Gaussian 09 GINC-KIMIK2072 CBGUSER 000096891 EM64L-G09RevD.01 28-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 214.1552999999999 0 1 AuxInfo=1/0/N:16,4,17,6,13,5,15,8,11,7,12,9,10,14,3,1,2/CRV:1.3,3.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.1/rA:30OO1N2CCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s3s7s8;s7;s10;s3s11;s11;s1s2s10;s12;s13;s15s16;s4;s4;s5;s5;s6;s6;s8;s8;s13;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3116.inp" -scrdir="/scratch/" chk=000096891.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000096891 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 16 16 14 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 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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 1 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 10 10 11 11 12 13 13 15 15 16 16 17 14 30 14 9 12 5 6 18 19 7 20 21 8 22 23 9 10 9 24 25 11 14 12 13 15 16 26 17 27 17 28 29 1.3572 0.9809 1.2294 1.3579 1.3454 1.5282 1.5241 1.0976 1.0957 1.5039 1.0961 1.0973 1.527 1.0974 1.0956 1.3928 1.3948 1.5061 1.0961 1.0971 1.4003 1.4648 1.4071 1.4053 1.3922 1.3919 1.0871 1.3968 1.0885 1.3891 1.0857 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 9 5 5 5 6 6 18 4 4 4 7 7 20 4 4 4 8 8 22 5 5 9 6 6 6 9 9 24 3 3 7 7 7 11 10 10 12 3 3 11 11 11 16 1 1 2 12 12 17 13 13 17 15 15 16 1 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 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 30 12 6 18 19 18 19 19 7 20 21 20 21 21 8 22 23 22 23 23 9 10 10 9 24 25 24 25 25 7 8 8 11 14 14 12 13 13 11 15 15 16 26 26 2 10 10 17 27 27 17 28 28 16 29 29 111.8931 119.1643 110.5463 109.8345 109.6727 109.4445 110.2582 107.0173 113.1558 107.5556 108.95 110.8831 108.2893 107.8684 110.2684 109.5749 110.1942 109.9643 109.6615 107.1241 122.3935 120.1855 117.3504 113.2338 109.2621 109.378 109.6249 107.8079 107.3599 123.0003 115.8248 121.1214 120.6644 119.013 120.3191 117.9801 121.6624 120.3574 121.8263 120.0747 118.099 120.4056 121.9373 117.657 122.9004 112.0769 125.0228 121.6238 119.7841 118.5921 119.5331 120.2287 120.2382 119.981 119.9324 120.0866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 30 30 12 12 9 9 6 6 6 18 18 18 19 19 19 5 5 5 18 18 18 19 19 19 4 4 20 20 21 21 4 4 4 22 22 22 23 23 23 5 5 10 10 5 5 9 9 6 6 24 24 25 25 7 7 14 14 7 7 11 11 10 10 13 13 10 10 12 12 3 3 11 11 11 11 26 26 12 12 27 27 13 13 28 28 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 14 14 9 9 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 9 9 9 9 9 9 11 11 11 11 14 14 14 14 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 2 10 7 8 11 15 7 20 21 7 20 21 7 20 21 8 22 23 8 22 23 8 22 23 9 10 9 10 9 10 9 24 25 9 24 25 9 24 25 3 8 3 8 11 14 11 14 3 7 3 7 3 7 12 13 12 13 1 2 1 2 3 15 3 15 16 26 16 26 17 27 17 27 17 28 17 28 16 29 16 29 15 29 15 29 -0.0307 -179.9752 -1.0622 -178.4256 0.234 -179.7091 -45.7797 -168.5956 74.7321 75.0923 -47.7236 -164.3959 -167.562 69.6221 -47.0501 61.8726 -59.2996 -176.9298 -59.2311 179.5967 61.9665 -176.6907 62.1371 -55.4931 17.5307 -165.6071 138.4813 -44.6565 -103.3562 73.5061 -48.0956 -170.5886 72.156 72.8442 -49.6487 -166.9042 -169.6102 67.8969 -49.3586 178.4279 -4.3446 1.4814 178.709 -178.1127 1.2137 -1.0956 178.2308 -162.7621 19.821 -40.4709 142.1121 76.0966 -101.3204 0.3496 -179.7243 -178.968 0.9581 -89.3881 90.6688 89.9407 -90.0024 0.1053 -179.9505 -179.8218 0.1224 179.9848 0.0652 -0.0909 179.9896 179.8743 -0.0803 -0.0709 179.9746 0.0039 -179.9638 179.9268 -0.0409 -0.0142 -179.9828 179.9409 -0.0278 0.0483 -179.9831 -179.984 -0.0153 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 180 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 30 30 30 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= 8256 NPrTT= 42591 LenC2= 7606 LenP2D= 25766. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 5.04D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00238 0.00435 0.00644 0.00965 0.01439 0.01772 0.01963 0.02088 0.02099 0.02101 0.02142 0.02158 0.02184 0.02197 0.02216 0.02216 0.02263 0.02335 0.02816 0.03181 0.04024 0.04396 0.04964 0.05288 0.05733 0.05972 0.07182 0.07294 0.07848 0.07967 0.09315 0.09670 0.09828 0.11611 0.12198 0.13285 0.15364 0.15951 0.16010 0.16139 0.18427 0.18933 0.21403 0.21996 0.22985 0.23819 0.24450 0.24728 0.25220 0.25677 0.26375 0.28633 0.28869 0.29137 0.31178 0.31777 0.33588 0.33859 0.33961 0.34004 0.34076 0.34126 0.34165 0.34285 0.34954 0.35056 0.35134 0.35303 0.35756 0.36203 0.36594 0.42301 0.42835 0.44856 0.45516 0.46108 0.46839 0.49299 0.51156 0.51837 0.52601 0.55486 0.64689 0.89342 RFO step: Lambda=-5.86817071D-08. 