Gaussian 09 GINC-KIMIK2028 CBGUSER 000063834 EM64L-G09RevD.01 1-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 361.6965999999997 0 1 AuxInfo=1/0/N:18,23,19,22,25,27,13,21,14,24,17,26,9,8,16,11,20,12,15,7,10,1,6,5,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,24.2,26.1,27.1/rA:41ClO1O1NN2N2C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s4s5;;s7;s2s4s8;s5s8;s4;s8;s11;s3s9;s1s12;s12;s13;s14s18;s6s15;s16;s17;s21s22;s20;s24;s6;s25s26;s9;s9;s13;s14;s17;s18;s19;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24564.inp" -scrdir="/scratch/" chk=000063834.chk nprocshared=4 mem=7GB #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 000063834 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 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 3 4 4 4 5 5 6 6 7 8 8 8 9 9 9 11 12 12 13 13 14 14 15 16 17 17 18 18 19 20 21 21 22 22 23 24 24 25 25 26 26 27 16 10 15 7 10 12 7 11 20 26 9 10 11 13 15 28 29 14 16 17 18 30 19 31 20 21 22 32 19 33 34 24 23 35 23 36 37 25 38 27 39 27 40 41 1.7276 1.2289 1.2289 1.3969 1.4112 1.4372 1.2976 1.3984 1.3353 1.352 1.5151 1.478 1.3949 1.3999 1.5069 1.0925 1.0971 1.3997 1.3904 1.3909 1.3941 1.0865 1.3957 1.0874 1.492 1.3949 1.3947 1.0868 1.3929 1.0861 1.0861 1.3662 1.3947 1.0871 1.395 1.0861 1.0862 1.3904 1.0834 1.3905 1.0859 1.3856 1.085 1.084 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 7 7 10 7 20 4 4 5 10 10 11 7 7 7 15 15 28 2 2 4 5 5 8 4 4 16 8 8 18 11 11 19 3 3 9 1 1 12 12 12 22 13 13 19 14 14 18 6 6 15 16 16 23 17 17 23 21 21 22 20 20 25 24 24 27 6 6 27 25 25 26 4 4 4 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 12 11 26 5 9 9 11 13 13 15 28 29 28 29 29 4 8 8 8 14 14 16 17 17 18 30 30 19 31 31 9 20 20 12 21 21 22 32 32 19 33 33 18 34 34 15 24 24 23 35 35 23 36 36 22 37 37 25 38 38 27 39 39 27 40 40 26 41 41 120.8438 122.1135 117.0102 118.8778 114.8433 123.9599 120.202 115.7881 118.6619 120.6359 120.6908 112.8764 110.5338 107.8953 109.3014 108.0418 108.0393 126.1902 118.2743 115.4692 122.0901 118.9487 118.9501 121.1504 118.2485 120.601 119.7876 121.3961 118.8161 120.608 120.2066 119.185 122.4111 119.4515 118.1374 121.8317 118.4694 119.6989 119.7025 120.9597 119.3376 119.9824 120.0056 120.0119 119.9811 119.9845 120.0343 114.2003 126.9903 118.8095 120.0036 120.9238 119.0726 119.9899 120.0099 120.0002 120.0041 120.0176 119.9783 116.4859 123.5975 119.9166 119.7282 120.1517 120.1201 124.0385 115.1735 120.788 117.9138 121.0084 121.0778 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 10 10 12 12 7 7 12 12 7 7 10 10 11 11 7 7 26 26 20 20 4 4 4 5 5 5 11 11 13 13 10 10 13 13 10 10 11 11 7 7 28 28 29 29 5 5 8 8 4 4 17 17 4 4 16 16 8 8 30 30 11 11 31 31 3 3 9 9 1 1 12 12 12 12 32 32 13 13 33 33 6 6 15 15 16 16 35 35 17 17 36 36 20 20 38 38 24 24 39 39 6 6 40 40 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 7 7 7 7 10 10 10 10 12 12 12 12 7 7 11 11 20 20 26 26 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 19 19 19 19 24 24 24 24 23 23 23 23 23 23 23 23 25 25 25 25 27 27 27 27 27 27 27 27 5 9 5 9 2 8 2 8 16 17 16 17 4 9 8 14 15 24 27 40 15 28 29 15 28 29 2 4 2 4 5 14 5 14 18 30 18 30 3 20 3 20 3 20 19 31 19 31 1 21 1 21 22 32 22 32 19 33 19 33 18 34 18 34 6 24 6 24 23 35 23 35 23 36 23 36 14 34 14 34 25 38 25 38 22 37 22 37 21 37 21 37 27 39 27 39 26 41 26 41 25 41 25 41 -3.4809 173.8345 174.3846 -8.3 178.8651 1.8953 0.8943 -176.0755 -87.9107 92.0512 90.0324 -90.0057 1.9191 -175.5041 1.0824 179.8554 -179.9577 0.0129 -0.0177 179.9852 -87.5264 35.2343 153.1671 90.0007 -147.2385 -29.3058 -176.3605 0.8628 2.4224 179.6458 -2.4166 178.8104 178.8011 0.0282 -178.8133 1.0231 -0.0552 179.7812 -1.4056 178.5062 -124.8513 55.0604 117.8161 -62.2721 -178.8526 0.9147 -0.0407 179.7267 -0.0127 179.9778 -179.9737 0.0168 -179.9742 0.2033 -0.0121 -179.8346 0.0942 179.995 -179.7465 0.1544 0.0803 179.967 -179.6895 0.1973 179.8841 -0.0891 -0.0304 179.9964 179.9753 -0.0065 -0.0155 -179.9973 0.0061 -179.9786 179.8315 -0.1532 -0.1067 -179.9934 179.9924 0.1057 -0.0035 -179.9844 179.9659 -0.0149 0.0096 -179.987 179.9918 -0.0049 -0.0049 179.9917 179.9798 -0.0236 -0.002 -179.9936 179.9796 -0.012 -0.0025 -179.9942 179.989 -0.0027 0.0132 -179.9951 -179.9899 0.0018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 229 246 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 41 41 41 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= 18915 NPrTT= 97628 LenC2= 15919 LenP2D= 49455. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 6.46D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00637 0.00794 0.00870 0.01255 0.01386 0.01517 0.01749 0.01786 0.01853 0.01934 0.02040 0.02117 0.02122 0.02128 0.02143 0.02156 0.02156 0.02157 0.02162 0.02163 0.02168 0.02172 0.02181 0.02193 0.02210 0.02217 0.02241 0.02246 0.02295 0.02324 0.02347 0.02356 0.02465 0.02690 0.03633 0.04418 0.05094 0.06299 0.09996 0.13453 0.14158 0.15801 0.15984 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16007 0.16038 0.18872 0.21857 0.22001 0.22014 0.22124 0.22400 0.22570 0.22699 0.24271 0.24503 0.24711 0.24831 0.24953 0.24997 0.24998 0.24999 0.25008 0.25013 0.25242 0.26209 0.27971 0.29700 0.30328 0.31964 0.33644 0.34108 0.34541 0.35056 0.35123 0.35156 0.35227 0.35255 0.35264 0.35270 0.35278 0.35291 0.35335 0.35485 0.35522 0.35632 0.39111 0.40446 0.41272 0.41915 0.42457 0.42730 0.44060 0.44757 0.45078 0.45125 0.45598 0.46060 0.46326 0.46356 0.46514 0.46764 0.47102 0.47479 0.48164 0.49771 0.54347 0.57676 0.65406 0.86907 0.91033 RFO step: Lambda=-7.13763643D-07. 