Gaussian 09 GINC-KIMIK2124 CBGUSER 000042823 EM64L-G09RevD.01 12-May-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 237.5975999999999 0 1 AuxInfo=1/0/N:17,15,12,16,13,14,9,8,7,11,5,6,10,1,4,3,2/CRV:1.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:33ClOO1NC3C3C3C3C3C3C3CCCCC3C3HHHHHHHHHHHHHHHH/rB:;;;;s2s5;s6;s5;s7;s3s4s5;s1s8s9;s7;s4;s2;s13;s14;s16;s8;s9;s12;s12;s12;s4;s13;s13;s14;s14;s15;s15;s15;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18183.inp" -scrdir="/scratch/" chk=000042823.chk nprocshared=8 mem=31GB #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 000042823 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 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 3 4 4 4 5 5 5 6 7 7 8 8 9 9 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 11 6 14 10 10 13 23 6 8 10 7 9 12 11 18 11 19 20 21 22 15 24 25 16 26 27 28 29 30 17 31 32 33 1.7212 1.3644 1.4252 1.2426 1.3987 1.4452 1.0145 1.3947 1.3949 1.4567 1.3949 1.3949 1.4933 1.3949 1.0871 1.3949 1.0877 1.0956 1.0952 1.0942 1.5147 1.0942 1.0943 1.4927 1.0967 1.0959 1.0951 1.0949 1.0979 1.3375 1.0868 1.0845 1.0843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 10 10 13 6 6 8 2 2 5 6 6 9 5 5 11 7 7 11 3 3 4 1 1 8 7 7 7 20 20 21 4 4 4 15 15 24 2 2 2 16 16 26 13 13 13 28 28 29 14 14 17 16 16 32 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 14 13 23 23 8 10 10 5 7 7 9 12 12 11 18 18 11 19 19 4 5 5 8 9 9 20 21 22 21 22 22 15 24 25 24 25 25 16 26 27 26 27 27 28 29 30 29 30 30 17 31 31 32 33 33 116.9582 123.478 120.1605 116.2927 120.0 120.9386 119.0614 120.1273 119.8681 120.0047 119.9976 120.7941 119.2083 120.0033 121.5337 118.4343 119.997 120.046 119.9568 122.6684 120.4094 116.9128 120.0043 119.9982 119.9975 111.3603 111.2461 110.2914 106.5904 108.055 109.1674 111.4869 107.5887 107.573 110.9672 110.8548 108.2137 108.7542 109.7863 110.1245 111.2554 108.8086 108.1019 113.135 113.1392 107.7415 112.274 104.8656 104.8655 123.9611 117.3557 118.6824 120.428 121.5573 118.0147 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 6 6 6 13 13 23 23 10 10 10 23 23 23 8 8 10 10 6 6 10 10 6 6 8 8 2 2 5 5 6 6 12 12 6 6 6 9 9 9 5 5 18 18 7 7 19 19 4 4 4 24 24 24 25 25 25 2 2 26 26 27 27 14 14 31 31 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 6 6 14 14 14 10 10 10 10 13 13 13 13 13 13 6 6 6 6 8 8 8 8 10 10 10 10 7 7 7 7 9 9 9 9 12 12 12 12 12 12 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 5 7 16 26 27 3 5 3 5 15 24 25 15 24 25 2 7 2 7 11 18 11 18 3 4 3 4 9 12 9 12 11 19 11 19 20 21 22 20 21 22 1 9 1 9 1 8 1 8 28 29 30 28 29 30 28 29 30 17 31 17 31 17 31 32 33 32 33 89.9976 -89.9804 177.6588 -60.4017 58.5125 -0.0005 -178.8882 -176.8693 4.243 -0.0015 121.8829 -121.7362 176.9789 -61.1367 55.2442 -179.9839 -0.006 0.0139 179.9919 -0.0048 -178.026 179.9972 1.9761 31.0913 -149.9945 -148.9108 30.0034 179.9846 -0.0133 0.0066 -179.9913 0.0037 -179.8739 -179.9985 0.124 -159.503 -40.752 80.5358 20.4991 139.2501 -99.4621 179.9975 0.0151 -1.9205 178.0971 -179.9969 -0.0145 -0.1193 179.8631 -64.5277 64.5836 -179.9709 175.563 -55.3256 60.1198 55.2861 -175.6026 -60.1571 120.1351 -60.1961 -0.9068 178.7621 -119.8984 59.7705 179.8455 -0.2491 0.1807 -179.9138 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 198 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= 9591 NPrTT= 47990 LenC2= 8627 LenP2D= 27923. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 3.89D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00063 0.00463 0.00559 0.00718 0.00761 0.01225 0.01362 0.01640 0.01727 0.01745 0.01871 0.02025 0.02147 0.02153 0.02160 0.02186 0.02194 0.02415 0.02923 0.02964 0.03810 0.04864 0.05050 0.05365 0.05456 0.05805 0.06831 0.07171 0.07219 0.07328 0.10038 0.11415 0.13413 0.13999 0.14935 0.15741 0.15849 0.15981 0.15989 0.15995 0.16001 0.16003 0.16016 0.16110 0.16148 0.16278 0.20069 0.21467 0.21985 0.22324 0.23323 0.23764 0.24514 0.24778 0.24981 0.25000 0.25398 0.26923 0.27355 0.30167 0.32208 0.32930 0.33285 0.33799 0.33896 0.34120 0.34160 0.34182 0.34237 0.34312 0.34347 0.34391 0.34982 0.35099 0.35197 0.35455 0.35463 0.35642 0.36162 0.38866 0.40783 0.41191 0.42977 0.45400 0.45467 0.45670 0.46485 0.46801 0.49485 0.51502 0.58448 0.83199 0.85875 RFO step: Lambda=-1.86187637D-09. 1 2 0.00068423 0.00000043 0.00000027 0.00000001 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 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 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 3.45377 2.63983 2.81279 2.40507 2.62424 2.78423 1.93135 2.69774 2.69434 2.85600 2.70928 2.66322 2.86003 2.64252 2.06785 2.66186 2.06752 2.08413 2.08801 2.08854 2.91627 2.09254 2.08490 2.84319 2.08334 2.09968 2.08605 2.09018 2.08869 2.56201 2.07657 2.07013 2.07298 2.13383 2.14230 2.06774 2.07263 2.07296 2.17043 2.03315 2.21527 1.96502 2.10289 2.08215 2.08913 2.11186 2.09460 2.09066 2.09604 2.09228 2.09080 2.10009 2.13345 2.14643 2.00269 2.08210 2.08018 2.12071 1.93845 1.93592 1.93738 1.89876 1.90028 1.85044 1.96605 1.90568 1.85191 1.92494 1.92938 1.88279 1.86676 1.90750 1.89026 1.96563 1.93533 1.89675 1.93012 1.94832 1.92205 1.89107 1.88925 1.88128 2.15403 2.02568 2.10324 2.12213 2.12084 2.04022 0.35508 -2.78289 2.68461 -1.46588 0.59776 0.08979 -3.01501 -3.08698 0.09140 1.95118 -2.18715 -0.16212 -1.15513 0.98972 3.01475 -3.09478 0.04293 0.17506 -2.97042 -0.02257 -3.09820 3.00078 -0.07485 0.78574 -2.39295 -2.23026 0.87423 3.10706 -0.02422 -0.03117 3.12074 -0.00135 -3.13653 3.12979 -0.00540 3.12694 -1.04237 1.01013 -0.00416 2.10972 -2.12097 -3.12974 -0.00977 -0.05431 3.06565 -3.14122 0.02198 -0.00607 -3.12605 -1.05136 1.05547 -3.13868 3.09778 -1.07857 1.01047 1.01711 3.12395 -1.07020 2.22257 -0.94242 0.12673 -3.03826 -2.00304 1.11515 3.09816 -0.04201 -0.01903 3.12398 -0.00001 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0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00001 -0.00006 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00004 -0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00005 -0.00004 -0.00005 0.00012 -0.00004 -0.00001 -0.00002 -0.00002 0.00004 0.00001 -0.00001 0.00006 -0.00003 -0.00002 -0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00006 -0.00002 -0.00005 0.00004 -0.00003 0.00002 -0.00005 0.00130 0.00124 0.00120 0.00132 0.00126 0.00122 -0.00001 0.00001 0.00002 0.00004 0.00001 0.00004 -0.00002 0.00002 -0.00004 0.00003 -0.00002 0.00005 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00008 0.00009 0.00008 0.00009 0.00010 0.00009 0.00001 -0.00002 -0.00003 -0.00005 -0.00002 0.00001 -0.00001 0.00002 -0.00038 -0.00038 -0.00042 -0.00038 -0.00038 -0.00042 -0.00037 -0.00037 -0.00041 0.00028 0.00027 0.00028 0.00026 0.00025 0.00024 0.00000 -0.00002 0.00001 -0.00001 3.45374 2.63981 2.81284 2.40508 2.62425 2.78422 1.93136 2.69775 2.69434 2.85599 2.70928 2.66321 2.86003 2.64251 2.06785 2.66186 2.06752 2.08413 2.08801 2.08854 2.91626 2.09255 2.08489 2.84317 2.08334 2.09968 2.08605 2.09019 2.08868 2.56200 2.07657 2.07013 2.07298 2.13383 2.14237 2.06773 2.07257 2.07295 2.17044 2.03314 2.21529 1.96501 2.10288 2.08216 2.08912 2.11186 2.09461 2.09066 2.09602 2.09228 2.09080 2.10009 2.13349 2.14640 2.00268 2.08211 2.08018 2.12070 1.93845 1.93592 1.93737 1.89877 1.90029 1.85044 1.96602 1.90573 1.85187 1.92489 1.92951 1.88275 1.86675 1.90748 1.89024 1.96567 1.93534 1.89675 1.93018 1.94828 1.92203 1.89106 1.88926 1.88128 2.15405 2.02565 2.10324 2.12212 2.12085 2.04021 0.35510 -2.78289 2.68456 -1.46590 0.59772 0.08983 -3.01503 -3.08696 0.09136 1.95248 -2.18590 -0.16092 -1.15381 0.99099 3.01597 -3.09478 0.04294 0.17508 -2.97038 -0.02257 -3.09816 3.00076 -0.07483 0.78570 -2.39292 -2.23028 0.87428 3.10706 -0.02421 -0.03119 3.12073 -0.00134 -3.13653 3.12979 -0.00541 3.12702 -1.04228 1.01021 -0.00407 2.10982 -2.12088 -3.12973 -0.00979 -0.05434 3.06560 -3.14123 0.02199 -0.00607 -3.12603 -1.05174 1.05510 -3.13910 3.09740 -1.07895 1.01005 1.01674 3.12358 -1.07061 2.22284 -0.94216 0.12701 -3.03800 -2.00279 1.11539 3.09816 -0.04204 -0.01903 3.12396 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.003377 0.000684 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.687952e-09 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 1 2 2 3 4 4 4 5 5 5 6 7 7 8 8 9 9 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 11 6 14 10 10 13 23 6 8 10 7 9 12 11 18 11 19 20 21 22 15 24 25 16 26 27 28 29 30 17 31 32 33 1.8277 1.3969 1.4885 1.2727 1.3887 1.4734 1.022 1.4276 1.4258 1.5113 1.4337 1.4093 1.5135 1.3984 1.0943 1.4086 1.0941 1.1029 1.1049 1.1052 1.5432 1.1073 1.1033 1.5046 1.1025 1.1111 1.1039 1.1061 1.1053 1.3558 1.0989 1.0955 1.097 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 10 10 13 6 6 8 2 2 5 6 6 9 5 5 11 7 7 11 3 3 4 1 1 8 7 7 7 20 20 21 4 4 4 15 15 24 2 2 2 16 16 26 13 13 13 28 28 29 14 14 17 16 16 32 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 14 13 23 23 8 10 10 5 7 7 9 12 12 11 18 18 11 19 19 4 5 5 8 9 9 20 21 22 21 22 22 15 24 25 24 25 25 16 26 27 26 27 27 28 29 30 29 30 30 17 31 31 32 33 33 122.2593 122.7447 118.4727 118.7528 118.7717 124.3565 116.4907 126.9258 112.5871 120.4868 119.2981 119.6985 121.0007 120.0115 119.786 120.0943 119.8787 119.7941 120.3262 122.2376 122.9813 114.7456 119.2958 119.1853 121.5076 111.0648 110.92 111.0035 108.791 108.8783 106.0225 112.6465 109.1875 106.1065 110.2908 110.5455 107.8759 106.9576 109.2916 108.3041 112.6222 110.8862 108.676 110.5875 111.6304 110.1251 108.3503 108.2463 107.7897 123.4169 116.0627 120.5067 121.5889 121.5153 116.8958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 6 6 6 13 13 23 23 10 10 10 23 23 23 8 8 10 10 6 6 10 10 6 6 8 8 2 2 5 5 6 6 12 12 6 6 6 9 9 9 5 5 18 18 7 7 19 19 4 4 4 24 24 24 25 25 25 2 2 26 26 27 27 14 14 31 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 6 6 14 14 14 10 10 10 10 13 13 13 13 13 13 6 6 6 6 8 8 8 8 10 10 10 10 7 7 7 7 9 9 9 9 12 12 12 12 12 12 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 5 7 16 26 27 3 5 3 5 15 24 25 15 24 25 2 7 2 7 11 18 11 18 3 4 3 4 9 12 9 12 11 19 11 19 20 21 22 20 21 22 1 9 1 9 1 8 1 8 28 29 30 28 29 30 28 29 30 17 31 17 31 17 31 32 33 32 20.3444 -159.4477 153.8169 -83.9887 34.2494 5.1447 -172.7471 -176.8712 5.237 111.7945 -125.3143 -9.2886 -66.1842 56.7069 172.7327 -177.3176 2.4597 10.0304 -170.1923 -1.2933 -177.5138 171.9318 -4.2888 45.0199 -137.1059 -127.7845 50.0897 178.0213 -1.3876 -1.7858 178.8053 -0.0774 -179.7102 179.3236 -0.3092 179.1602 -59.7234 57.8761 -0.2384 120.878 -121.5226 -179.3206 -0.56 -3.1118 175.6488 -179.9784 1.2596 -0.3476 -179.1095 -60.2384 60.4741 -179.8329 177.4899 -61.7975 57.8955 58.2764 178.9889 -61.3181 127.3437 -53.9969 7.2611 -174.0795 -114.7659 63.8935 177.5116 -2.4071 -1.0906 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 237.5975999999999 AuxInfo=1/0/N:17,15,12,16,13,14,9,8,7,11,5,6,10,1,4,3,2/CRV:1.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:33ClOO1NC3C3C3C3C3C3C3CCCCC3C3HHHHHHHHHHHHHHHH/rB:;;;;s2s5;s6;s5;s7;s3s4s5;s1s8s9;s7;s4;s2;s13;s14;s16;s8;s9;s12;s12;s12;s4;s13;s13;s14;s14;s15;s15;s15;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.875303 0.000000 6.218858 2.658190 0.000000 5.305432 4.128102 2.318856 0.000000 4.000300 2.391042 2.344903 2.433701 0.000000 4.510891 1.364415 2.870378 3.667313 1.394699 0.000000 4.000258 2.388118 4.241525 4.808419 2.415943 1.394926 0.000000 2.703578 3.662572 3.536728 2.840166 1.394857 2.415827 2.789689 0.000000 2.703474 3.660766 5.000138 5.026465 2.789793 2.416066 1.394941 2.415997 0.000000 5.157259 2.829284 1.242649 1.398748 1.456675 2.481146 3.756467 2.457939 4.246340 0.000000 1.721161 4.154142 4.718049 4.211661 2.416047 2.789730 2.416020 1.394907 1.394881 3.741180 0.000000 5.190323 2.840679 5.240547 6.137986 3.790099 2.511727 1.493337 4.282933 2.491782 4.992700 3.777027 0.000000 6.644350 5.142547 2.871106 1.445173 3.797846 4.937517 6.168306 4.258503 6.462218 2.505021 5.639461 7.433038 0.000000 6.643768 1.425187 3.290951 4.480020 3.227347 