1 2 3 0.00134519 0.00000127 0.00000000 0.00000098 0.00000032 0.00000032 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 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 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 2.65452 1.88386 2.37027 2.54895 2.61471 2.91784 2.91358 2.09513 2.09046 2.88782 2.08864 2.09257 2.91132 2.09467 2.08970 2.73957 2.66909 2.87903 2.08703 2.09693 2.73553 2.83196 2.73694 2.71181 2.70553 2.64050 2.06489 2.63620 2.06760 2.70373 2.07035 2.07002 1.89101 2.08191 1.92576 1.92411 1.90200 1.90771 1.93674 1.86672 1.98766 1.92041 1.90489 1.92001 1.88666 1.83781 1.91057 1.90965 1.93642 1.92382 1.91576 1.86732 2.08903 2.14200 2.05215 1.98889 1.95420 1.90812 1.88236 1.87634 1.84706 2.15130 2.00562 2.12613 2.10484 2.11872 2.05948 2.03848 2.17976 2.06467 2.13704 2.05191 2.09424 2.10301 2.08902 2.09093 2.10482 1.96902 2.20882 2.10116 2.04713 2.13490 2.11136 2.08635 2.08546 2.09191 2.10056 2.09071 -0.01924 -3.12848 0.02158 -3.10254 0.00222 -3.13918 -0.85302 -3.01790 1.25682 1.25582 -0.90905 -2.91752 -2.98362 1.13469 -0.87378 1.11232 -0.99761 -3.05394 -1.00630 -3.11623 1.11063 -3.06088 1.11237 -0.94396 0.31337 -2.82441 2.47846 -0.65932 -1.80662 1.33878 -0.82224 -2.96455 1.27753 1.27908 -0.86323 -2.90434 -2.95160 1.18928 -0.85182 3.12968 -0.03057 -0.01553 3.10741 3.12363 0.00063 -0.01423 -3.13723 -2.86424 0.29455 -0.68313 2.47567 1.30144 -1.82296 0.03531 -3.13193 -3.12426 -0.00831 -0.80235 2.37391 2.35737 -0.74956 -0.03003 3.11136 3.13545 -0.00634 -3.10893 0.05596 0.00667 -3.11162 -3.13938 0.00183 0.00240 -3.13957 -0.00306 -3.13902 3.11521 -0.02075 0.00136 3.14142 -3.13983 0.00023 -0.00107 -3.14113 3.13489 -0.00517 0.00004 0.00000 0.00001 0.00002 -0.00004 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00004 0.00000 0.00000 -0.00001 0.00001 -0.00003 0.00001 -0.00002 -0.00003 0.00002 -0.00001 0.00002 0.00000 -0.00003 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00002 -0.00003 0.00004 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00005 0.00004 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00001 -0.00002 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 0.00021 -0.00004 0.00002 0.00006 -0.00007 0.00006 -0.00002 0.00002 0.00001 -0.00003 -0.00006 0.00004 0.00008 0.00002 0.00001 0.00000 0.00024 0.00006 0.00001 -0.00003 0.00008 -0.00010 0.00014 -0.00003 -0.00003 0.00012 0.00000 0.00009 0.00000 -0.00003 0.00002 0.00000 -0.00015 0.00004 -0.00007 -0.00001 -0.00003 0.00009 0.00002 0.00001 -0.00011 0.00013 -0.00012 0.00008 0.00002 0.00001 0.00010 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0.00021 0.00006 0.00030 -0.00023 0.00019 -0.00003 -0.00021 -0.00006 0.00000 -0.00024 0.00024 -0.00012 0.00006 0.00006 0.00005 -0.00001 -0.00003 -0.00002 0.00003 -0.00002 0.00003 0.00007 -0.00010 -0.00024 0.00005 0.00020 0.00005 0.00011 -0.00016 0.00000 -0.00012 0.00012 -0.00003 -0.00010 0.00012 0.00030 0.00006 -0.00004 -0.00021 -0.00020 -0.00027 -0.00167 -0.00176 -0.00176 -0.00159 -0.00167 -0.00168 -0.00155 -0.00163 -0.00164 -0.00005 -0.00007 0.00002 -0.00005 -0.00006 0.00003 -0.00019 -0.00020 -0.00011 0.00139 0.00156 0.00149 0.00165 0.00164 0.00181 0.00194 0.00193 0.00201 0.00188 0.00187 0.00195 0.00177 0.00176 0.00184 0.00041 0.00058 0.00025 0.00042 -0.00038 -0.00073 -0.00022 -0.00057 -0.00210 -0.00226 -0.00220 -0.00236 -0.00238 -0.00254 0.00000 0.00028 0.00033 0.00062 0.00128 0.00104 0.00094 0.00069 0.00022 0.00029 -0.00004 0.00003 -0.00037 -0.00036 -0.00008 -0.00007 0.00009 0.00006 0.00003 0.00000 0.00008 0.00007 0.00008 0.00006 -0.00003 -0.00007 0.00001 -0.00003 -0.00003 0.00001 -0.00001 0.00003 2.65482 1.88387 2.37028 2.54900 2.61464 2.91783 2.91354 2.09514 2.09047 2.88776 2.08855 2.09264 2.91140 2.09468 2.08970 2.73955 2.66922 2.87911 2.08705 2.09688 2.73562 2.83183 2.73705 2.71178 2.70548 2.64058 2.06487 2.63626 2.06760 2.70366 2.07036 2.07002 1.89081 2.08194 1.92558 1.92412 1.90199 1.90787 1.93674 1.86676 1.98746 1.92054 1.90472 1.92011 1.88679 1.83784 1.91073 1.90952 1.93651 1.92382 1.91569 1.86727 2.08876 2.14221 2.05221 1.98919 1.95398 1.90831 1.88232 1.87614 1.84701 2.15130 2.00538 2.12637 2.10473 2.11878 2.05954 2.03853 2.17975 2.06464 2.13702 2.05194 2.09422 2.10304 2.08909 2.09082 2.10458 1.96907 2.20902 2.10121 2.04724 2.13474 2.11136 2.08623 2.08558 2.09189 2.10047 2.09083 -0.01894 -3.12842 0.02154 -3.10275 0.00202 -3.13945 -0.85470 -3.01966 1.25505 1.25424 -0.91072 -2.91920 -2.98517 1.13305 -0.87542 1.11227 -0.99768 -3.05392 -1.00634 -3.11629 1.11065 -3.06107 1.11217 -0.94407 0.31476 -2.82286 2.47995 -0.65767 -1.80497 1.34059 -0.82030 -2.96262 1.27955 1.28095 -0.86137 -2.90239 -2.94983 1.19104 -0.84998 3.13008 -0.02999 -0.01528 3.10783 