793 205.3683 224.9508 241.1701 266.9006 307.8442 313.1917 362.9616 376.4801 392.8820 432.4544 470.7543 480.8462 526.6753 539.4887 556.3184 564.5797 591.1761 608.3572 626.8340 649.8991 698.4828 719.8249 736.6303 745.4575 759.7426 762.2421 779.2126 819.6823 862.1730 868.8922 902.5061 924.2093 935.8149 961.7926 972.6285 977.3795 991.6068 1000.2503 1019.7934 1030.0394 1048.1155 1066.3801 1089.9547 1116.2825 1166.9789 1172.4521 1173.8259 1189.5887 1215.8612 1234.3352 1247.4431 1255.1812 1287.2256 1307.1092 1330.5046 1339.6245 1355.5426 1390.0406 1401.4162 1419.8066 1441.9451 1444.9496 1456.5292 1461.9984 1475.7769 1481.2117 1574.1960 1583.7815 1613.1248 1637.0446 1668.7822 2963.9832 2987.7924 3047.3275 3072.8879 3100.0835 3128.5609 3132.0751 3138.8808 3147.5877 3149.8362 3164.5764 3166.8452 3488.2397 3583.1428 4.1671 5.2101 4.8186 1.0779 4.4112 5.3820 5.6704 3.1360 5.3187 4.5075 2.9866 4.2853 3.7413 6.1428 3.3735 1.1593 3.2884 3.4632 4.5013 6.0860 3.6211 4.9580 3.4314 2.3855 1.9837 4.5707 3.8533 6.4163 5.9040 4.0439 4.4557 2.3449 1.8265 2.4476 1.6213 2.6768 1.4608 4.3830 1.3580 2.6500 1.4839 5.8299 2.8756 1.5474 1.4208 2.3990 2.0550 2.0683 1.6024 3.6040 1.6541 2.0108 1.4165 1.2135 1.2828 1.4448 1.3555 1.7007 2.0344 2.3960 3.7355 5.7709 2.5916 1.9783 1.8507 1.4940 2.0832 3.1995 1.1093 2.2125 1.0497 2.8588 1.1998 3.2742 7.0916 5.2614 6.7244 7.3287 9.7461 1.0655 1.0366 1.0938 1.0974 1.1000 1.0854 1.0870 1.0897 1.0930 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