2.378207 3.223966 4.462586 4.460242 3.434167 4.965333 3.437218 5.347411 0.000000 7.623799 4.958931 2.438716 2.446735 4.238359 5.118568 6.473597 5.043139 7.026968 2.782179 6.414110 7.570887 1.514714 5.172179 0.000000 8.067403 2.372169 3.903184 5.499413 4.499647 3.644258 4.464345 5.819288 5.792132 4.437427 6.365221 4.363509 6.107164 1.492682 5.584984 0.000000 9.018749 3.440123 4.182908 5.715098 5.264743 4.670867 5.649703 6.612217 6.922746 4.854849 7.336619 5.676220 6.017821 2.499497 5.316879 1.337480 0.000000 2.824548 4.557326 3.841138 2.569086 2.171046 3.410853 3.876146 1.087079 3.390150 2.693647 2.138118 5.369201 3.853347 5.299789 4.848944 6.619311 7.276048 0.000000 2.851761 4.540805 6.068537 6.084436 3.877541 3.402158 2.156042 3.401492 1.087749 5.334070 2.155039 2.692729 7.525401 5.273176 8.114459 6.554039 7.747380 4.283802 0.000000 5.140314 3.881031 6.161428 6.955004 4.549063 3.400216 2.149951 4.784218 2.610961 5.851157 3.993810 1.095617 8.299267 4.531933 8.502020 5.422291 6.745641 5.842313 2.372674 0.000000 5.989554 2.607333 5.071735 6.361841 4.074343 2.721633 2.148231 4.796065 3.319225 5.084743 4.495659 1.095215 7.554673 3.333833 7.475178 3.936563 5.263198 5.863025 3.614727 1.756446 0.000000 5.692721 3.102964 5.620921 6.408368 4.230568 2.962615 2.135606 4.775334 3.076888 5.350023 4.311530 1.094246 7.668369 3.220363 7.836120 4.124809 5.405955 5.847386 3.224646 1.772254 1.784330 0.000000 4.684011 4.604217 3.216873 1.014479 2.603395 3.898789 4.827820 2.541697 4.794901 2.100368 3.816717 6.227943 2.101554 4.913634 3.372453 6.091706 6.394064 2.068185 5.789895 6.962400 6.615755 6.459301 0.000000 6.710337 5.976786 3.620997 2.059453 4.370461 5.630475 6.784223 4.562906 6.909838 3.197441 5.928127 8.127069 1.094156 6.323708 2.162784 7.119286 7.067316 3.927676 7.945301 8.918586 8.273119 8.448020 2.439395 0.000000 7.088303 5.612224 3.619564 2.059360 4.380017 5.447233 6.642428 4.810834 6.934159 3.196539 6.131381 7.867795 1.094300 5.554098 2.161487 6.306271 6.092815 4.418472 7.972337 8.765920 8.059863 7.961990 2.405009 1.772894 0.000000 6.561776 2.071776 2.987614 3.755315 3.054661 2.671415 3.694265 4.247013 4.728077 2.970555 4.954795 4.221706 4.526292 1.096748 4.479474 2.148938 2.638932 4.925447 5.625508 5.296042 4.279014 3.984558 4.169076 5.547749 4.595191 0.000000 6.540313 2.075304 4.258384 5.160961 3.679161 2.662855 3.045892 4.708476 4.232226 4.193546 4.935438 2.977259 6.145595 1.095894 6.138040 2.117519 3.190376 5.625923 4.881875 4.021999 3.086987 2.452931 5.418580 7.103678 6.271286 1.775030 0.000000 7.880603 4.425802 2.243623 2.789239 4.194736 4.825572 6.211254 5.215127 6.941380 2.801947 6.518552 7.160970 2.190198 4.417556 1.095075 4.672449 4.281150 5.226026 8.020330 8.159327 7.014417 7.318570 3.724848 3.093336 2.517339 3.716587 5.410288 0.000000 7.534515 4.890291 2.244537 2.789657 4.184619 5.036543 6.366590 4.981939 6.916889 2.802730 6.323432 7.451953 2.190138 5.374476 1.094930 5.745942 5.609685 4.808083 7.993259 8.327297 7.264211 7.857578 3.748515 2.519212 3.092373 4.870233 6.378621 1.818519 0.000000 8.591543 5.996441 3.500408 3.372259 5.324840 6.210140 7.568238 6.070576 8.110342 3.870936 7.454130 8.650943 2.124465 6.118098 1.097932 6.398805 5.949080 5.783292 9.197071 9.592502 8.532686 8.889466 4.196829 2.468616 2.467270 5.386025 7.091832 1.738263 1.738148 0.000000 8.458210 2.731670 4.598385 6.360477 5.078683 4.024051 4.615745 6.364503 6.001672 5.184526 6.754350 4.194228 7.030690 2.213642 6.453607 1.086825 2.089347 7.243625 6.650659 5.164252 3.565318 3.993552 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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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 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|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74381 1.22405 0.97434 1.00981 1.08717 0.92226 1.78931 1.79785 1.80193 0.22785 0.22727 0.22761 0.75866 0.86623 0.91068 0.65316 0.83286 0.95439 1.13217 0.85953 0.93259 0.89719 1.11220 1.26469 1.11120 0.23547 0.36499 0.31866 1.13246 0.85918 0.96977 0.86370 1.15044 1.21090 1.04154 0.27974 0.39023 0.32572 1.15912 0.83120 0.82220 0.69984 1.00627 1.02381 1.09425 0.20451 0.20930 0.33717 1.17424 0.81372 0.75742 0.40481 0.92286 0.93295 0.80465 -0.09737 -0.17900 0.24096 1.17430 0.81373 0.76775 0.29570 0.84771 0.91263 0.82687 0.03646 0.07840 0.17177 1.17434 0.81386 0.75916 0.35917 0.92403 0.91879 0.77193 -0.22696 -0.08746 0.21538 1.17430 0.81393 0.74531 0.54564 0.90999 0.94669 0.79238 -0.01659 0.19918 0.23744 1.17433 0.81396 0.75074 0.52861 0.94523 0.90936 0.78542 0.18038 0.07633 0.22465 1.17444 0.81387 0.78702 0.23906 0.89995 0.83650 0.79588 0.08107 0.09765 0.12352 1.17434 0.81392 0.74839 0.64203 0.84603 0.92145 0.84012 -0.03888 0.01863 0.24549 1.17413 0.81430 0.72351 0.72339 0.94738 0.87586 0.93625 0.24667 0.14991 0.22522 1.17427 0.81429 0.73737 0.58945 0.82054 0.89118 0.94762 0.07601 0.14430 0.16559 1.17433 0.81411 0.74894 0.64235 0.89654 0.93706 0.79658 0.10302 0.13062 0.09306 1.17420 0.81431 0.72917 0.67333 0.88165 0.92756 0.91579 0.18023 0.16974 0.19434 1.17444 0.81413 0.76670 0.41522 0.91990 0.87249 0.80362 -0.02171 0.12767 0.17725 1.17445 0.81426 0.76121 0.55628 0.93989 0.88131 0.79989 0.12180 0.24199 0.26599 0.51716 0.22783 0.51594 0.22048 0.51420 0.25654 0.50890 0.23145 0.51310 0.25638 0.50184 0.19176 0.52158 0.26034 0.52199 0.26423 0.52009 0.26918 0.52133 0.28592 0.51173 0.24701 0.51119 0.23960 0.51745 0.28135 0.51917 0.24682 0.51784 0.26038 0.51784 0.25861 0.4427 -0.0233 3.2589 3.2890 -110.1353 -91.7637 -110.9731 5.5793 -5.4461 -2.9053 -5.8446 12.5270 -6.6824 5.5793 -5.4461 -2.9053 -91.6970 19.7862 -13.4287 -27.6777 39.8449 -0.1550 -19.7739 4.4206 -2.0115 4.8528 -4111.0906 -2587.1491 -270.4770 124.6714 -57.7398 101.1910 -42.7294 -29.6646 7.0736 -1089.8155 -764.2421 -501.9526 -14.7776 8.1708 45.1491 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 0 237.5975999999999 AuxInfo=1/0/N:17,15,12,16,13,14,9,8,7,11,5,6,10,1,4,3,2/CRV:1.