1 2 3 0.00208160 0.00000186 0.00000000 0.00000089 0.00000044 0.00000044 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 3.43819 2.38621 2.38460 2.66827 2.72852 2.74066 2.49841 2.65830 2.59119 2.57119 2.85313 2.78425 2.70452 2.68174 2.89455 2.08841 2.08520 2.68734 2.67190 2.66970 2.65404 2.06907 2.65429 2.06746 2.85209 2.65953 2.66583 2.06702 2.69131 2.06944 2.07044 2.67931 2.67120 2.06679 2.67171 2.06832 2.06937 2.66592 2.06711 2.67302 2.06888 2.67647 2.07050 2.06816 2.13444 2.12309 2.02544 2.06949 2.05246 2.15270 2.07194 2.05852 2.09183 2.09244 2.09891 1.98189 1.97401 1.88261 1.89249 1.88339 1.84219 2.10480 2.19070 1.98767 2.13022 2.07215 2.08081 2.11327 2.09262 2.07614 2.09310 2.06354 2.12655 2.09500 2.06064 2.12755 2.14957 2.10228 2.03132 2.08810 2.07501 2.12006 2.09894 2.06598 2.11827 2.09397 2.09661 2.09260 2.10459 2.08994 2.08866 2.04534 2.14809 2.08975 2.07676 2.09345 2.11295 2.09540 2.08908 2.09868 2.09903 2.08301 2.10113 2.07006 2.07378 2.13935 2.07337 2.10460 2.10522 2.14973 2.02512 2.10833 2.07266 2.11583 2.09470 -0.00260 3.13175 3.11562 -0.03321 3.13485 -0.00180 0.01540 -3.12125 -1.54366 1.65013 1.57595 -1.51345 0.00450 -3.12991 -0.00195 3.14080 -3.13938 -0.00015 -0.00137 3.14120 -1.41804 0.74829 2.77882 1.71671 -2.40015 -0.36961 -3.13229 0.00408 0.00487 3.14124 -0.00246 3.13798 -3.13960 0.00083 -3.13841 0.00248 -0.00126 3.13963 0.08920 -3.04732 -2.12070 1.02597 2.17507 -0.96145 3.14085 -0.00250 0.00038 3.14021 0.04465 -3.10030 3.13453 -0.01042 3.09974 -0.04431 0.00923 -3.13482 0.00049 -3.14138 -3.14037 0.00094 -0.00115 3.14019 -3.14092 0.00042 3.11942 -0.01990 -0.02710 3.11677 -3.13871 -0.00423 0.00622 3.14070 -0.00405 -3.13816 3.14008 0.00596 0.00072 -3.14062 -3.14059 0.00125 0.00147 3.14113 3.14065 -0.00288 -0.00081 3.13483 -3.13521 0.00044 -0.00023 -3.13581 3.13384 -0.00174 -0.00128 3.13924 -3.14086 -0.00034 -0.00011 3.14071 -3.14063 0.00019 0.00151 -3.13932 -3.14111 0.00125 0.00008 -0.00008 0.00012 -0.00012 0.00021 0.00005 0.00007 0.00003 0.00011 0.00008 0.00003 -0.00005 0.00000 0.00000 0.00000 0.00004 -0.00006 0.00003 -0.00002 0.00002 0.00003 -0.00001 -0.00002 0.00000 0.00011 -0.00004 -0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00008 -0.00001 0.00003 -0.00001 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00009 0.00001 0.00001 -0.00003 0.00002 -0.00002 0.00000 0.00005 -0.00003 -0.00002 0.00001 -0.00002 0.00001 -0.00004 0.00007 -0.00003 0.00002 0.00000 -0.00002 -0.00006 0.00009 -0.00003 0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00001 -0.00005 0.00003 0.00002 -0.00005 0.00001 0.00004 0.00000 -0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00007 -0.00010 0.00003 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00003 0.00000 0.00003 -0.00001 -0.00002 -0.00003 0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00009 -0.00007 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0.00022 0.00002 0.00009 0.00002 0.00004 0.00004 0.00008 0.00006 0.00005 -0.00010 -0.00014 0.00022 0.00011 0.00000 -0.00012 0.00007 -0.00018 0.00011 -0.00021 0.00003 -0.00013 -0.00012 0.00053 -0.00006 -0.00009 0.00028 -0.00019 0.00009 -0.00001 -0.00009 -0.00003 0.00015 -0.00011 -0.00002 0.00011 -0.00009 0.00002 -0.00006 0.00003 0.00001 0.00000 -0.00001 -0.00015 0.00001 0.00014 0.00005 -0.00004 -0.00002 -0.00004 0.00004 -0.00001 0.00001 0.00006 -0.00007 0.00010 -0.00021 0.00011 -0.00004 0.00002 0.00002 -0.00001 -0.00003 0.00005 -0.00003 -0.00001 0.00004 0.00009 0.00011 -0.00021 0.00002 0.00001 -0.00003 -0.00010 0.00001 0.00009 -0.00002 -0.00002 0.00004 0.00003 -0.00160 0.00047 -0.00117 0.00044 0.00014 0.00003 -0.00027 0.00040 0.00036 0.00081 0.00077 -0.00040 0.00122 0.00060 0.00068 0.00001 -0.00016 0.00004 0.00006 -0.00020 -0.00051 -0.00065 -0.00175 -0.00205 -0.00219 -0.00026 0.00006 -0.00045 -0.00013 -0.00043 -0.00051 -0.00024 -0.00031 0.00043 0.00036 0.00023 0.00017 0.00173 0.00122 0.00194 0.00142 0.00180 0.00129 0.00002 0.00021 0.00009 0.00028 -0.00027 0.00014 -0.00022 0.00020 -0.00001 -0.00005 -0.00006 -0.00010 0.00007 -0.00001 0.00014 0.00007 0.00022 0.00014 0.00002 -0.00006 -0.00013 0.00004 0.00037 0.00054 0.00021 0.00037 -0.00020 -0.00004 -0.00007 -0.00024 -0.00003 -0.00020 -0.00030 -0.00022 -0.00022 -0.00015 0.00016 0.00009 -0.00002 -0.00008 0.00008 0.00033 -0.00009 0.00017 0.00006 -0.00020 0.00024 -0.00002 -0.00004 -0.00003 0.00003 0.00004 -0.00007 -0.00002 -0.00008 -0.00003 0.00007 0.00002 0.00005 0.00000 0.00052 -0.00012 0.00015 -0.00035 0.00062 0.00001 0.00015 0.00002 0.00015 0.00010 0.00009 -0.00023 0.00000 0.00004 -0.00009 0.00013 -0.00013 0.00010 -0.00006 0.00004 0.00001 -0.00001 -0.00006 -0.00001 0.00019 -0.00011 -0.00004 -0.00004 0.00003 0.00002 0.00003 0.00001 -0.00001 0.00001 0.00004 0.00000 0.00001 0.00013 0.00000 0.00004 -0.00002 -0.00003 0.00002 0.00004 0.00004 0.00001 -0.00006 -0.00012 0.00027 0.00006 0.00003 -0.00009 0.00006 -0.00009 0.00003 0.00019 -0.00017 -0.00009 0.00003 0.00013 -0.00009 -0.00014 0.00030 -0.00015 0.00011 -0.00002 -0.00009 -0.00008 0.00027 -0.00019 0.00004 -0.00010 0.00006 0.00007 -0.00016 0.00009 -0.00014 0.00007 0.00007 -0.00023 -0.00005 0.00028 0.00003 -0.00011 0.00008 -0.00005 0.00011 -0.00006 0.00001 0.00007 -0.00008 0.00018 -0.00030 0.00011 -0.00014 0.00001 0.00013 0.00004 -0.00007 0.00003 -0.00001 -0.00004 0.00004 0.00011 -0.00016 0.00005 0.00006 -0.00002 -0.00004 -0.00010 0.00013 -0.00003 -0.00004 0.00007 -0.00003 0.00087 -0.00052 0.00050 -0.00089 0.00207 -0.00148 0.00242 -0.00113 0.00113 0.00130 0.00078 0.00095 0.00003 0.00141 -0.00017 -0.00027 0.00004 -0.00016 0.00004 0.00005 -0.00109 -0.00103 -0.00130 -0.00241 -0.00235 -0.00262 -0.00245 0.00131 -0.00275 0.00101 -0.00055 -0.00046 -0.00025 -0.00016 0.00051 0.00030 0.00021 0.00000 0.00163 0.00086 0.00169 0.00092 0.00171 0.00095 0.00001 0.00026 -0.00008 0.00017 0.00004 0.00042 -0.00012 0.00026 -0.00031 -0.00065 -0.00014 -0.00048 -0.00002 -0.00006 0.00019 0.00015 0.00027 0.00025 0.00001 -0.00002 -0.00045 -0.00025 0.00029 0.00049 0.00018 0.00029 -0.00020 -0.00009 -0.00005 -0.00032 0.00031 0.00003 -0.00022 -0.00019 -0.00018 -0.00016 0.00017 0.00015 -0.00005 -0.00006 0.00001 0.00038 -0.00010 0.00027 0.00011 -0.00026 0.00039 0.00002 -0.00004 0.00000 -0.00002 0.00002 -0.00008 0.00000 -0.00012 -0.00004 0.00008 0.00000 0.00007 -0.00001 3.43872 2.38609 2.38475 2.66792 2.72914 2.74067 2.49855 2.65831 2.59133 2.57130 2.85322 2.78402 2.70452 2.68178 2.89446 2.08854 2.08507 2.68744 2.67184 2.66974 2.65405 2.06907 2.65423 2.06745 2.85229 2.65941 2.66578 2.06698 2.69134 2.06945 2.07047 2.67931 2.67120 2.06680 2.67175 2.06832 2.06938 2.66605 2.06711 2.67306 2.06886 2.67644 2.07051 2.06820 2.13448 2.12310 2.02538 2.06937 2.05273 2.15276 2.07197 2.05842 2.09189 2.09235 2.09894 1.98207 1.97384 1.88252 1.89253 1.88352 1.84210 2.10466 2.19100 1.98752 2.13033 2.07213 2.08072 2.11318 2.09289 2.07595 2.09314 2.06344 2.12661 2.09507 2.06048 2.12764 2.14943 2.10236 2.03139 2.08787 2.07497 2.12034 2.09897 2.06587 2.11835 2.09392 2.09672 2.09255 2.10460 2.09001 2.08858 2.04552 2.14780 2.08986 2.07662 2.09346 2.11308 2.09544 2.08901 2.09872 2.09902 2.08297 2.10118 2.07017 2.07362 2.13940 2.07343 2.10458 2.10518 2.14963 2.02525 2.10830 2.07262 2.11590 2.09467 -0.00173 3.13123 3.11612 -0.03410 3.13692 -0.00329 0.01782 -3.12238 -1.54253 1.65143 1.57673 -1.51250 0.00452 -3.12850 -0.00212 3.14053 -3.13934 -0.00031 -0.00134 3.14125 -1.41913 0.74725 2.77752 1.71430 -2.40250 -0.37223 -3.13474 0.00539 0.00213 -3.14093 -0.00301 3.13752 -3.13986 0.00067 -3.13790 0.00278 -0.00105 3.13963 0.09082 -3.04646 -2.11900 1.02689 2.17679 -0.96050 3.14086 -0.00224 0.00030 3.14038 0.04469 -3.09988 3.13441 -0.01016 3.09943 -0.04496 0.00909 -3.13530 0.00047 -3.14144 -3.14018 0.00109 -0.00088 3.14043 -3.14091 0.00041 3.11897 -0.02015 -0.02680 3.11726 -3.13853 -0.00394 0.00602 3.14061 -0.00409 -3.13849 3.14038 0.00599 0.00050 -3.14082 -3.14077 0.00110 0.00164 3.14128 3.14061 -0.00294 -0.00080 3.13521 -3.13531 0.00071 -0.00012 -3.13607 3.13423 -0.00172 -0.00132 3.13924 -3.14089 -0.00033 -0.00019 3.14071 -3.14075 0.00015 0.00159 -3.13931 -3.14104 0.00124 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000214 0.000036 0.009573 0.002081 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.241900e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 3 4 4 4 5 5 6 6 7 8 8 8 9 9 9 11 12 12 13 13 14 14 15 16 17 17 18 18 19 20 21 21 22 22 23 24 24 25 25 26 26 27 16 10 15 7 10 12 7 11 20 26 9 10 11 13 15 28 29 14 16 17 18 30 19 31 20 21 22 32 19 33 34 24 23 35 23 36 37 25 38 27 39 27 40 41 1.8194 1.2627 1.2619 1.412 1.4439 1.4503 1.3221 1.4067 1.3712 1.3606 1.5098 1.4734 1.4312 1.4191 1.5317 1.1051 1.1034 1.4221 1.4139 1.4127 1.4045 1.0949 1.4046 1.0941 1.5093 1.4074 1.4107 1.0938 1.4242 1.0951 1.0956 1.4178 1.4135 1.0937 1.4138 1.0945 1.0951 1.4107 1.0939 1.4145 1.0948 1.4163 1.0957 1.0944 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 7 7 10 7 20 4 4 5 10 10 11 7 7 7 15 15 28 2 2 4 5 5 8 4 4 16 8 8 18 11 11 19 3 3 9 1 1 12 12 12 22 13 13 19 14 14 18 6 6 15 16 16 23 17 17 23 21 21 22 20 20 25 24 24 27 6 6 27 25 25 26 4 4 4 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 12 11 26 5 9 9 11 13 13 15 28 29 28 29 29 4 8 8 8 14 14 16 17 17 18 30 30 19 31 31 9 20 20 12 21 21 22 32 32 19 33 33 18 34 34 15 24 24 23 35 35 23 36 36 22 37 37 25 38 38 27 39 39 27 40 40 26 41 41 122.2945 121.644 116.049 118.5732 117.5973 123.3408 118.7136 117.9443 119.8528 119.8882 120.2585 113.5539 113.1025 107.8658 108.4318 107.9104 105.5497 120.5963 125.5178 113.8853 122.0527 118.7254 119.2218 121.0812 119.8984 118.9542 119.9257 118.2319 121.8424 120.0346 118.0659 121.8995 123.1614 120.452 116.386 119.6396 118.8896 121.4706 120.2602 118.3718 121.3678 119.9755 120.1271 119.8974 120.5839 119.7446 119.6715 117.1894 123.0767 119.7337 118.9895 119.9459 121.0633 120.0575 119.6953 120.2458 120.2655 119.3476 120.3859 118.6057 118.8186 122.5756 118.7951 120.5844 120.6204 123.1707 116.0311 120.7982 118.7544 121.2281 120.0175 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 10 10 12 12 7 7 12 12 7 7 10 10 11 11 7 7 26 26 20 20 4 4 4 5 5 5 11 11 13 13 10 10 13 13 10 10 11 11 7 7 28 28 29 29 5 5 8 8 4 4 17 17 4 4 16 16 8 8 30 30 11 11 31 31 3 3 9 9 1 1 12 12 12 12 32 32 13 13 33 33 6 6 15 15 16 16 35 35 17 17 36 36 20 20 38 38 24 24 39 39 6 6 40 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 7 7 7 7 10 10 10 10 12 12 12 12 7 7 11 11 20 20 26 26 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 19 19 19 19 24 24 24 24 23 23 23 23 23 23 23 23 25 25 25 25 27 27 27 27 27 27 27 5 9 5 9 2 8 2 8 16 17 16 17 4 9 8 14 15 24 27 40 15 28 29 15 28 29 2 4 2 4 5 14 5 14 18 30 18 30 3 20 3 20 3 20 19 31 19 31 1 21 1 21 22 32 22 32 19 33 19 33 18 34 18 34 6 24 6 24 23 35 23 35 23 36 23 36 14 34 14 34 25 38 25 38 22 37 22 37 21 37 21 37 27 39 27 39 26 41 26 41 25 41 25 -0.1492 179.4361 178.5119 -1.9028 179.6138 -0.1033 0.8824 -178.8347 -88.445 94.5453 90.2953 -86.7143 0.2576 -179.3307 -0.1117 179.9544 -179.8735 -0.0084 -0.0787 179.9776 -81.2477 42.8736 159.2148 98.3601 -137.5186 -21.1774 -179.467 0.2338 0.2793 -180.0199 -0.1407 179.7928 -179.886 0.0475 -179.8177 0.1421 -0.0725 179.8873 5.1106 -174.5988 -121.5069 58.7837 124.6226 -55.0868 179.9573 -0.1433 0.0216 179.9209 2.5582 -177.6344 179.5956 -0.597 177.6021 -2.5388 0.5289 -179.612 0.0283 -179.9878 -179.9299 0.0539 -0.066 179.9195 -179.9614 0.0241 178.7297 -1.1401 -1.5525 178.5777 -179.8348 -0.2423 0.3563 179.9489 -0.2319 -179.8035 179.9132 0.3417 0.0412 -179.9444 -179.9427 0.0717 0.0843 179.9734 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361.6965999999997 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0.89283 -0.02995 0.20961 0.03109 1.17434 0.81402 0.75333 0.51456 0.82622 0.88437 0.92410 0.12304 0.10400 0.10719 1.17436 0.81410 0.75505 0.52323 0.83198 0.87917 0.91863 0.18940 0.02011 0.13350 1.17439 0.81411 0.75738 0.52895 0.82772 0.90192 0.89308 0.18302 0.14236 0.00117 1.17431 0.81399 0.75715 0.50483 0.93387 0.76538 0.95276 0.01013 0.18983 0.18211 1.17440 0.81409 0.76081 0.50672 0.94091 0.75282 0.92631 0.02820 0.21564 