3.12325 -0.00010 -0.01445 -3.13780 -2.86633 0.29230 -0.68533 2.47330 1.29905 -1.82550 0.03530 -3.13165 -3.12392 -0.00769 -0.80106 2.37495 2.35832 -0.74886 -0.02981 3.11165 3.13541 -0.00632 -3.10930 0.05560 0.00659 -3.11169 -3.13929 0.00189 0.00243 -3.13958 -0.00297 -3.13895 3.11529 -0.02069 0.00133 3.14135 -3.13982 0.00019 -0.00110 -3.14112 3.13488 -0.00515 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000012 0.007063 0.001345 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.278183e-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 1 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 10 10 11 11 12 13 13 15 15 16 16 17 14 30 14 9 12 5 6 18 19 7 20 21 8 22 23 9 10 9 24 25 11 14 12 13 15 16 26 17 27 17 28 29 1.4047 0.9969 1.2543 1.3488 1.3836 1.5441 1.5418 1.1087 1.1062 1.5282 1.1053 1.1073 1.5406 1.1085 1.1058 1.4497 1.4124 1.5235 1.1044 1.1096 1.4476 1.4986 1.4483 1.435 1.4317 1.3973 1.0927 1.395 1.0941 1.4308 1.0956 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 9 5 5 5 6 6 18 4 4 4 7 7 20 4 4 4 8 8 22 5 5 9 6 6 6 9 9 24 3 3 7 7 7 11 10 10 12 3 3 11 11 11 16 1 1 2 12 12 17 13 13 17 15 15 16 1 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 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 30 12 6 18 19 18 19 19 7 20 21 20 21 21 8 22 23 22 23 23 9 10 10 9 24 25 24 25 25 7 8 8 11 14 14 12 13 13 11 15 15 16 26 26 2 10 10 17 27 27 17 28 28 16 29 29 108.3467 119.2846 110.3379 110.2436 108.9768 109.3038 110.9672 106.9553 113.8844 110.0315 109.1419 110.0083 108.0978 105.299 109.4675 109.415 110.9487 110.2269 109.7651 106.9898 119.6927 122.7275 117.5795 113.9548 111.9676 109.3273 107.851 107.5065 105.8289 123.2605 114.9135 121.8182 120.5987 121.3936 117.9994 116.7964 124.891 118.2969 122.4434 117.5655 119.9911 120.4934 119.6919 119.8012 120.5976 112.8168 126.556 120.3877 117.2916 122.3207 120.9721 119.5392 119.4879 119.8577 120.3533 119.7889 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 30 30 12 12 9 9 6 6 6 18 18 18 19 19 19 5 5 5 18 18 18 19 19 19 4 4 20 20 21 21 4 4 4 22 22 22 23 23 23 5 5 10 10 5 5 9 9 6 6 24 24 25 25 7 7 14 14 7 7 11 11 10 10 13 13 10 10 12 12 3 3 11 11 11 11 26 26 12 12 27 27 13 13 28 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 14 14 9 9 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 9 9 9 9 9 9 11 11 11 11 14 14 14 14 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 2 10 7 8 11 15 7 20 21 7 20 21 7 20 21 8 22 23 8 22 23 8 22 23 9 10 9 10 9 10 9 24 25 9 24 25 9 24 25 3 8 3 8 11 14 11 14 3 7 3 7 3 7 12 13 12 13 1 2 1 2 3 15 3 15 16 26 16 26 17 27 17 27 17 28 17 28 16 29 16 29 15 29 15 -1.1023 -179.2489 1.2362 -177.7624 0.1272 -179.8618 -48.8747 -172.9128 72.0103 71.9534 -52.0847 -167.1616 -170.949 65.0129 -50.064 63.7315 -57.1589 -174.9778 -57.6565 -178.5469 63.6342 -175.3754 63.7342 -54.0848 17.9549 -161.827 142.0055 -37.7764 -103.5116 76.7065 -47.1107 -169.8561 73.1973 73.2857 -49.4597 -166.4063 -169.114 68.1406 -48.806 179.3173 -1.7515 -0.8897 178.0415 178.9708 0.0361 -0.8154 -179.7501 -164.1087 16.8767 -39.1403 141.8452 74.5667 -104.4478 2.023 -179.4462 -179.0068 -0.4761 -45.971 136.0151 135.0675 -42.9464 -1.7207 178.268 179.6479 -0.3634 -178.1284 3.2065 0.3822 -178.2829 -179.8731 0.105 0.1376 -179.8842 -0.1751 -179.8524 178.4885 -1.1887 0.0779 179.99 -179.8991 0.013 -0.0612 -179.9737 179.6162 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 214.1552999999999 AuxInfo=1/0/N:16,4,17,6,13,5,15,8,11,7,12,9,10,14,3,1,2/CRV:1.3,3.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.1/rA:30OO1N2CCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s3s7s8;s7;s10;s3s11;s11;s1s2s10;s12;s13;s15s16;s4;s4;s5;s5;s6;s6;s8;s8;s13;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.272980 0.000000 4.901966 5.055857 0.000000 4.877691 4.800715 4.235496 0.000000 3.360583 3.427868 3.799013 1.528199 0.000000 5.539586 5.817087 3.745484 1.524058 2.508581 0.000000 3.172871 3.261143 2.417397 2.530709 1.503871 2.870938 0.000000 5.574763 5.711928 2.427730 2.503371 2.978560 1.526996 2.525212 0.000000 4.381117 4.525166 1.357858 2.886872 2.538867 2.532694 1.392812 1.506103 0.000000 2.341410 2.392538 2.775170 3.818936 2.513289 4.255516 1.394840 3.781406 2.381307 0.000000 3.198723 3.279245 2.405593 4.948706 3.805178 5.099753 2.428694 4.253493 2.749179 1.400263 0.000000 4.422365 4.552987 1.345397 5.075667 4.275540 4.849623 2.772170 3.678180 2.331177 2.406174 1.407149 0.000000 3.422395 3.448063 3.679791 6.227595 4.962768 6.476924 3.722792 5.657567 4.154103 2.449811 1.405330 2.440052 0.000000 1.357249 1.229448 4.239813 4.354392 2.861621 5.135823 2.464366 4.989486 3.724954 1.464796 2.485401 3.758269 