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:33ClOO1NC3C3C3C3C3C3C3CCCCC3C3HHHHHHHHHHHHHHHH/rB:;;;;s2s5;s6;s5;s7;s3s4s5;s1s8s9;s7;s4;s2;s13;s14;s16;s8;s9;s12;s12;s12;s4;s13;s13;s14;s14;s15;s15;s15;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.028015 0.000000 6.250306 3.248663 0.000000 5.501021 4.263898 2.331055 0.000000 4.127369 2.526982 2.449094 2.443279 0.000000 4.640416 1.396937 3.131902 3.682015 1.427585 0.000000 4.117086 2.354862 4.471446 4.880068 2.483992 1.433689 0.000000 2.792286 3.783915 3.536086 2.932420 1.425784 2.455655 2.841747 0.000000 2.799150 3.663008 5.120063 5.118713 2.847871 2.453392 1.409316 2.449153 0.000000 5.274813 3.129301 1.272710 1.388688 1.511329 2.599481 3.894629 2.497861 4.348494 0.000000 1.827657 4.201660 4.731994 4.304261 2.445960 2.812760 2.438891 1.398359 1.408597 3.791508 0.000000 5.337840 2.720355 5.521366 6.199808 3.864053 2.548738 1.513465 4.355171 2.544384 5.142698 3.833874 0.000000 6.758510 5.413758 2.871013 1.473354 3.838835 5.027214 6.293047 4.308328 6.562660 2.512489 5.699107 7.569602 0.000000 7.025430 1.488464 2.912319 3.914354 3.080561 2.527173 3.738418 4.481883 4.941892 2.998155 5.223790 4.148512 4.778044 0.000000 6.792006 6.644306 3.916681 2.510632 4.700030 6.043685 7.170567 4.758772 7.181577 3.545848 6.097850 8.558446 1.543225 6.190514 0.000000 8.251052 2.405316 4.325447 5.305797 4.497281 3.696247 4.618774 5.856461 5.939510 4.490383 6.442429 4.571221 6.062786 1.504552 7.539188 0.000000 9.473657 3.531756 4.898679 6.145006 5.588152 4.866364 5.822590 6.993077 7.167675 5.341234 7.654109 5.687598 6.661541 2.519624 8.151362 1.355757 0.000000 2.914884 4.697942 3.727296 2.684322 2.186399 3.449535 3.934691 1.094260 3.435918 2.675383 2.165027 5.448024 3.865568 5.187888 3.997620 6.621660 7.695553 0.000000 2.925669 4.525699 6.187344 6.186971 3.941891 3.447530 2.171519 3.436653 1.094084 5.440827 2.176570 2.754512 7.632024 5.876736 8.195098 6.743545 7.971257 4.332833 0.000000 5.258721 3.812953 6.482141 7.032642 4.652560 3.469656 2.169511 4.867165 2.641794 6.032218 4.046825 1.102874 8.444031 5.240472 9.338473 5.626946 6.736161 5.937883 2.388231 0.000000 6.022254 2.703998 5.431198 6.511478 4.203600 2.859292 2.169252 4.858234 3.277414 5.307206 4.480369 1.104927 7.789719 4.108746 8.801355 4.447314 5.376120 5.922582 3.526509 1.795063 0.000000 6.023671 2.659577 5.774944 6.338241 4.207320 2.848303 2.170514 4.858702 3.282201 5.374788 4.478637 1.105208 7.678469 3.871100 8.797602 4.001423 5.153209 5.941195 3.535917 1.796271 1.765353 0.000000 4.986635 4.555467 3.228714 1.022027 2.554987 3.796613 4.807769 2.684425 4.859079 2.079963 3.949021 6.174402 2.159627 4.358210 2.889663 5.690636 6.665706 2.369413 5.872286 6.912738 6.650055 6.280163 0.000000 7.425377 5.822271 3.652120 2.114081 4.486139 5.562874 6.840545 5.009957 7.169278 3.251172 6.359663 8.051064 1.107323 4.999125 2.189273 6.115644 6.675137 4.622112 8.229829 8.944623 8.331991 8.018358 2.508316 0.000000 7.328913 5.249560 2.368494 2.071210 4.033525 5.071371 6.420717 4.737924 6.855322 2.539271 6.125893 7.596014 1.103280 4.497590 2.189483 5.738589 6.155041 4.430558 7.943146 8.535308 7.661340 7.718526 2.994716 1.787009 0.000000 7.345660 2.124903 2.237382 3.775529 3.262796 2.995327 4.306189 4.681186 5.438770 2.772321 5.576160 4.819289 4.406571 1.102457 5.780013 2.180628 2.681142 5.253550 6.419643 5.912612 4.607062 4.720351 4.447113 4.745323 3.899215 0.000000 6.736915 2.118696 2.937529 3.226992 2.849859 2.668373 3.928851 4.156046 4.943354 2.656415 5.016702 4.576967 4.115724 1.111100 5.564423 2.165685 3.217262 4.748698 5.923121 5.611613 4.774261 4.250096 3.537801 4.188801 4.042888 1.798457 0.000000 6.392447 6.590689 3.730927 2.786631 4.538725 5.898738 6.948817 4.481603 6.883263 3.476292 5.771555 8.356372 2.190474 6.319806 1.103889 7.744157 8.362850 3.674723 7.867781 9.093834 8.529989 8.727357 3.249957 3.106796 2.527515 5.831002 5.844225 0.000000 6.448487 7.045017 4.652662 2.805298 4.920064 6.305308 7.310157 4.727724 7.157871 4.013591 5.974853 8.747551 2.205302 6.686990 1.106077 8.032821 8.765478 3.855160 8.116412 9.449913 9.116679 8.972993 2.780453 2.564863 3.116971 6.433739 5.946418 1.791863 0.000000 7.874922 7.500458 4.621970 3.457239 5.714733 7.014922 8.196844 5.851504 8.263507 4.453353 7.197384 9.550950 2.185629 6.902853 1.105288 8.176084 8.652310 5.097254 9.285665 10.366223 9.744714 9.758723 3.889118 2.516886 2.540593 6.402582 6.292576 1.790048 1.786643 0.000000 8.238729 2.685653 5.130508 5.820396 4.822359 3.870034 4.530729 6.067073 5.834019 5.077935 6.473190 4.282077 6.708654 2.219003 8.173441 1.098872 2.134985 6.907322 6.527810 5.248613 4.322577 3.494230 6.032392 6.698053 6.527148 3.134210 2.613644 8.414893 8.549229 8.870464 0.000000 10.373043 4.416333 5.993259 7.165539 6.586602 5.775987 6.606032 7.971028 7.975536 6.405026 8.556833 6.281914 7.665789 3.520935 9.174051 2.143377 1.095466 8.706724 8.708189 7.270054 5.962712 5.627662 7.637509 7.599590 7.175182 3.774254 4.142433 9.425918 9.766930 9.647893 2.487517 0.000000 9.704923 3.880547 4.526683 6.020494 5.685843 5.141339 6.225798 7.111492 7.531315 5.201337 7.896529 6.236363 6.353450 2.776724 7.796127 2.143888 1.096974 7.719259 8.396235 7.312395 5.825681 5.859245 6.683202 6.430232 5.692894 2.478163 3.504661 7.961460 8.521363 8.206437 3.118744 1.868321 0.000000 0.4066372 0.3061343 0.1813150 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 203 203 203 203 203 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= 9591 NPrTT= 47990 LenC2= 8503 LenP2D= 27200. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 4.56D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 202 203 203 203 203 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1168.77617273040 -1168.09618986415 0.679982866253 -1168.84007360338 -0.743883739233 -1169.12240807024 -0.282334466863 -1169.13850682180 -0.016098751557 -1169.16130747691 -0.022800655109 -1169.16216417950 -0.000856702587 -1169.16228506776 -0.000120888264 -1169.16231892686 -0.000033859096 -1169.16241115220 -0.000092225344 -1169.16240722019 0.000003932008 -1169.16241198591 -0.000004765719 -1169.16241198345 0.000000002460 -1169.16241207691 -0.000000093457 -1169.16241208050 -0.000000003592 -1169.16241208097 -0.000000000470 -1169.16241208100 -0.000000000030 -1169.16241208096 0.000000000043 -1169.16241208 18 1.165760324450e+03 -5.380151069591e+03 1.728703373861e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283806. IVT= 153856 IEndB= 153856 NGot= 4160749568 MDV= 3915162623 LenX= 3915162623 LenY= 3915118082 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.74187657e-01 -9.15318521e-03 1.28216922e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.039243939 -0.024990386 0.007095148 -0.004251515 0.015354427 -0.030354680 -0.015410806 0.020275693 -0.022459629 0.014778333 0.015768164 -0.001634306 0.011778029 -0.011407870 0.009898405 0.005508419 -0.004112833 0.003117863 0.010805269 0.012449320 -0.002140622 0.012791255 -0.007676952 0.001331254 0.008992121 -0.001563696 0.000621225 -0.001601494 -0.020620534 0.009932425 -0.027228882 0.015870506 -0.004384796 0.002085621 0.006903282 -0.005348302 -0.000510567 0.000104895 -0.000950793 -0.012358581 0.006873418 0.014552475 -0.031096227 -0.019027406 -0.002380596 0.005752624 0.001574268 -0.002326962 -0.010083563 -0.000646175 0.002845645 -0.001219199 -0.005077984 -0.001075882 0.004205964 0.002561853 -0.000239753 0.005523985 0.000981933 0.001343111 -0.006466720 0.002262517 -0.000932976 -0.002765297 0.006933821 0.004741396 0.005568246 0.002393618 0.002903044 -0.002274304 -0.010799407 -0.002684542 -0.006887133 -0.003719911 0.007927246 -0.004534575 -0.005466826 0.005321126 0.008493199 0.005328794 0.007835230 0.002686155 0.002606470 -0.003977194 0.000746137 0.005385227 0.000460522 -0.006645478 -0.009964129 0.003571951 0.005182506 0.005034563 -0.005295298 -0.007300947 0.003263807 -0.000675946 -0.003506512 -0.006852468 0.003364210 0.039243939 0.010406606 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1169.21225841889 -1169.21229388174 -0.000035462854 -1169.21236965151 -0.000075769763 -1169.21236355791 0.000006093594 -1169.21237046293 -0.000006905014 -1169.21237051560 -0.000000052673 -1169.21237059519 -0.000000079591 -1169.21237060093 -0.000000005737 -1169.21237060106 -0.000000000134 -1169.21237060109 -0.000000000033 -1169.21237060111 -0.000000000017 -1169.21237060 11 1.164398505403e+03 -5.295577457037e+03 1.687072085596e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283806. IVT= 153856 IEndB= 153856 NGot= 4160749568 MDV= 3915162623 LenX= 3915162623 LenY= 3915118082 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.701713 -18.794458 -18.738204 -14.034214 -10.010942 -9.977932 -9.965034 -9.953609 -9.940659 -9.934118 -9.928698 -9.926226 -9.921178 -9.914358 -9.904745 -9.898400 -9.892910 -9.180714 -7.006467 -6.992673 -6.992501 -0.969764 -0.950060 -0.850486 -0.811495 -0.766149 -0.727785 -0.720717 -0.691616 -0.672432 -0.636736 -0.622426 -0.597690 -0.562535 -0.538601 -0.531313 -0.510900 -0.491245 -0.462995 -0.454278 -0.435566 -0.430659 -0.419342 -0.404913 -0.401187 -0.386484 -0.383031 -0.375217 -0.365521 -0.360916 -0.357152 -0.345379 -0.339518 -0.337169 -0.331034 -0.328576 -0.319709 -0.315351 -0.306782 -0.277858 -0.268819 -0.261850 -0.241580 -0.236546 -0.223375 -0.211308 -0.194813 -0.068139 -0.044999 -0.039276 -0.020900 -0.005283 0.055444 0.058466 0.084248 0.089713 0.094541 0.101462 0.103700 0.114985 0.120588 0.126087 0.130785 0.138290 0.150732 0.158461 0.160911 0.162797 0.164436 0.173192 0.174766 0.180312 0.185175 0.195355 0.200905 0.215506 0.222588 0.225916 0.237131 0.244387 0.249527 0.252020 0.265083 0.267778 0.273632 0.279001 0.288988 0.295781 0.297653 0.303051 0.311091 0.324576 0.333734 0.337243 0.349340 0.352223 0.360346 0.364578 0.369122 0.378098 0.386691 0.391909 0.398879 0.409781 0.416367 0.423287 0.431699 0.433865 0.453662 0.469963 0.479482 0.487890 0.499086 0.512264 0.526910 0.534282 0.540766 0.561307 0.563956 0.586886 0.610556 0.621460 0.632422 0.648308 0.672314 0.678615 0.694190 0.712645 0.759964 0.780801 0.804273 0.816037 0.837997 0.843164 0.856439 0.868993 0.880078 0.889840 0.900145 0.911944 0.935214 0.958999 0.969262 0.973811 0.990663 1.011260 1.055107 1.056883 1.066567 1.083126 1.084866 1.091691 1.106872 1.125491 1.129753 1.147246 1.168005 1.186351 1.203569 1.221169 1.257216 1.278884 1.287619 1.351701 1.362757 1.400056 1.432397 1.722146 1.783311 5.878042 5.910071 5.912108 8.820987 22.283613 22.393857 22.501030 22.517104 22.547323 22.573631 22.612418 22.616746 22.636340 22.677518 22.681780 22.694757 22.782238 31.470971 41.559108 41.573077 217.723939 137.016898 29.115989 29.117301 22.045843 15.956432 15.955455 15.955945 15.957999 15.959310 15.953589 15.954779 15.953744 15.953891 15.956146 15.956896 15.957385 15.955818 21.398131 20.479140 20.497634 20.497467 2.503634 2.470876 2.102447 1.856747 2.292362 1.613711 1.612910 1.577010 1.967781 1.562373 1.649732 1.572913 1.503647 1.535801 1.735455 1.338414 1.446497 1.494102 1.321604 1.327494 1.284254 1.618435 1.131761 1.185583 1.390055 1.149998 1.369088 1.493905 1.627634 1.313517 1.499471 1.329209 1.424488 1.512623 1.471646 1.339870 1.146765 1.649901 2.060178 2.387056 2.049683 1.176689 1.318139 1.985209 2.287318 1.915478 1.737718 1.587338 1.523772 2.383373 2.255539 1.452738 1.854253 1.684550 1.292148 1.349223 1.210208 1.167784 1.268503 1.200251 1.350843 1.171985 1.357738 1.405314 1.263243 1.207029 1.272050 1.255778 1.341155 1.068111 1.337149 1.211961 1.372416 1.792240 1.303539 1.497348 1.363308 1.386278 1.313019 1.414130 1.250635 1.397806 1.392693 1.548319 1.499541 1.392916 1.534817 1.348570 1.412737 1.437086 1.763763 1.566701 1.529636 1.934799 1.890494 1.876842 1.755547 2.056468 2.396198 1.904155 1.961484 2.056116 2.502549 1.880953 2.315991 2.004073 2.031756 2.082128 2.371844 1.919507 1.919037 2.249703 1.967389 2.133934 2.330597 2.012481 2.653689 2.765833 2.581708 2.233120 2.472052 2.945013 2.365652 