0.07441 1.17437 0.81409 0.77159 0.47607 0.88057 0.77180 0.95771 0.14362 0.20813 0.18877 1.17436 0.81411 0.76006 0.49126 0.95558 0.76977 0.91168 0.14520 0.19839 -0.05231 0.50766 0.21572 0.50176 0.19913 0.51392 0.21211 0.51647 0.22193 0.51349 0.20779 0.52000 0.24300 0.52002 0.24300 0.51485 0.22691 0.51891 0.23843 0.51870 0.24023 0.51131 0.19485 0.51900 0.22906 0.52154 0.22236 0.51671 0.23701 6.6409 0.2742 0.0464 6.6467 -123.7140 -152.3727 -160.2654 -8.8630 4.6621 0.8109 21.7367 -6.9220 -14.8147 -8.8630 4.6621 0.8109 144.6657 17.0621 56.7759 39.4290 126.9973 31.4985 35.8681 10.4599 4.6542 0.7694 -7246.7885 -3879.8015 -1199.9072 74.2921 -121.7045 -308.5543 -90.4034 -20.0364 -119.2510 -2053.4395 -1662.3634 -890.2393 12.9009 75.5286 12.7065 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361.6965999999997 AuxInfo=1/0/N:18,23,19,22,25,27,13,21,14,24,17,26,9,8,16,11,20,12,15,7,10,1,6,5,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,24.2,26.1,27.1/rA:41ClO1O1NN2N2C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s4s5;;s7;s2s4s8;s5s8;s4;s8;s11;s3s9;s1s12;s12;s13;s14s18;s6s15;s16;s17;s21s22;s20;s24;s6;s25s26;s9;s9;s13;s14;s17;s18;s19;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.920555 0.000000 5.719743 5.174996 0.000000 3.081775 2.352709 3.298970 0.000000 4.482668 4.172952 3.560520 2.407009 0.000000 5.847120 7.476690 3.609211 5.186496 5.041367 0.000000 3.612863 3.643035 2.846294 1.411987 1.322099 4.322843 0.000000 4.579816 2.434534 4.879658 2.445058 2.482727 7.115267 2.799049 0.000000 3.913381 4.866526 2.460300 2.514286 2.428639 2.820877 1.509810 4.308787 0.000000 3.666162 1.262730 4.374333 1.443873 2.912369 6.602936 2.501388 1.473360 3.864732 0.000000 4.901026 3.697436 4.517873 2.771521 1.406711 6.424848 2.346445 1.431170 3.728726 2.513617 0.000000 2.802466 2.732082 3.478801 1.450296 3.725323 5.038196 2.499156 3.767049 2.899924 2.455051 4.221583 0.000000 5.592739 2.921145 6.149778 3.761855 3.770313 8.530276 4.216991 1.419114 5.726708 2.503691 2.471634 4.954619 0.000000 6.116963 4.891291 5.582235 4.193454 2.433931 7.373582 3.634725 2.461243 4.861188 3.810240 1.422077 5.643397 2.840552 0.000000 5.138332 5.487620 1.261877 3.288986 3.365726 2.459533 2.544411 5.109192 1.531731 4.596098 4.584904 3.406359 6.485394 5.663771 0.000000 1.819414 3.400414 4.646646 2.493940 4.566576 5.331494 3.371143 4.618533 3.529787 3.329489 5.084037 1.413909 5.726647 6.470974 4.287264 0.000000 4.113871 3.323697 3.181347 2.478265 4.596911 5.249006 3.400129 4.592172 3.580661 3.282776 5.089500 1.412743 5.687339 6.481614 3.467292 2.434953 0.000000 6.668702 4.323350 6.952195 4.888332 4.247422 9.247164 5.032086 2.444378 6.503263 3.790526 2.840997 6.193749 1.404456 2.456981 7.270231 6.970219 6.943842 0.000000 6.891846 5.135214 6.703494 5.056833 3.721167 8.730126 4.794235 2.823984 6.135416 4.297339 2.448407 6.478210 2.449389 1.404590 6.913120 7.285405 7.280264 1.424180 0.000000 6.025369 6.901456 2.408459 4.691005 4.667875 1.371197 3.916875 6.586257 2.584350 6.054670 5.975035 4.575353 7.973585 6.962883 1.509263 5.198015 4.514361 8.719864 8.270295 0.000000 2.786589 4.393084 5.398327 3.789146 5.908748 5.792805 4.658826 5.938819 4.564094 4.569303 6.463806 2.461196 6.980859 7.861793 5.055817 1.407361 2.832816 8.274864 8.658015 5.704011 0.000000 4.627601 4.327019 4.188885 3.772207 5.929706 5.712596 4.675600 5.914945 4.599204 4.529751 6.465789 2.448368 6.945785 7.869321 4.371994 2.808204 1.410695 8.250879 8.652582 5.079849 2.451823 0.000000 4.103055 4.778468 5.199107 4.280345 6.483094 5.968300 5.187951 6.485054 5.014074 5.054906 7.051378 2.830754 7.510929 8.473329 5.085487 2.430441 2.446799 8.841853 9.263791 5.644661 1.413540 1.413807 0.000000 7.287977 7.790715 2.855695 5.734516 5.772151 2.452034 5.073261 7.568099 3.891880 7.022848 6.999591 5.532695 8.903570 7.936898 2.531943 6.257164 5.142331 9.639521 9.202360 1.417828 6.601264 5.543794 6.266961 0.000000 8.257822 9.113344 4.264094 7.022381 7.003610 2.843021 6.323608 8.910264 5.015371 8.355681 8.287011 6.731159 10.264491 9.180367 3.817562 7.289633 6.348381 10.979684 10.483358 2.432229 7.484125 6.560442 7.132326 1.410745 0.000000 6.975957 8.792013 4.740720 6.526348 6.360679 1.360617 5.682458 8.474297 4.179727 7.950656 7.754161 6.276783 9.888350 8.647290 3.706224 6.464478 6.380554 10.584225 10.020600 2.336670 6.739175 6.654806 6.828209 2.775362 2.436036 0.000000 8.121369 9.568364 5.048984 7.368200 7.260701 2.442539 6.584276 9.318816 5.133828 8.771152 8.624560 7.057787 10.716175 9.503746 4.280017 7.383094 6.898862 11.416593 10.861003 2.770910 7.548122 7.068552 7.391582 2.431746 1.414499 1.416325 0.000000 3.252742 4.989980 3.159876 2.756021 3.273761 2.724289 2.193233 4.850629 1.105141 4.164386 4.470514 2.669786 6.252532 5.672428 2.153594 2.876769 3.454018 7.143081 6.891706 2.823126 3.762387 4.217427 4.346039 4.170306 5.140962 4.002074 5.074135 0.000000 4.454870 5.706781 3.168443 3.384161 2.503996 2.687669 2.125869 4.770953 1.103440 4.607470 3.899748 3.936919 6.151662 4.788835 2.145539 4.423524 4.683843 6.733530 6.149189 2.786802 5.468783 5.679718 6.018877 4.128218 5.091930 3.959280 5.024827 1.758615 0.000000 5.735581 2.595850 6.661108 4.110379 4.643012 9.148411 4.859721 2.163961 6.349387 2.689486 3.451064 5.071313 1.094907 3.935103 7.061059 5.764883 5.706848 2.189498 3.455133 8.559665 6.895793 6.843862 7.369453 9.454245 10.827978 10.507684 11.314158 6.759850 6.898602 0.000000 6.619695 5.831637 5.711034 4.796381 2.626626 7.154753 3.943883 3.442320 4.912701 4.675234 2.164081 6.219740 3.934346 1.094052 5.677113 7.025870 7.051478 3.460233 2.189497 6.826140 8.412359 8.433064 9.033835 7.785681 8.943699 8.352313 9.202440 5.788172 4.608468 5.028664 0.000000 4.961341 3.468893 2.650374 2.672201 4.460078 5.428645 3.432733 4.437520 3.728421 3.319514 4.880900 2.158914 5.483136 6.193279 3.320045 3.418622 1.093822 6.661888 6.962777 4.465997 