2.878276 0.000000 5.479541 5.610004 2.371863 6.428754 5.667682 6.089702 4.164313 4.797091 3.609767 3.670476 2.400795 1.392232 2.773172 4.886065 0.000000 4.733101 4.782003 4.166175 7.371386 6.207593 7.445902 4.855927 6.435523 4.985235 3.716969 2.427389 2.820976 1.391868 4.270119 2.412405 0.000000 5.617561 5.714575 3.656912 7.455777 6.501195 7.278796 5.030267 6.073524 4.766028 4.187921 2.787857 2.434861 2.402705 5.101296 1.396766 1.389101 0.000000 5.441837 4.903863 4.398377 1.097572 2.162936 2.154327 2.907458 2.730371 3.153026 4.116026 5.163654 5.239229 6.422460 4.676679 6.544468 7.523906 7.574728 0.000000 5.295730 5.316098 5.287119 1.095726 2.159498 2.163288 3.457619 3.459097 3.931174 4.651638 5.875732 6.100046 7.097838 4.941641 7.466028 8.300395 8.459181 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0.000000 4.141862 2.991472 3.762015 6.372179 5.136149 6.635230 3.827527 5.770285 4.252072 2.555646 1.435028 2.475368 0.000000 1.404709 1.254293 4.344517 4.511330 3.019270 5.309295 2.538889 5.136027 3.844360 1.498608 2.525506 3.834798 2.975591 0.000000 6.028053 5.451777 2.407841 6.492308 5.777242 6.155687 4.252136 4.824487 3.647388 3.787269 2.494082 1.431704 2.844357 5.018598 0.000000 5.506765 4.317704 4.214153 7.479120 6.354993 7.559726 4.940964 6.500836 5.044892 3.814535 2.459006 2.831544 1.397290 4.372240 2.445496 0.000000 6.328417 5.399077 3.690542 7.538197 6.633339 7.360134 5.120375 6.108414 4.808956 4.306462 2.861795 2.452846 2.461120 5.234272 1.395014 1.430754 0.000000 4.921091 5.642828 4.361295 1.108696 2.190429 2.176357 2.935679 2.728250 3.137595 4.150937 5.196638 5.232481 6.506682 4.802354 6.550137 7.567988 7.594100 0.000000 4.717945 6.090358 5.314583 1.106225 2.172261 2.195795 3.506705 3.489382 3.969980 4.727956 5.980126 6.167898 7.268706 5.107608 7.554971 8.437871 8.570494 1.779966 0.000000 2.583884 3.578064 4.567849 2.185143 1.105263 3.491705 2.170884 3.954232 3.407906 2.769180 4.173689 4.868477 5.224284 2.722291 6.284847 6.529290 6.990588 2.480262 2.542465 0.000000 2.569671 4.368136 4.363635 2.175230 1.107342 2.866803 2.147753 3.562754 3.165877 2.981919 4.307721 4.816171 5.453584 3.200425 6.219684 6.688991 7.024106 3.089668 2.433616 1.758886 0.000000 5.055279 6.573847 4.066259 2.177613 2.744946 1.108452 3.184197 2.186995 2.941286 4.493558 5.371705 5.132236 6.749332 5.373456 6.356165 7.681706 7.518194 3.091689 2.553875 3.787916 2.635480 0.000000 6.252500 7.447116 4.588216 2.195255 3.501610 1.105821 4.005385 2.179107 3.504838 5.416399 6.239838 5.831976 7.669572 6.365821 6.994506 8.546406 8.257089 2.551182 2.514953 4.349939 3.830885 1.779842 0.000000 6.126321 6.950842 2.552052 3.490319 3.942322 2.205935 3.399580 1.104410 2.138317 4.535971 4.781561 3.908708 6.163794 5.885382 4.792713 6.722357 6.141877 3.787949 4.361887 4.951183 4.307754 2.491477 2.599321 0.000000 6.067749 6.542685 2.794732 2.862541 3.574564 2.176316 3.187615 1.109646 2.137641 4.374832 4.762332 4.064083 6.151422 5.638511 5.062029 6.814461 6.355054 2.628923 3.828945 4.332709 4.333757 3.089417 2.439405 1.766235 0.000000 3.776919 2.303939 4.663325 6.671713 5.308250 7.135520 4.215063 6.450701 4.933766 2.815041 2.192419 3.469578 1.092692 2.641675 3.936732 2.159635 3.448768 6.823605 7.466571 5.201815 5.554433 7.219639 8.196024 6.946455 6.851869 0.000000 6.908081 6.469209 2.586211 6.820447 6.319544 6.270639 4.836171 4.829267 3.932974 4.629905 3.466966 2.164116 3.937886 5.962403 1.094125 3.455088 2.185244 6.848323 7.899386 6.932499 6.780651 6.496608 6.987948 4.594918 4.981721 5.030327 0.000000 6.132486 4.746881 5.309470 8.473079 7.284984 8.617284 5.926826 7.588515 6.121220 4.709078 3.449701 3.927088 2.159213 5.019627 3.432278 1.095584 2.188731 8.554869 9.402390 7.371158 7.580846 8.718373 9.616761 7.814890 7.893917 2.480578 4.359631 0.000000 7.393548 6.402486 4.571890 8.562608 7.706647 8.305670 6.186777 6.990102 5.775969 5.401806 3.957084 3.449256 3.445987 6.303356 2.165730 2.191853 1.095408 8.594116 9.608707 8.078866 8.093314 8.461152 9.159472 6.922166 7.187704 4.342615 2.533624 2.514255 0.000000 0.996898 2.360793 6.015596 5.141196 3.669606 6.096731 3.892485 6.359576 5.301588 3.271952 4.371426 5.639261 4.662098 1.961779 6.825171 6.020399 6.987059 5.636179 5.354106 3.183206 3.363150 5.939271 7.103012 7.109894 6.984071 4.082528 7.755486 6.510071 8.027820 0.000000 0.6978808 0.4094105 0.2671108 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= 193 193 193 193 193 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 8256 NPrTT= 42591 LenC2= 7583 LenP2D= 25571. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 5.32D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 192 192 192 192 192 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -745.215093155224 -745.217584389947 -0.002491234723 -745.409906363116 -0.192321973169 -744.668382125222 0.741524237894 -745.460384576201 -0.792002450979 -745.525648008269 -0.065263432067 -745.529673896248 -0.004025887980 -745.529981687815 -0.000307791566 -745.530054057024 -0.000072369209 -745.530057095760 -0.000003038737 -745.529925869340 0.000131226420 -745.529926109660 -0.000000240320 -745.529926112029 -0.000000002369 -745.529926288254 -0.000000176225 -745.529926317876 -0.000000029622 -745.529926319578 -0.000000001701 -745.529926319583 -0.000000000005 -745.529926319616 -0.000000000033 -745.529926319627 -0.000000000011 -745.529926320 19 7.431156593359e+02 -4.077192198516e+03 1.418879426417e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 402653184 MDV= 216146504 LenX= 216146504 LenY= 216107647 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.35887221e-01 5.48909065e-01 -5.78028780e-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 8 8 7 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 -0.000732718 -0.002049524 -0.029968999 -0.000007265 0.023380952 0.029046643 -0.031208701 -0.019058702 -0.001813082 -0.003735085 0.000198726 -0.000794221 -0.007227708 -0.000628293 0.003311283 -0.002712224 -0.000894795 0.001008851 0.001537279 0.028752344 -0.000937732 -0.002949231 -0.002260559 -0.005055215 0.007984982 -0.037083471 0.003057932 -0.016462444 -0.006076476 -0.003286259 0.005406369 0.022426125 0.000358295 0.001939177 -0.000184425 0.000998216 0.021866702 0.008020498 -0.000438645 0.002017397 -0.007541760 0.002578570 0.031312234 -0.022785974 -0.000304927 0.000068577 0.026177927 0.000055529 -0.004173292 -0.027540580 -0.000120419 -0.000344771 -0.001254249 0.006748567 -0.005513947 0.004209166 -0.000569293 0.003727815 0.007456358 0.001394346 -0.000939814 0.004704737 -0.006123088 -0.000256715 0.001051041 -0.007047977 -0.005425232 -0.004162022 0.000326910 0.004447053 -0.005548142 -0.000258912 -0.000511153 -0.004308780 0.006326947 -0.003741291 0.006111961 0.000345705 -0.004427623 -0.004057986 0.000079547 0.005454148 0.003735902 0.000039920 0.004768535 -0.004127766 -0.000009141 -0.000161056 0.013337767 0.001050651 0.037083471 0.011180673 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -745.548022632548 -745.548033063040 -0.000010430493 -745.548031554708 0.000001508333 -745.548033242398 -0.000001687691 -745.548033283560 -0.000000041161 -745.548033287651 -0.000000004091 -745.548033288161 -0.000000000511 -745.548033288202 -0.000000000040 -745.548033288212 -0.000000000010 -745.548033288 9 7.418933715493e+02 -4.035448466877e+03 1.398856432274e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 402653184 MDV= 216146504 LenX= 216146504 LenY= 216107647 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= 19306 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 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 H 1S 2S 19 H 1S 2S 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 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 H 1S|2S|19 H 1S|2S|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 1.13239 0.85935 0.95457 0.89868 1.21025 1.04710 1.18263 0.44049 0.26399 0.42424 1.13254 0.85914 0.97553 0.87128 1.06924 1.21748 1.08505 0.33088 0.35087 0.34314 1.15976 0.83023 0.88446 0.78600 0.93131 1.16536 0.82729 -0.14536 0.28988 0.27536 1.17428 0.81425 0.72032 0.64297 0.88720 0.87018 0.90270 0.16007 0.07011 0.17658 1.17424 0.81416 0.72197 0.65059 0.84973 0.90420 0.92961 0.07721 0.15928 0.21523 1.17428 0.81428 0.72165 0.63067 0.88604 0.87244 0.90305 0.14629 0.07961 0.18250 1.17440 0.81370 0.75263 0.46367 0.91558 0.90951 0.74508 -0.12192 -0.05448 0.20404 1.17425 0.81415 0.72423 0.63837 0.85870 0.89956 0.92382 0.05543 0.17156 0.21090 1.17444 0.81382 0.76410 0.44421 0.89670 0.90279 0.74601 -0.02997 0.15404 0.23243 1.17430 0.81378 0.74793 0.47317 0.93646 0.87175 0.80663 -0.12918 -0.05906 0.22636 1.17433 0.81375 0.75187 0.46793 0.91905 0.91281 0.77658 -0.14139 -0.16561 0.21705 1.17436 0.81378 0.76478 0.39667 0.89454 0.90823 0.78236 0.04081 0.12175 0.21663 1.17436 0.81398 0.75190 0.57001 0.90431 0.96087 0.75391 0.01319 0.18250 0.23407 1.17464 0.81372 0.80038 0.31956 0.75685 0.92027 0.75640 0.14636 0.15949 0.10845 1.17440 0.81399 0.75583 0.54537 0.91449 0.94760 0.74774 0.01072 0.17703 0.23159 1.17441 0.81409 0.75437 0.54538 0.94155 0.91441 0.74671 0.12649 -0.00765 0.24739 1.17442 0.81413 0.75542 0.54737 0.93961 0.91640 0.74762 0.09274 -0.00124 0.24605 0.51319 0.28077 0.51451 0.27385 0.51375 0.25959 0.50907 0.24115 0.51333 0.27818 0.51490 0.27033 0.51033 0.24282 0.50947 0.25822 0.51237 0.21830 0.51237 0.22213 0.51562 