2.466483 2.712886 3.007310 2.415236 2.646219 2.560749 2.550703 2.780229 2.797869 2.789638 2.840312 2.901981 2.856980 2.792842 2.779882 3.030175 2.834752 2.928772 3.001141 2.978983 2.963836 2.970573 2.598517 2.817579 2.592930 2.631151 2.716550 2.619382 2.902120 2.900585 2.941506 2.816235 2.702567 2.930942 2.994389 2.921675 2.786767 2.745606 2.661979 2.968266 2.966828 3.033415 3.546341 5.217075 5.404155 16.519036 16.514771 16.581479 34.865496 57.409623 57.399232 57.407779 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0.47665 1.43563 -0.95438 1.36411 -0.49652 0.88594 0.63459 -0.32394 -0.43928 -0.17239 -0.04876 -0.32667 0.52298 -0.25844 -0.28109 -0.09134 -0.31480 0.24930 0.09903 0.41824 -0.25325 0.27860 0.00719 0.34926 -0.62100 -0.27551 -0.25471 -0.20962 0.27604 -0.50928 0.10039 -0.12232 0.21612 -0.64364 -0.35596 -0.22466 0.67208 -0.08304 0.08424 0.27688 -0.82905 0.29408 0.19779 -1.93011 -1.57099 -0.23366 0.69491 0.27347 0.47580 0.58152 2.07713 -1.31046 0.43089 0.04462 -0.01903 0.16435 0.00038 -0.00054 0.00030 -0.00799 -0.01203 -0.02452 0.00389 0.00785 0.00434 -0.05199 0.00090 -0.00940 0.00776 0.06206 0.06886 0.00422 0.00385 0.00777 0.00758 0.00059 -0.00163 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 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|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74383 1.22403 0.97458 1.01032 1.08695 0.92958 1.79024 1.79484 1.80251 0.22832 0.22796 0.22794 0.76355 0.82213 0.91364 0.73060 0.81669 0.98396 1.13232 0.85937 0.94284 0.90610 1.01716 1.15958 1.25406 0.18883 0.36017 0.43860 1.13251 0.85919 0.96983 0.87544 1.13597 1.18170 1.06096 0.31911 0.41450 0.32753 1.15918 0.83116 0.82568 0.70987 1.00720 1.03388 1.06309 0.21822 0.23032 0.29580 1.17429 0.81393 0.74607 0.43093 0.89327 0.90067 0.82878 -0.04904 -0.18872 0.26702 1.17442 0.81377 0.76694 0.37864 0.84983 0.86334 0.81904 -0.03338 0.11641 0.18469 1.17439 0.81391 0.75591 0.40577 0.89803 0.91146 0.77289 -0.19188 -0.09583 0.21393 1.17435 0.81398 0.74776 0.55263 0.89576 0.94288 0.78702 -0.00228 0.21710 0.23978 1.17437 0.81400 0.75198 0.54150 0.94476 0.89993 0.77679 0.20402 0.05303 0.23282 1.17452 0.81391 0.78614 0.27712 0.88147 0.81867 0.79080 0.10447 0.09476 0.10459 1.17446 0.81397 0.74379 0.66270 0.82702 0.87208 0.84539 -0.05261 -0.02218 0.25088 1.17418 0.81430 0.72374 0.72908 0.93618 0.86386 0.93385 0.22359 0.14933 0.23815 1.17430 0.81433 0.73226 0.62030 0.82034 0.85964 0.95727 0.11043 0.05979 0.19159 1.17440 0.81410 0.74953 0.66655 0.73675 0.93337 0.92501 0.08244 0.08601 0.16385 1.17426 0.81439 0.72727 0.67518 0.92059 0.86567 0.91897 0.22084 0.12240 0.21192 1.17448 0.81411 0.76324 0.44785 0.90442 0.84944 0.82298 0.05813 0.05954 0.17418 1.17448 0.81427 0.75990 0.58031 0.89821 0.87491 0.82765 0.13762 0.23737 0.24733 0.51158 0.21417 0.51212 0.22345 0.51187 0.27445 0.50565 0.24385 0.50606 0.25684 0.49466 0.18917 0.51448 0.26907 0.50706 0.23466 0.50697 0.22033 0.51214 0.28222 0.50884 0.25493 0.51040 0.28461 0.50870 0.26920 0.51383 0.25861 0.51266 0.26733 0.51167 0.26254 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 Cl O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.071660 -0.259027 -0.276749 -0.374414 0.182812 0.066299 0.341429 -0.368997 -0.393192 0.153571 -0.115497 -0.786259 -0.340267 -0.332012 -0.651468 -0.068378 -0.552056 0.274249 0.264434 0.213681 0.250502 0.237094 0.316168 0.216446 0.258276 0.272695 0.205634 0.236234 0.204991 0.222104 0.227555 0.220012 0.225790 0.00000 -5.24597241e-01 -2.94378445e-01 1.34367195e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3334 -0.7482 3.4153 3.7419 -109.4120 -95.0690 -111.1118 8.2718 -4.5315 -1.2535 -4.2144 10.1286 -5.9142 8.2718 -4.5315 -1.2535 -77.9269 -6.7094 26.5795 -42.8437 36.5440 12.7893 -12.8348 4.6320 24.8150 -3.5361 -3823.6230 -3401.0410 -354.1455 214.8840 269.8320 168.8663 -100.2708 269.0660 -147.3968 -1109.9008 -742.1330 -621.0564 -65.5773 53.4079 49.2312 0 -1169.2123706 5.168E-9 4.031E-6 -3.1332768,7.5303463,-4.3970696,6.1499172,-3.3690797,-0.9319364 C01 [X(C13H16Cl1N1O2)] -0.5245972 -0.2943784 1.3436719 @ -0.000003566 0.000005000 -0.000001184 0.000015404 -0.000006304 -0.000005081 -0.000003612 0.000005857 -0.000004163 -0.000003690 -0.000001462 0.000004672 -0.000005866 -0.000000252 0.000001189 -0.000008291 0.000011041 0.000002879 0.000005548 -0.000003258 -0.000000962 0.000002585 0.000004738 0.000000168 -0.000004146 0.000004543 0.000000725 0.000009640 -0.000005129 -0.000005540 0.000002840 -0.000005353 -0.000000497 -0.000001471 0.000001496 0.000002441 -0.000003239 0.000001068 -0.000001663 -0.000013010 0.000006413 0.000009489 0.000003574 -0.000004596 -0.000003327 -0.000003179 -0.000003504 -0.000001044 -0.000000009 -0.000003964 0.000004944 0.000001820 0.000000336 -0.000003204 -0.000000458 0.000002030 -0.000000010 -0.000001488 0.000001163 0.000001225 -0.000001651 0.000000970 0.000001715 -0.000000903 -0.000000078 0.000001514 0.000001062 -0.000004122 -0.000001138 0.000000325 -0.000003754 -0.000003277 0.000005094 0.000003615 0.000001074 0.000001940 -0.000001556 -0.000000340 -0.000000737 -0.000002454 0.000000059 -0.000000452 -0.000002051 -0.000002801 0.000004130 0.000002532 -0.000002450 0.000002640 0.000000526 -0.000000525 0.000000906 -0.000001288 0.000000312 -0.000000822 -0.000001943 0.000002568 -0.000000917 -0.000000263 0.000002233 237.5975999999999 AuxInfo=1/0/N:17,15,12,16,13,14,9,8,7,11,5,6,10,1,4,3,2/CRV:1.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:33ClOO1NC3C3C3C3C3C3C3CCCCC3C3HHHHHHHHHHHHHHHH/rB:;;;;s2s5;s6;s5;s7;s3s4s5;s1s8s9;s7;s4;s2;s13;s14;s16;s8;s9;s12;s12;s12;s4;s13;s13;s14;s14;s15;s15;s15;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000042823 EM64L-G09RevD.01 12-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C13H16ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 237.5975999999999 0 1 AuxInfo=1/0/N:17,15,12,16,13,14,9,8,7,11,5,6,10,1,4,3,2/CRV:1.