3.926432 2.189272 3.446995 4.913076 6.210830 6.569568 6.948945 3.906962 4.795354 5.554445 6.750262 0.000000 7.532431 5.001833 7.965009 5.874415 5.342373 10.338627 6.106955 3.438933 7.587399 4.673030 3.936054 7.118325 2.171556 3.444834 8.334624 7.858149 7.824592 1.095098 2.186849 9.793791 9.120966 9.090475 9.674318 10.686006 12.036845 11.677117 12.499395 8.205891 7.827268 2.531820 4.364068 7.530041 0.000000 7.880990 6.211380 7.581101 6.122636 4.599825 9.514666 5.761341 3.919598 7.028154 5.392953 3.440672 7.553677 3.438351 2.168017 7.781931 8.349347 8.348337 2.184846 1.095631 9.081709 9.730281 9.728846 10.349422 9.984679 11.230888 10.766252 11.595049 7.819615 6.929186 4.360695 2.526402 7.997335 2.512399 0.000000 2.904903 5.165303 6.385278 4.663373 6.663936 6.338983 5.461726 6.700178 5.307228 5.381983 7.214792 3.447036 7.692455 8.576411 5.922002 2.171072 3.926426 8.965001 9.354734 6.445430 1.093698 3.448947 2.188535 7.385245 8.152192 7.181255 8.060378 4.389913 6.100106 7.580040 9.110064 5.019939 9.783933 10.409925 0.000000 5.722079 5.072608 4.500294 4.648071 6.707940 6.213824 5.497182 6.673013 5.369602 5.331445 7.229226 3.437233 7.646053 8.600476 4.868014 3.902687 2.172044 8.936594 9.357513 5.445512 3.444194 1.094506 2.180756 5.637475 6.592045 7.044109 7.249869 5.078703 6.442520 7.505106 9.156053 2.522329 9.744094 10.419542 4.356697 0.000000 4.957875 5.749971 6.094582 5.375290 7.564852 6.626994 6.262329 7.558093 5.994066 6.115124 8.146150 3.925803 8.545298 9.568099 5.975852 3.421356 3.441181 9.892500 10.347458 6.358687 2.171300 2.182715 1.095062 6.854619 7.575646 7.332497 7.801485 5.267486 6.968626 8.345287 10.125157 4.358365 10.699098 11.435100 2.514632 2.519028 0.000000 7.624327 7.569841 2.522776 5.697098 5.822461 3.419904 5.160853 7.394408 4.230706 6.860362 6.915868 5.535089 8.656443 7.841296 2.716586 6.445974 4.944303 9.394651 9.024651 2.168404 6.809682 5.394598 6.327314 1.093865 2.201922 3.867418 3.443756 4.647896 4.610574 9.164205 7.760179 4.506216 10.401342 9.807902 7.693524 5.344628 6.930681 0.000000 9.253228 9.892855 4.950043 7.892320 7.904777 3.937822 7.247445 9.737579 6.008535 9.179637 9.141414 7.571393 11.057544 10.006826 4.709974 8.185212 7.039926 11.764551 11.279184 3.433463 8.306790 7.169151 7.816005 2.181856 1.094806 3.436565 2.185626 6.170442 6.119640 11.598719 9.767937 6.814046 12.801588 12.007899 8.995431 7.047959 8.180920 2.556824 0.000000 7.118020 9.356572 5.672039 7.088443 6.863077 2.088115 6.224216 9.013230 4.727353 8.510324 8.261784 6.836027 10.424986 9.116986 4.547403 6.831691 7.090255 11.096056 10.498824 3.312488 7.072750 7.321519 7.312354 3.870574 3.438239 1.095659 2.189875 4.408681 4.370948 11.057681 8.780835 7.390041 12.189733 11.219895 7.366097 7.789631 7.772858 4.961881 4.357983 0.000000 9.029087 10.631760 6.131174 8.435016 8.306432 3.418816 7.648525 10.396880 6.181495 9.846401 9.681244 8.083645 11.797108 10.530413 5.373323 8.329986 7.911837 12.484164 11.898824 3.864561 8.406265 7.986260 8.233863 3.435322 2.191743 2.180508 1.094422 6.066194 6.015195 12.399184 10.185980 7.988599 13.569331 12.609455 8.841781 8.122845 8.550648 4.372769 2.539543 2.524830 0.000000 0.2551495 0.1266346 0.1004643 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= 291 291 291 292 292 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 18915 NPrTT= 97628 LenC2= 15831 LenP2D= 49045. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 6.99D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 292 292 292 292 292 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1581.36484693777 -1581.06258747307 0.302259464699 -1581.70882434617 -0.646236873093 -1581.77328516566 -0.064460819495 -1581.82799687636 -0.054711710697 -1581.84052391095 -0.012527034590 -1581.84249465251 -0.001970741562 -1581.84260320360 -0.000108551088 -1581.84263920735 -0.000036003755 -1581.84245516221 0.000184045140 -1581.84247001317 -0.000014850953 -1581.84245974330 0.000010269869 -1581.84247221855 -0.000012475247 -1581.84247267173 -0.000000453180 -1581.84247267630 -0.000000004569 -1581.84247267681 -0.000000000515 -1581.84247267691 -0.000000000095 -1581.84247267695 -0.000000000042 -1581.84247268 18 1.576955063948e+03 -8.650287246123e+03 3.019983901649e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303212 IEndB= 303212 NGot= 939524096 MDV= 939331467 LenX= 939331467 LenY= 939237390 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 2.61271349e+00 1.07877139e-01 1.82668846e-02 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 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.021127700 0.007845981 -0.033077700 -0.001758710 -0.053745020 0.020774576 -0.022778092 0.009780866 0.044679061 0.000420079 -0.006102761 0.000331593 -0.008704728 0.018201226 -0.004181872 0.016538360 -0.004177907 -0.019738202 0.022279196 0.004096399 -0.004082034 0.010795372 -0.013014429 0.003573018 -0.011691676 -0.011420007 -0.005350764 -0.020601696 0.038171604 -0.012460466 0.007446975 0.014195580 -0.007013012 -0.004387750 0.018064127 0.004953252 -0.010633290 -0.004054427 0.004944138 -0.004375063 0.017858026 -0.006502680 0.008658565 -0.006651449 -0.018847190 0.013303671 -0.012184034 0.013832525 0.006064729 -0.000912749 0.012191318 -0.010937477 -0.008550029 0.006444706 0.004146569 0.012570178 -0.006265551 -0.051668519 -0.008096600 -0.007128554 0.003951868 -0.010844119 -0.005945263 0.005985647 -0.001059310 0.010672198 0.005372765 -0.007235553 0.001221301 0.023608668 0.011211508 0.025418671 0.013407630 0.007340610 0.017518532 -0.001626551 -0.008854888 -0.026933792 0.014212651 0.002314791 0.001320311 0.007214912 -0.003759329 -0.005424578 0.000753229 0.000309900 -0.004004113 0.003078486 -0.006932216 0.001787018 0.005635788 0.001834461 -0.002277036 -0.003187905 0.005731415 0.001348461 -0.006043074 -0.000437547 0.001988452 -0.002920739 0.005584553 -0.001314684 -0.001735823 -0.001711686 -0.005348904 