0.25460 0.51542 0.25147 0.47188 0.14577 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 O O N 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 -0.413685 -0.235145 -0.004275 -0.418666 -0.496226 -0.410819 0.197795 -0.470970 -0.098575 0.137854 0.273627 -0.113903 -0.359112 0.043898 -0.318770 -0.257153 -0.232496 0.206038 0.211645 0.226657 0.249788 0.208485 0.214770 0.246849 0.232308 0.269335 0.265502 0.229787 0.233111 0.382347 0.00000 -6.64389826e-01 3.55517771e-01 -3.67871628e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6887 0.9036 -0.9350 2.1313 -83.7553 -95.2567 -102.8590 -4.4059 -1.6149 -5.2075 10.2017 -1.2997 -8.9020 -4.4059 -1.6149 -5.2075 41.7997 32.3828 5.9438 -9.4877 -14.4965 2.8478 -7.2206 -1.6236 -22.0297 -4.0093 -3088.4565 -1622.1588 -196.9886 -23.0774 -35.9955 -109.9807 -84.7807 -48.0388 18.0962 -806.6890 -631.4022 -339.1745 -0.9209 -24.7194 5.0330 0 -745.5480333 7.107E-9 2.603E-5 7.5847494,-0.9663028,-6.6184466,-3.2756708,-1.2006036,-3.8716153 C01 [X(C14H13N1O2)] -0.6643898 0.3555178 -0.3678716 @ -0.000043064 0.000045991 -0.000020139 -0.000029752 0.000027946 0.000010941 0.000044766 0.000004621 0.000008244 -0.000010681 -0.000013439 -0.000009942 0.000024706 -0.000004078 0.000025753 -0.000002939 -0.000000235 -0.000001125 -0.000005334 -0.000032023 -0.000001492 0.000004959 -0.000012511 0.000003669 -0.000036884 0.000045964 0.000025807 -0.000002876 0.000080739 0.000047722 0.000019574 0.000002094 -0.000023797 -0.000007193 -0.000047319 -0.000002255 -0.000055086 0.000015552 0.000011163 0.000077398 -0.000094576 -0.000041794 -0.000051281 0.000022966 0.000011118 0.000024942 -0.000044658 0.000008568 0.000035209 0.000047357 0.000003635 0.000001180 -0.000000642 -0.000006090 0.000004251 -0.000006107 -0.000003750 -0.000011199 -0.000019681 -0.000021201 -0.000015696 -0.000015503 -0.000022935 -0.000002847 -0.000010507 0.000002507 0.000008987 -0.000007073 0.000001399 -0.000002362 0.000001925 -0.000007815 0.000018739 -0.000004106 -0.000008962 0.000007464 -0.000000954 -0.000007304 0.000019127 0.000004275 0.000008388 -0.000008382 0.000017936 0.000004093 -0.000006511 0.000003373 0.000009440 0.000000785 -0.000007325 -0.000003846 214.1552999999999 AuxInfo=1/0/N:16,4,17,6,13,5,15,8,11,7,12,9,10,14,3,1,2/CRV:1.3,3.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.1/rA:30OO1N2CCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s3s7s8;s7;s10;s3s11;s11;s1s2s10;s12;s13;s15s16;s4;s4;s5;s5;s6;s6;s8;s8;s13;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000096891 EM64L-G09RevD.01 28-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C14H13NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 214.1552999999999 0 1 AuxInfo=1/0/N:16,4,17,6,13,5,15,8,11,7,12,9,10,14,3,1,2/CRV:1.3,3.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.1/rA:30OO1N2CCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s3s7s8;s7;s10;s3s11;s11;s1s2s10;s12;s13;s15s16;s4;s4;s5;s5;s6;s6;s8;s8;s13;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12304.inp" -scrdir="/scratch/" chk=000096891-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000096891 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 16 16 14 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 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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| 0.000213 0.000044 0.059794 0.015696 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.489463e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1149.1505868420 196 460 196 60 60 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 30 30 30 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 0 214.1552999999999 AuxInfo=1/0/N:16,4,17,6,13,5,15,8,11,7,12,9,10,14,3,1,2/CRV:1.3,3.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.1/rA:30OO1N2CCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s3s7s8;s7;s10;s3s11;s11;s1s2s10;s12;s13;s15s16;s4;s4;s5;s5;s6;s6;s8;s8;s13;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.310868 0.000000 5.068087 5.182035 0.000000 4.376961 5.518457 4.241419 0.000000 2.854941 4.095583 3.835415 1.544055 0.000000 5.212764 6.422201 3.764978 1.541802 2.532994 0.000000 2.946767 3.620183 2.462920 2.574911 1.528170 2.944150 0.000000 5.403580 6.173314 2.423183 2.516716 3.010378 1.540602 2.598409 0.000000 4.333181 4.842776 1.348844 2.905464 2.575226 2.569146 1.449718 1.523518 0.000000 2.419029 2.461342 2.846170 3.886061 2.581492 4.350351 1.412419 3.864282 2.447980 0.000000 3.614915 3.052975 2.482391 5.034286 3.906637 5.214320 2.484332 4.341884 2.820785 1.447581 0.000000 4.782875 4.459473 1.383647 5.121153 4.346994 4.915734 2.820871 3.716629 2.357897 2.466476 1.448328 0.000000 