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:33ClOO1NC3C3C3C3C3C3C3CCCCC3C3HHHHHHHHHHHHHHHH/rB:;;;;s2s5;s6;s5;s7;s3s4s5;s1s8s9;s7;s4;s2;s13;s14;s16;s8;s9;s12;s12;s12;s4;s13;s13;s14;s14;s15;s15;s15;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20870.inp" -scrdir="/scratch/" chk=000042823-Freq.chk nprocshared=8 mem=31GB #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 000042823 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 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000166 0.000044 0.116918 0.030085 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.234275e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1274.8944937629 210 484 210 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 0 237.5975999999999 AuxInfo=1/0/N:17,15,12,16,13,14,9,8,7,11,5,6,10,1,4,3,2/CRV:1.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:33ClOO1NC3C3C3C3C3C3C3CCCCC3C3HHHHHHHHHHHHHHHH/rB:;;;;s2s5;s6;s5;s7;s3s4s5;s1s8s9;s7;s4;s2;s13;s14;s16;s8;s9;s12;s12;s12;s4;s13;s13;s14;s14;s15;s15;s15;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.028015 0.000000 6.250305 3.248663 0.000000 5.501020 4.263898 2.331055 0.000000 4.127369 2.526982 2.449094 2.443280 0.000000 4.640416 1.396937 3.131902 3.682016 1.427585 0.000000 4.117087 2.354862 4.471446 4.880068 2.483992 1.433688 0.000000 2.792285 3.783915 3.536087 2.932421 1.425784 2.455655 2.841747 0.000000 2.799151 3.663008 5.120063 5.118713 2.847871 2.453392 1.409316 2.449153 0.000000 5.274813 3.129300 1.272710 1.388689 1.511329 2.599481 3.894628 2.497861 4.348494 0.000000 1.827657 4.201660 4.731995 4.304261 2.445960 2.812761 2.438891 1.398359 1.408597 3.791508 0.000000 5.337841 2.720356 5.521366 6.199809 3.864053 2.548738 1.513465 4.355171 2.544384 5.142698 3.833875 0.000000 6.758510 5.413757 2.871013 1.473353 3.838836 5.027214 6.293047 4.308328 6.562661 2.512490 5.699107 7.569602 0.000000 7.025430 1.488464 2.912319 3.914354 3.080561 2.527174 3.738418 4.481883 4.941892 2.998155 5.223790 4.148512 4.778043 0.000000 6.792005 6.644305 3.916681 2.510632 4.700030 6.043685 7.170566 4.758772 7.181577 3.545848 6.097850 8.558446 1.543225 6.190514 0.000000 8.251053 2.405316 4.325447 5.305797 4.497282 3.696248 4.618774 5.856461 5.939511 4.490383 6.442430 4.571222 6.062786 1.504552 7.539188 0.000000 9.473657 3.531756 4.898678 6.145006 5.588152 4.866364 5.822590 6.993077 7.167675 5.341234 7.654109 5.687598 6.661540 2.519624 8.151362 1.355756 0.000000 2.914883 4.697942 3.727296 2.684321 2.186398 3.449535 3.934691 1.094260 3.435919 2.675383 2.165027 5.448024 3.865568 5.187887 3.997620 6.621660 7.695552 0.000000 2.925669 4.525699 6.187344 6.186971 3.941891 3.447529 2.171519 3.436653 1.094083 5.440826 2.176569 2.754512 7.632024 5.876736 8.195098 6.743545 7.971257 4.332833 0.000000 5.258722 3.812954 6.482141 7.032643 4.652560 3.469656 2.169511 4.867166 2.641794 6.032218 4.046826 1.102874 8.444032 5.240472 9.338473 5.626947 6.736161 5.937883 2.388232 0.000000 6.022254 2.703998 5.431197 6.511478 4.203599 2.859292 2.169252 4.858233 3.277413 5.307206 4.480369 1.104927 7.789719 4.108745 8.801354 4.447314 5.376119 5.922582 3.526509 1.795064 0.000000 6.023671 2.659577 5.774944 6.338241 4.207319 2.848303 2.170514 4.858702 3.282201 5.374788 4.478637 1.105208 7.678469 3.871100 8.797602 4.001423 5.153208 5.941194 3.535917 1.796272 1.765353 0.000000 4.986635 4.555467 3.228714 1.022027 2.554987 3.796613 4.807769 2.684426 4.859079 2.079963 3.949021 6.174401 2.159628 4.358210 2.889663 5.690636 6.665705 2.369413 5.872286 6.912738 6.650055 6.280162 0.000000 7.425376 5.822271 3.652120 2.114081 4.486139 5.562875 6.840545 5.009958 7.169278 3.251173 6.359664 8.051064 1.107323 4.999125 2.189273 6.115644 6.675137 4.622112 8.229828 8.944624 8.331991 8.018358 2.508316 0.000000 7.328913 5.249560 2.368495 2.071211 4.033526 5.071371 6.420717 4.737925 6.855322 2.539272 6.125894 7.596015 1.103279 4.497590 2.189483 5.738589 6.155040 4.430558 7.943146 8.535309 7.661340 7.718526 2.994717 1.787009 0.000000 7.345660 2.124903 2.237382 3.775530 3.262796 2.995327 4.306189 4.681186 5.438771 2.772321 5.576161 4.819289 4.406570 1.102457 5.780013 2.180628 2.681141 5.253550 6.419643 5.912613 4.607061 4.720351 4.447113 4.745323 3.899215 0.000000 6.736915 2.118695 2.937529 3.226993 2.849859 2.668372 3.928850 4.156046 4.943354 2.656415 5.016702 4.576966 4.115724 1.111100 5.564424 2.165685 3.217261 4.748698 5.923120 5.611613 4.774260 4.250095 3.537801 4.188801 4.042889 1.798457 0.000000 6.392447 6.590689 3.730927 2.786630 4.538724 5.898737 6.948816 4.481603 6.883263 3.476292 5.771555 8.356372 2.190474 6.319805 1.103888 7.744156 8.362849 3.674723 7.867780 9.093834 8.529989 8.727357 3.249956 3.106795 2.527514 5.831001 5.844225 0.000000 6.448487 7.045017 4.652662 2.805298 4.920065 6.305309 7.310157 4.727725 7.157871 4.013592 5.974853 8.747551 2.205303 6.686990 1.106077 8.032821 8.765478 3.855161 8.116412 9.449913 9.116679 8.972993 2.780453 2.564862 3.116971 6.433739 5.946418 1.791863 0.000000 7.874922 7.500458 4.621971 3.457239 5.714733 7.014923 8.196844 5.851505 8.263508 4.453354 7.197385 9.550950 2.185630 6.902853 1.105288 8.176085 8.652310 5.097254 9.285665 10.366224 9.744714 9.758724 3.889119 2.516886 2.540593 6.402582 6.292577 1.790048 1.786643 0.000000 8.238729 2.685653 5.130508 5.820396 4.822359 3.870034 4.530729 6.067073 5.834019 5.077935 6.473191 4.282077 6.708653 2.219004 8.173442 1.098872 2.134986 6.907321 6.527810 5.248613 4.322576 3.494229 6.032392 6.698054 6.527149 3.134210 2.613644 8.414893 8.549229 8.870465 0.000000 10.373043 4.416333 5.993259 7.165540 6.586602 5.775988 6.606031 7.971028 7.975536 6.405026 8.556833 6.281914 7.665788 3.520935 9.174051 2.143377 1.095467 8.706724 8.708189 7.270054 5.962711 5.627661 7.637509 7.599590 7.175182 3.774253 4.142433 9.425917 9.766929 9.647893 2.487517 0.000000 9.704923 3.880546 4.526682 6.020494 5.685844 5.141339 6.225798 7.111492 7.531315 5.201336 7.896530 6.236364 6.353449 2.776723 7.796127 2.143888 1.096974 7.719259 8.396235 7.312395 5.825680 5.859245 6.683202 6.430232 5.692894 2.478163 3.504661 7.961459 8.521363 8.206437 3.118744 1.868321 0.000000 C13H16ClNO2 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 0 237.5975999999999 AuxInfo=1/0/N:17,15,12,16,13,14,9,8,7,11,5,6,10,1,4,3,2/CRV:1.