0.002716776 -0.000559972 0.005273100 0.003013822 -0.005217123 -0.000351227 -0.008539674 -0.000111560 0.002592657 0.004137820 0.002095685 0.004676229 0.003732600 -0.001639948 -0.006815689 0.006242289 0.000065755 -0.002477807 0.053745020 0.013198848 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1581.87067629400 -1581.87072381651 -0.000047522513 -1581.87072392733 -0.000000110820 -1581.87072519842 -0.000001271092 -1581.87077679908 -0.000051600659 -1581.87078902208 -0.000012222999 -1581.87078548059 0.000003541491 -1581.87078938795 -0.000003907355 -1581.87078955175 -0.000000163807 -1581.87078955309 -0.000000001339 -1581.87078955323 -0.000000000138 -1581.87078955329 -0.000000000065 -1581.87078955328 0.000000000015 -1581.87078955 13 1.575156099647e+03 -8.594916030861e+03 2.993462914982e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303212 IEndB= 303212 NGot= 939524096 MDV= 939331467 LenX= 939331467 LenY= 939237390 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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2.764372 2.814442 2.661278 2.869666 2.877471 2.765488 2.863471 2.748186 2.827938 2.828705 2.770325 3.034340 3.108351 2.879725 3.265243 3.272406 3.160978 3.245807 3.053977 4.016089 4.269367 5.211831 5.222544 16.514001 16.581032 16.510100 34.889054 57.409165 57.408635 57.407013 57.413799 57.404771 57.408881 57.406959 57.407872 57.405620 57.402401 57.398481 57.405896 57.394485 57.395642 57.397623 57.393707 57.389573 57.395818 57.384914 57.384056 57.382390 80.069756 80.071820 80.067784 105.842599 105.842627 561.992296 1.575156099647D+03 PT6952.900S Thu Jun 1 06:16:54 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Cl O O N N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.031066 -0.211924 -0.189126 -0.312239 -0.006128 0.020755 0.086864 0.114582 -0.634681 0.129863 0.088578 0.594655 -0.328266 -0.376244 0.191257 -0.369349 -0.325661 -0.243569 -0.212722 0.020450 -0.225174 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 0.74384 1.22401 0.97492 1.00964 1.09113 0.92740 1.79873 1.80267 1.78591 0.22776 0.22723 0.22864 0.87049 0.92300 0.70882 0.88843 0.95025 0.64295 1.13252 0.85915 0.97385 0.86221 1.26635 1.07843 1.03150 0.41523 0.25899 0.35508 1.13254 0.85912 0.97531 0.88007 1.30589 0.96625 1.09262 0.41461 0.35109 0.23781 1.15922 0.83087 0.81997 0.78423 0.98322 0.97695 1.11832 0.13258 0.13933 0.39148 1.15972 0.83028 0.88463 0.74601 0.95010 1.07096 0.92184 -0.03255 0.20659 0.29513 1.15976 0.83028 0.88908 0.76132 1.03891 0.82901 1.05296 0.05361 0.28058 0.11352 1.17445 0.81394 0.77561 0.32378 0.92222 0.82382 0.77987 -0.04060 0.14778 0.16657 1.17429 0.81381 0.75010 0.46872 0.92029 0.88777 0.82237 -0.06679 -0.10912 0.17744 1.17416 0.81400 0.72448 0.71175 0.85508 0.95730 0.91071 0.09582 0.25281 0.14439 1.17451 0.81380 0.78716 0.24303 0.83072 0.89753 0.76657 0.12909 0.06659 0.15871 1.17437 0.81384 0.76452 0.39504 0.85867 0.92640 0.79661 0.00966 -0.00267 0.18884 1.17432 0.81393 0.75777 0.33344 0.83470 0.82448 0.92504 0.10154 -0.11389 -0.21750 1.17439 0.81400 0.75535 0.56159 0.90602 0.93544 0.76661 0.07294 0.12338 0.21268 1.17439 0.81401 0.75468 0.55087 0.91636 0.91580 0.78135 0.03555 0.19326 0.22494 1.17467 0.81369 0.79697 0.36000 0.91263 0.66286 0.86861 0.03889 0.15519 0.00428 1.17449 0.81379 0.74274 0.73679 0.83662 0.91883 0.77988 0.17940 0.10564 0.01256 1.17441 0.81398 0.75988 0.53512 0.80247 0.89993 0.90654 0.14550 0.10701 0.14040 1.17440 0.81414 0.75408 0.54221 0.93530 0.89426 0.77717 0.15634 -0.01635 0.21325 1.17444 0.81412 0.75867 0.52641 0.91818 0.91518 0.76364 0.03717 0.09468 0.20305 1.17440 0.81387 0.76571 0.44402 0.91424 0.78520 0.87354 -0.02221 0.22396 0.00585 1.17438 0.81406 0.75348 0.53207 0.81411 0.87804 0.92537 0.14796 0.10803 0.08920 1.17440 0.81414 0.75463 0.53694 0.81662 0.87090 0.92295 0.19626 0.03082 0.12667 1.17443 0.81415 0.75722 0.54145 0.81330 0.89615 0.89082 0.19801 0.14315 -0.00921 1.17440 0.81403 0.75833 0.53370 0.91562 0.73470 0.95683 -0.00151 0.20259 0.17880 1.17444 0.81414 0.76023 0.52115 0.92799 0.73780 0.93082 0.04568 0.22617 0.04808 1.17443 0.81415 0.77136 0.49413 0.86579 0.75271 0.96402 0.14033 0.21430 0.17462 1.17443 0.81415 0.76087 0.51338 0.94190 0.74582 0.91376 0.13825 0.22677 -0.07061 0.50027 0.21350 0.49862 0.19937 0.50995 0.21919 0.51221 0.22704 0.50884 0.21401 0.51528 0.25190 0.51543 0.25239 0.51094 0.23236 0.51452 0.24797 0.51450 0.24977 0.50762 0.21101 0.51368 0.23797 0.51549 0.23340 0.51244 0.24902 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Cl O O N N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.025820 -0.233309 -0.215312 -0.336173 -0.032709 -0.009035 0.112560 0.161124 -0.640503 0.132282 0.074719 0.566175 -0.322400 -0.361204 0.212220 -0.300753 -0.285254 -0.244813 -0.205536 0.021429 -0.236705 -0.244326 -0.219451 -0.267487 -0.186490 -0.365824 -0.158711 0.286222 0.302006 0.270856 0.260753 0.277149 0.232819 0.232180 0.256705 0.237512 0.235731 0.281374 0.248349 0.251114 0.238537 0.00000 2.51845103e+00 3.47743307e-01 6.28787131e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.4013 0.8839 0.1598 6.4640 -120.5383 -153.4106 -161.1330 -9.5159 3.0902 -1.0485 24.4890 -8.3833 -16.1057 -9.5159 3.0902 -1.0485 137.7089 17.3270 57.6391 35.1804 135.2617 23.9876 39.0177 9.1169 8.2540 -3.5542 -7362.2142 -3784.9282 -1277.4154 146.8590 -116.3957 -312.3990 -20.5154 -16.2806 -45.2650 -2096.9097 -1722.2233 -889.5011 2.9217 66.6713 27.0328 0 -1581.8707896 4.196E-9 7.587E-5 18.2069579,-6.2327601,-11.9741978,-7.0748361,2.2975244,-0.7795009 C01 [X(C21H14Cl1N3O2)] 2.518451 0.3477433 0.0628787 @ -0.000046358 0.000020571 -0.000062859 0.000109693 0.000113967 0.000157085 -0.000066316 -0.000019440 0.000101416 0.000231431 0.000183080 -0.000016858 0.000006419 0.000078266 -0.000028202 0.000056047 -0.000003644 -0.000001558 -0.000066041 -0.000196867 0.000001999 0.000091801 0.000034511 0.000134023 0.000029787 