4.141862 2.991472 3.762015 6.372179 5.136149 6.635231 3.827527 5.770286 4.252072 2.555646 1.435029 2.475368 0.000000 1.404710 1.254293 4.344517 4.511329 3.019270 5.309295 2.538889 5.136027 3.844360 1.498608 2.525506 3.834798 2.975591 0.000000 6.028054 5.451777 2.407841 6.492309 5.777242 6.155688 4.252136 4.824488 3.647388 3.787269 2.494082 1.431704 2.844357 5.018598 0.000000 5.506765 4.317704 4.214153 7.479120 6.354993 7.559726 4.940964 6.500836 5.044892 3.814535 2.459006 2.831544 1.397290 4.372240 2.445496 0.000000 6.328417 5.399077 3.690542 7.538197 6.633339 7.360134 5.120375 6.108415 4.808956 4.306463 2.861795 2.452846 2.461120 5.234272 1.395014 1.430754 0.000000 4.921091 5.642829 4.361296 1.108697 2.190430 2.176357 2.935680 2.728251 3.137595 4.150937 5.196639 5.232482 6.506683 4.802354 6.550138 7.567989 7.594100 0.000000 4.717944 6.090359 5.314583 1.106225 2.172260 2.195795 3.506705 3.489382 3.969980 4.727955 5.980126 6.167897 7.268706 5.107608 7.554971 8.437870 8.570494 1.779966 0.000000 2.583884 3.578064 4.567849 2.185143 1.105263 3.491706 2.170884 3.954232 3.407906 2.769180 4.173689 4.868477 5.224283 2.722290 6.284846 6.529290 6.990587 2.480262 2.542465 0.000000 2.569671 4.368137 4.363635 2.175229 1.107341 2.866803 2.147753 3.562754 3.165877 2.981919 4.307721 4.816171 5.453585 3.200426 6.219685 6.688991 7.024106 3.089668 2.433615 1.758886 0.000000 5.055279 6.573848 4.066259 2.177613 2.744946 1.108452 3.184197 2.186994 2.941286 4.493558 5.371705 5.132235 6.749332 5.373456 6.356165 7.681706 7.518194 3.091689 2.553875 3.787916 2.635481 0.000000 6.252500 7.447117 4.588216 2.195255 3.501609 1.105820 4.005385 2.179107 3.504838 5.416398 6.239838 5.831975 7.669572 6.365821 6.994507 8.546406 8.257089 2.551182 2.514953 4.349939 3.830884 1.779841 0.000000 6.126321 6.950842 2.552052 3.490319 3.942322 2.205935 3.399580 1.104409 2.138316 4.535970 4.781561 3.908707 6.163794 5.885382 4.792713 6.722356 6.141877 3.787949 4.361887 4.951183 4.307754 2.491477 2.599321 0.000000 6.067749 6.542686 2.794731 2.862541 3.574564 2.176316 3.187615 1.109645 2.137641 4.374831 4.762331 4.064082 6.151421 5.638510 5.062029 6.814461 6.355054 2.628923 3.828945 4.332709 4.333756 3.089417 2.439405 1.766234 0.000000 3.776919 2.303939 4.663325 6.671713 5.308250 7.135520 4.215063 6.450701 4.933766 2.815041 2.192419 3.469578 1.092692 2.641675 3.936731 2.159635 3.448768 6.823605 7.466570 5.201815 5.554433 7.219639 8.196024 6.946455 6.851869 0.000000 6.908081 6.469209 2.586211 6.820447 6.319544 6.270639 4.836171 4.829268 3.932974 4.629905 3.466965 2.164116 3.937886 5.962403 1.094126 3.455088 2.185244 6.848324 7.899385 6.932499 6.780651 6.496607 6.987948 4.594917 4.981720 5.030327 0.000000 6.132486 4.746881 5.309470 8.473079 7.284984 8.617284 5.926825 7.588516 6.121220 4.709078 3.449701 3.927089 2.159213 5.019627 3.432278 1.095584 2.188731 8.554870 9.402389 7.371158 7.580846 8.718373 9.616761 7.814890 7.893916 2.480578 4.359631 0.000000 7.393548 6.402487 4.571890 8.562608 7.706647 8.305670 6.186777 6.990103 5.775969 5.401806 3.957084 3.449257 3.445987 6.303356 2.165729 2.191853 1.095408 8.594116 9.608707 8.078866 8.093314 8.461152 9.159472 6.922166 7.187704 4.342615 2.533624 2.514256 0.000000 0.996898 2.360793 6.015596 5.141197 3.669607 6.096731 3.892485 6.359576 5.301588 3.271952 4.371426 5.639261 4.662098 1.961780 6.825171 6.020399 6.987059 5.636180 5.354106 3.183206 3.363150 5.939272 7.103012 7.109894 6.984070 4.082528 7.755487 6.510070 8.027820 0.000000 C14H13NO2 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 0 214.1552999999999 AuxInfo=1/0/N:16,4,17,6,13,5,15,8,11,7,12,9,10,14,3,1,2/CRV:1.3,3.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.1/rA:30OO1N2CCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s3s7s8;s7;s10;s3s11;s11;s1s2s10;s12;s13;s15s16;s4;s4;s5;s5;s6;s6;s8;s8;s13;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6978807 0.4094104 0.2671108 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= 8256 NPrTT= 42591 LenC2= 7583 LenP2D= 25571. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 5.32D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 192 192 192 192 192 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -745.246135650005 -745.341658558503 -0.095522908498 -745.386476075474 -0.044817516971 -744.889932860581 0.496543214893 -745.507557633096 -0.617624772515 -745.542765351177 -0.035207718081 -745.547734188095 -0.004968836918 -745.547978523259 -0.000244335165 -745.548035027946 -0.000056504686 -745.548039810891 -0.000004782945 -745.548005327534 0.000034483357 -745.548005358260 -0.000000030725 -745.548005499466 -0.000000141207 -745.548005684488 -0.000000185021 -745.548005711627 -0.000000027140 -745.548005713108 -0.000000001481 -745.548005713143 -0.000000000035 -745.548005713182 -0.000000000039 -745.548005713160 0.000000000021 -745.548005713 19 7.418935302685e+02 -4.035448567525e+03 1.398856444701e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329593. IVT= 136534 IEndB= 136534 NGot= 939524096 MDV= 753017092 LenX= 753017092 LenY= 752978235 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= 19306 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190201980. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 8.77D-15 1.08D-09 XBig12= 6.10D+02 1.62D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.77D-15 1.08D-09 XBig12= 1.80D+02 2.80D+00. 90 vectors produced by pass 2 Test12= 8.77D-15 1.08D-09 XBig12= 7.24D-01 8.65D-02. 90 vectors produced by pass 3 Test12= 8.77D-15 1.08D-09 XBig12= 3.14D-04 1.35D-03. 64 vectors produced by pass 4 Test12= 8.77D-15 1.08D-09 XBig12= 4.98D-08 1.38D-05. 8 vectors produced by pass 5 Test12= 8.77D-15 1.08D-09 XBig12= 5.32D-12 1.71D-07. 3 vectors produced by pass 6 Test12= 8.77D-15 1.08D-09 XBig12= 1.40D-15 2.97D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 435 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 240.050 4.597 176.556 2.626 -1.427 85.268 468.684 -1.306 363.237 17.288 -10.158 152.507 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1935.300S 2017-06-28T21:55:01.000+02:00 -18.82070 -18.77812 -13.99835 -10.05059 -9.94951 -9.94402 -9.94374 -9.93726 -9.93262 -9.91313 -9.91286 -9.90956 -9.90753 -9.90607 -9.89939 -9.89849 -9.89770 -1.02777 -0.94566 -0.87197 -0.77879 -0.76826 -0.73600 -0.68914 -0.68164 -0.66046 -0.62915 -0.59280 -0.57247 -0.54813 -0.53846 -0.51603 -0.48169 -0.47170 -0.45608 -0.42658 -0.41536 -0.40983 -0.40724 -0.39953 -0.39590 -0.38725 -0.38185 -0.37054 -0.35685 -0.35339 -0.34931 -0.33595 -0.32625 -0.31701 -0.29951 -0.29096 -0.28912 -0.28550 -0.28120 -0.27332 -0.24340 -0.22542 -0.21055 -0.20464 -0.10542 -0.05773 -0.05047 -0.01228 0.02924 0.03832 0.08599 0.10001 0.10441 0.11829 0.12082 0.12209 0.12492 0.13447 0.13917 0.14669 0.15272 0.15461 0.16700 0.18095 0.18238 0.18495 0.19772 0.20085 0.20978 0.21238 0.21923 0.22538 0.23651 0.24690 0.25470 0.25926 0.26087 0.27132 0.27652 0.28874 0.29321 0.30181 0.30750 0.31522 0.32256 0.33024 0.33998 0.34177 0.34658 0.35986 0.36734 0.37046 0.37352 0.37926 0.38050 0.39179 0.39856 0.40565 0.41109 0.42885 0.43641 0.44445 0.44587 0.45475 0.46277 0.47194 0.48627 0.49545 0.50629 0.53111 0.53871 0.54199 0.55717 0.56604 0.57171 0.59456 0.59774 0.60759 0.61855 0.63537 0.66992 0.68363 0.69155 0.71360 0.73271 0.75231 0.77523 0.78717 0.81753 0.83288 0.85258 0.86464 0.88720 0.89551 0.92596 0.94823 0.94948 0.96423 0.98030 0.99014 0.99940 1.01382 1.04155 1.06637 1.09635 1.12219 1.13686 1.14263 1.14734 1.16669 1.19055 1.19636 1.21261 1.24361 1.26439 1.30444 1.32443 1.42201 1.43607 1.46752 1.51993 1.57685 1.70863 22.28316 22.47188 22.50968 22.54783 22.57252 22.60865 22.61124 22.63064 22.67259 22.68298 22.68656 22.70197 22.76796 22.80792 31.57633 41.43836 41.53679 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 O O N 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 -0.413659 -0.235137 -0.004277 -0.418447 -0.496317 -0.410901 0.197818 -0.470954 -0.098571 0.137820 0.273703 -0.113887 -0.359136 0.043870 -0.318779 -0.257167 -0.232493 0.205965 0.211614 0.226665 0.249799 0.208485 0.214768 0.246853 0.232298 0.269327 0.265500 0.229788 0.233106 0.382346 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 N C C C C C C C C C C C C C C -0.031313 -0.235137 -0.004277 -0.000868 -0.019853 0.012352 0.197818 0.008197 -0.098571 0.137820 0.273703 -0.113887 -0.089809 0.043870 -0.053279 -0.027379 0.000613 0.00000 6.71232027e-01 3.72899150e-01 3.36719816e-01 2.40050409e+02 4.59683860e+00 1.76555616e+02 2.62642261e+00 -1.42719370e+00 8.52680619e+01 -15.9005 -10.7025 -0.0010 -0.0006 -0.0005 5.2746 52.5919 57.6723 82.1126 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 52.2767 57.4498 82.0769 93.5158 145.1420 183.1215 223.2814 241.3638 303.1559 305.7297 339.5428 369.0724 378.8028 417.7548 445.4398 469.8603 498.3979 521.3771 543.7422 592.5209 603.3100 620.9594 654.5483 672.7554 680.9320 725.4628 777.1093 790.4402 814.2204 827.2168 832.5262 883.2338 889.2622 896.8705 915.3673 957.8489 969.1027 988.1045 996.8325 1027.8417 1067.2662 1082.8245 1095.6215 1114.3101 1134.0641 1153.2042 1167.2607 1184.2642 1237.5865 1247.3642 1254.3324 1266.7029 1290.0088 1309.8708 1322.2979 1338.4739 1339.3177 1347.9637 1363.0472 1384.4713 1415.8775 1445.8537 1446.9097 1452.0622 1472.3185 1477.0592 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