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:33ClOO1NC3C3C3C3C3C3C3CCCCC3C3HHHHHHHHHHHHHHHH/rB:;;;;s2s5;s6;s5;s7;s3s4s5;s1s8s9;s7;s4;s2;s13;s14;s16;s8;s9;s12;s12;s12;s4;s13;s13;s14;s14;s15;s15;s15;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4066373 0.3061343 0.1813150 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= 9591 NPrTT= 47990 LenC2= 8503 LenP2D= 27200. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 4.56D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 202 203 203 203 203 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1168.87008856735 -1168.74502029905 0.125068268300 -1169.00905400398 -0.264033704931 -1169.12795720193 -0.118903197952 -1169.20459170142 -0.076634499488 -1169.21116997604 -0.006578274621 -1169.21200796797 -0.000837991931 -1169.21221266414 -0.000204696172 -1169.21223966895 -0.000027004808 -1169.21232179845 -0.000082129502 -1169.21232054518 0.000001253269 -1169.21232224279 -0.000001697607 -1169.21232228495 -0.000000042156 -1169.21232239906 -0.000000114114 -1169.21232240422 -0.000000005162 -1169.21232240439 -0.000000000166 -1169.21232240445 -0.000000000059 -1169.21232240446 -0.000000000010 -1169.21232240 18 1.164398418635e+03 -5.295576982757e+03 1.687071747954e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250284154. IVT= 154204 IEndB= 154204 NGot= 4160749568 MDV= 3915162275 LenX= 3915162275 LenY= 3915117734 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 4160749024 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250139744. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 9.58D-15 1.00D-09 XBig12= 4.19D+02 1.01D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 9.58D-15 1.00D-09 XBig12= 1.17D+02 1.99D+00. 99 vectors produced by pass 2 Test12= 9.58D-15 1.00D-09 XBig12= 8.20D-01 1.35D-01. 99 vectors produced by pass 3 Test12= 9.58D-15 1.00D-09 XBig12= 8.37D-04 3.84D-03. 64 vectors produced by pass 4 Test12= 9.58D-15 1.00D-09 XBig12= 8.00D-08 3.31D-05. 9 vectors produced by pass 5 Test12= 9.58D-15 1.00D-09 XBig12= 8.75D-12 3.28D-07. 2 vectors produced by pass 6 Test12= 9.58D-15 1.00D-09 XBig12= 1.50D-15 2.99D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 471 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 230.882 3.565 190.990 -11.520 -2.327 95.940 408.226 10.837 311.894 -49.075 -9.381 177.389 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1533.200S 2017-05-12T08:09:34.000+02:00 -100.70174 -18.79446 -18.73820 -14.03423 -10.01094 -9.97794 -9.96504 -9.95360 -9.94066 -9.93412 -9.92870 -9.92623 -9.92118 -9.91435 -9.90473 -9.89840 -9.89291 -9.18074 -7.00649 -6.99270 -6.99253 -0.96977 -0.95006 -0.85049 -0.81150 -0.76615 -0.72778 -0.72072 -0.69161 -0.67243 -0.63674 -0.62243 -0.59769 -0.56254 -0.53861 -0.53132 -0.51090 -0.49125 -0.46300 -0.45428 -0.43557 -0.43066 -0.41935 -0.40491 -0.40118 -0.38649 -0.38303 -0.37522 -0.36552 -0.36091 -0.35715 -0.34538 -0.33952 -0.33717 -0.33103 -0.32858 -0.31971 -0.31535 -0.30678 -0.27786 -0.26882 -0.26185 -0.24157 -0.23655 -0.22338 -0.21131 -0.19482 -0.06814 -0.04500 -0.03927 -0.02090 -0.00529 0.05544 0.05847 0.08424 0.08969 0.09453 0.10145 0.10371 0.11498 0.12059 0.12609 0.13079 0.13830 0.15073 0.15847 0.16091 0.16281 0.16445 0.17319 0.17479 0.18031 0.18519 0.19535 0.20090 0.21549 0.22258 0.22590 0.23707 0.24436 0.24954 0.25204 0.26508 0.26779 0.27363 0.27904 0.28897 0.29578 0.29766 0.30306 0.31109 0.32458 0.33379 0.33724 0.34935 0.35223 0.36032 0.36459 0.36913 0.37809 0.38666 0.39191 0.39890 0.40974 0.41638 0.42324 0.43169 0.43386 0.45367 0.46996 0.47944 0.48787 0.49907 0.51224 0.52693 0.53428 0.54076 0.56132 0.56395 0.58689 0.61060 0.62145 0.63242 0.64830 0.67230 0.67859 0.69414 0.71265 0.75996 0.78077 0.80425 0.81600 0.83799 0.84315 0.85643 0.86900 0.88006 0.88980 0.90014 0.91195 0.93524 0.95901 0.96927 0.97382 0.99065 1.01127 1.05511 1.05689 1.06657 1.08314 1.08486 1.09168 1.10689 1.12548 1.12975 1.14722 1.16800 1.18636 1.20355 1.22111 1.25718 1.27887 1.28762 1.35171 1.36278 1.40004 1.43240 1.72215 1.78330 5.87801 5.91007 5.91210 8.82094 22.28361 22.39387 22.50103 22.51710 22.54732 22.57364 22.61241 22.61674 22.63635 22.67752 22.68179 22.69475 22.78223 31.47096 41.55911 41.57308 217.72391 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 Cl O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.071725 -0.259061 -0.276736 -0.374426 0.182827 0.066369 0.341250 -0.368917 -0.393251 0.153575 -0.115402 -0.786200 -0.340280 -0.331849 -0.651440 -0.068425 -0.552093 0.274254 0.264446 0.213653 0.250480 0.237094 0.316173 0.216460 0.258292 0.272650 0.205613 0.236219 0.204978 0.222089 0.227572 0.220027 0.225781 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 Cl O O N C C C C C C C C C C C C C -0.071725 -0.259061 -0.276736 -0.058253 0.182827 0.066369 0.341250 -0.094664 -0.128804 0.153575 -0.115402 -0.084972 0.134473 0.146414 0.011845 0.159148 -0.106285 0.00000 -5.06090093e-01 5.24660119e-01 -1.27900451e+00 2.30881944e+02 3.56529822e+00 1.90989528e+02 -1.15203028e+01 -2.32719751e+00 9.59401023e+01 -28.8075 -8.6470 -3.8767 -0.0027 -0.0023 -0.0021 3.7422 30.5060 42.4250 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 -28.0694 30.3883 42.3801 62.7856 73.6061 81.0928 105.8144 124.4130 136.8955 161.3923 167.3456 191.6396 211.0667 216.7345 252.8381 283.4747 287.4875 322.6049 334.6536 375.3015 392.5048 430.6459 439.5696 506.5376 528.9428 556.3100 563.2201 593.6859 626.0265 675.9142 716.0905 744.3572 762.3943 795.5510 846.8967 872.0941 878.0886 892.4733 914.5133 934.9702 952.1216 964.4824 983.1454 1006.7745 1011.1052 1047.1505 1066.7446 1096.7647 1108.2320 1140.9937 1144.6714 1178.0015 1204.0603 1224.8396 1242.1503 1266.9825 1280.8046 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