0.000080445 0.000067980 -0.000438420 -0.000208980 -0.000348650 0.000013868 -0.000027173 0.000019526 0.000010532 0.000019504 0.000008693 0.000019795 -0.000014610 0.000022183 -0.000060104 0.000022833 0.000017791 -0.000007436 0.000058193 -0.000106274 0.000111636 -0.000028874 0.000107384 0.000017987 -0.000075314 0.000048252 -0.000027615 0.000015883 -0.000016495 0.000030337 -0.000012536 -0.000010532 -0.000080864 0.000006106 0.000077502 -0.000007485 0.000002803 0.000016313 -0.000030360 0.000017824 0.000014861 -0.000029082 0.000001128 -0.000003237 -0.000006712 -0.000006795 -0.000015180 0.000051001 0.000017056 0.000009747 0.000083151 0.000003954 -0.000065044 -0.000009378 -0.000000367 -0.000029666 -0.000006275 -0.000051043 -0.000008045 -0.000015825 -0.000056586 0.000019088 0.000011741 0.000002401 -0.000005043 0.000008258 -0.000013899 -0.000010587 0.000011821 0.000006731 -0.000028770 -0.000002908 0.000013341 0.000001377 -0.000014964 -0.000000361 -0.000013031 -0.000007234 -0.000001577 -0.000001427 0.000006126 0.000018885 0.000004178 0.000013109 0.000003263 -0.000001527 -0.000010758 0.000001623 -0.000014653 -0.000006579 -0.000001469 -0.000017212 0.000015772 -0.000001661 -0.000006281 0.000010402 -0.000001173 -0.000018267 361.6965999999997 AuxInfo=1/0/N:18,23,19,22,25,27,13,21,14,24,17,26,9,8,16,11,20,12,15,7,10,1,6,5,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,24.2,26.1,27.1/rA:41ClO1O1NN2N2C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s4s5;;s7;s2s4s8;s5s8;s4;s8;s11;s3s9;s1s12;s12;s13;s14s18;s6s15;s16;s17;s21s22;s20;s24;s6;s25s26;s9;s9;s13;s14;s17;s18;s19;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000063834 EM64L-G09RevD.01 1-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C21H14ClN3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 361.6965999999997 0 1 AuxInfo=1/0/N:18,23,19,22,25,27,13,21,14,24,17,26,9,8,16,11,20,12,15,7,10,1,6,5,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,24.2,26.1,27.1/rA:41ClO1O1NN2N2C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s4s5;;s7;s2s4s8;s5s8;s4;s8;s11;s3s9;s1s12;s12;s13;s14s18;s6s15;s16;s17;s21s22;s20;s24;s6;s25s26;s9;s9;s13;s14;s17;s18;s19;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15184.inp" -scrdir="/scratch/" chk=000063834-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000063834 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 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000431 0.000076 0.071444 0.022198 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.618066e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2444.4262498828 306 716 306 97 97 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 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361.6965999999997 AuxInfo=1/0/N:18,23,19,22,25,27,13,21,14,24,17,26,9,8,16,11,20,12,15,7,10,1,6,5,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,24.2,26.1,27.1/rA:41ClO1O1NN2N2C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s4s5;;s7;s2s4s8;s5s8;s4;s8;s11;s3s9;s1s12;s12;s13;s14s18;s6s15;s16;s17;s21s22;s20;s24;s6;s25s26;s9;s9;s13;s14;s17;s18;s19;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.920555 0.000000 5.719742 5.174996 0.000000 3.081774 2.352709 3.298970 0.000000 4.482668 4.172952 3.560520 2.407009 0.000000 5.847119 7.476689 3.609211 5.186495 5.041366 0.000000 3.612863 3.643035 2.846294 1.411987 1.322098 4.322843 0.000000 4.579816 2.434534 4.879658 2.445059 2.482727 7.115267 2.799048 0.000000 3.913381 4.866527 2.460300 2.514287 2.428639 2.820876 1.509811 4.308787 0.000000 3.666161 1.262729 4.374334 1.443873 2.912369 6.602935 2.501388 1.473360 3.864732 0.000000 4.901026 3.697436 4.517873 2.771522 1.406711 6.424848 2.346444 1.431169 3.728726 2.513617 0.000000 2.802466 2.732082 3.478802 1.450295 3.725323 5.038196 2.499156 3.767049 2.899924 2.455051 4.221583 0.000000 5.592740 2.921145 6.149777 3.761856 3.770313 8.530276 4.216991 1.419114 5.726708 2.503691 2.471633 4.954619 0.000000 6.116963 4.891292 5.582235 4.193455 2.433932 7.373582 3.634725 2.461243 4.861189 3.810241 1.422078 5.643397 2.840552 0.000000 5.138332 5.487620 1.261877 3.288986 3.365727 2.459532 2.544412 5.109192 1.531731 4.596098 4.584904 3.406359 6.485394 5.663772 0.000000 1.819414 3.400415 4.646646 2.493940 4.566576 5.331494 3.371144 4.618534 3.529787 3.329489 5.084037 1.413910 5.726648 6.470975 4.287264 0.000000 4.113870 3.323697 3.181347 2.478265 4.596910 5.249006 3.400129 4.592172 3.580661 3.282775 5.089499 1.412743 5.687339 6.481614 3.467292 2.434953 0.000000 6.668701 4.323350 6.952194 4.888332 4.247422 9.247163 5.032085 2.444378 6.503263 3.790526 2.840997 6.193748 1.404455 2.456981 7.270231 6.970219 6.943841 0.000000 6.891846 5.135214 6.703494 5.056833 3.721168 8.730126 4.794235 2.823984 6.135416 4.297340 2.448407 6.478210 2.449389 1.404590 6.913120 7.285406 7.280263 1.424181 0.000000 6.025368 6.901456 2.408459 4.691004 4.667875 1.371197 3.916876 6.586257 2.584349 6.054670 5.975035 4.575354 7.973585 6.962883 1.509263 5.198015 4.514361 8.719864 8.270295 0.000000 2.786588 4.393085 5.398328 3.789145 5.908748 5.792805 4.658827 5.938819 4.564094 4.569303 6.463806 2.461196 6.980859 7.861794 5.055817 1.407361 2.832816 8.274863 8.658015 5.704011 0.000000 4.627600 4.327019 4.188885 3.772207 5.929706 5.712595 4.675600 5.914946 4.599204 4.529750 6.465789 2.448368 6.945785 7.869321 4.371994 2.808204 1.410695 8.250879 8.652582 5.079848 2.451824 0.000000 4.103054 4.778468 5.199107 4.280345 6.483094 5.968300 5.187951 6.485054 5.014075 5.054906 7.051377 2.830754 7.510929 8.473330 5.085487 2.430441 2.446800 8.841853 9.263791 5.644662 1.413540 1.413807 0.000000 7.287977 7.790716 2.855695 5.734516 5.772151 2.452034 5.073261 7.568099 3.891880 7.022848 6.999590 5.532695 8.903570 7.936898 2.531943 6.257165 5.142331 9.639521 9.202359 1.417828 6.601264 5.543794 6.266962 0.000000 8.257821 9.113344 4.264094 7.022381 7.003609 2.843021 6.323608 8.910264 5.015371 8.355681 8.287011 6.731159 10.264490 9.180368 3.817562 7.289633 6.348380 10.979684 10.483357 2.432228 7.484125 6.560441 7.132326 1.410744 0.000000 6.975957 8.792014 4.740720 6.526348 6.360679 1.360618 5.682459 8.474297 4.179727 7.950656 7.754161 6.276784 9.888350 8.647291 3.706224 6.464478 6.380554 10.584225 10.020600 2.336670 6.739175 6.654805 6.828209 2.775362 2.436036 0.000000 8.121368 9.568365 5.048984 7.368200 7.260701 2.442539 6.584276 9.318816 5.133827 8.771152 8.624560 7.057788 10.716175 9.503746 4.280017 7.383094 6.898862 11.416592 10.861003 2.770911 7.548122 7.068552 7.391582 2.431746 1.414500 1.416325 0.000000 3.252741 4.989980 3.159876 2.756021 3.273760 2.724288 2.193233 4.850629 1.105141 4.164386 4.470514 2.669786 6.252532 5.672428 2.153594 2.876769 3.454018 7.143080 6.891705 2.823126 3.762387 4.217427 4.346040 4.170306 5.140962 4.002075 5.074135 0.000000 4.454870 5.706782 3.168443 3.384161 2.503995 2.687669 2.125870 4.770953 1.103441 4.607470 3.899748 3.936920 6.151662 4.788835 2.145540 4.423525 4.683843 6.733529 6.149189 2.786803 5.468784 5.679718 6.018878 4.128218 5.091930 3.959280 5.024827 1.758615 0.000000 5.735581 2.595849 6.661108 4.110379 4.643012 9.148410 4.859720 2.163961 6.349387 2.689486 3.451064 5.071312 1.094908 3.935104 7.061059 5.764883 5.706847 2.189499 3.455134 8.559664 6.895793 6.843862 7.369452 9.454245 10.827977 10.507684 11.314158 6.759850 6.898601 0.000000 6.619694 5.831636 5.711034 4.796382 2.626626 7.154752 3.943882 3.442320 4.912701 4.675234 2.164081 6.219740 3.934346 1.094052 5.677113 7.025871 7.051478 3.460233 2.189497 6.826140 8.412359 8.433064 9.033836 7.785681 8.943699 8.352313 9.202440 5.788172 4.608468 5.028664 0.000000 4.961340 3.468894 2.650374 2.672201 4.460078 5.428645 3.432734 4.437521 3.728422 3.319515 4.880900 2.158913 5.483137 6.193280 3.320045 3.418622 1.093822 6.661888 6.962778 4.465996 3.926432 2.189272 3.446995 4.913076 6.210830 6.569569 6.948945 3.906963 4.795355 5.554445 6.750262 0.000000 7.532431 5.001833 7.965010 5.874416 5.342373 10.338627 6.106955 3.438934 7.587400 4.673031 3.936054 7.118325 2.171557 3.444834 8.334624 7.858150 7.824592 1.095099 2.186849 9.793791 9.120967 9.090475 9.674318 10.686006 12.036845 11.677118 12.499395 8.205891 7.827268 2.531821 4.364069 7.530042 0.000000 7.880990 6.211380 7.581101 6.122636 4.599825 9.514665 5.761340 3.919597 7.028154 5.392953 3.440672 7.553677 3.438351 2.168017 7.781930 8.349348 8.348336 2.184847 1.095631 9.081708 9.730281 9.728846 10.349422 9.984679 11.230888 10.766252 11.595048 7.819614 6.929185 4.360696 2.526401 7.997335 2.512399 0.000000 2.904903 5.165303 6.385278 4.663372 6.663936 6.338982 5.461727 6.700179 5.307227 5.381982 7.214791 3.447036 7.692455 8.576412 5.922002 2.171071 3.926426 8.965001 9.354735 6.445430 1.093698 3.448947 2.188534 7.385245 8.152192 7.181255 8.060378 4.389913 6.100106 7.580040 9.110063 5.019939 9.783934 10.409925 0.000000 5.722078 5.072608 4.500295 4.648071 6.707940 6.213823 5.497183 6.673014 5.369603 5.331445 7.229225 3.437233 7.646053 8.600477 4.868014 3.902687 2.172044 8.936594 9.357513 5.445511 3.444194 1.094506 2.180756 5.637476 6.592044 7.044109 7.249869 5.078703 6.442520 7.505106 9.156053 2.522329 9.744095 10.419542 4.356696 0.000000 4.957875 5.749972 6.094582 5.375289 7.564852 6.626993 6.262329 7.558094 5.994066 6.115124 8.146150 3.925803 8.545299 9.568100 5.975852 3.421355 3.441181 9.892499 10.347459 6.358687 2.171300 2.182715 1.095062 6.854619 7.575646 7.332497 7.801484 5.267487 6.968626 8.345287 10.125157 4.358365 10.699099 11.435100 2.514632 2.519027 0.000000 7.624327 7.569841 2.522776 5.697098 5.822461 3.419903 5.160853 7.394408 4.230705 6.860362 6.915867 5.535089 8.656443 7.841296 2.716586 6.445974 4.944303 9.394651 9.024650 2.168403 6.809682 5.394598 6.327314 1.093865 2.201921 3.867418 3.443756 4.647896 4.610574 9.164205 7.760179 4.506216 10.401342 9.807902 7.693523 5.344629 6.930681 0.000000 9.253228 9.892856 4.950043 7.892320 7.904777 3.937822 7.247446 9.737579 6.008535 9.179637 9.141414 7.571393 11.057544 10.006827 4.709974 8.185212 7.039926 11.764551 11.279184 3.433463 8.306790 7.169150 7.816005 2.181856 1.094806 3.436565 2.185627 6.170442 6.119641 11.598719 9.767937 6.814045 12.801588 12.007899 8.995431 7.047959 8.180919 2.556824 0.000000 7.118019 9.356572 5.672039 7.088443 6.863076 2.088116 6.224217 9.013230 4.727353 8.510324 8.261784 6.836027 10.424986 9.116986 4.547403 6.831691 7.090255 11.096056 10.498824 3.312489 7.072750 7.321519 7.312354 3.870575 3.438240 1.095660 2.189875 4.408681 4.370948 11.057680 8.780835 7.390041 12.189733 11.219894 7.366097 7.789631 7.772858 4.961881 4.357984 0.000000 9.029087 10.631760 6.131174 8.435016 8.306432 3.418816 7.648526 10.396879 6.181495 9.846401 9.681244 8.083645 11.797108 10.530413 5.373323 8.329986 7.911837 12.484163 11.898824 3.864562 8.406265 7.986260 8.233864 3.435322 2.191744 2.180508 1.094422 6.066194 6.015196 12.399184 10.185980 7.988599 13.569331 12.609454 8.841781 8.122845 8.550647 4.372769 2.539543 2.524831 0.000000 C21H14ClN3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361.6965999999997 AuxInfo=1/0/N:18,23,19,22,25,27,13,21,14,24,17,26,9,8,16,11,20,12,15,7,10,1,6,5,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,24.2,26.1,27.1/rA:41ClO1O1NN2N2C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s4s5;;s7;s2s4s8;s5s8;s4;s8;s11;s3s9;s1s12;s12;s13;s14s18;s6s15;s16;s17;s21s22;s20;s24;s6;s25s26;s9;s9;s13;s14;s17;s18;s19;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2551495 0.1266346 0.1004643 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= 18915 NPrTT= 97628 LenC2= 15831 LenP2D= 49045. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 6.99D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 291 291 291 291 291 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1581.41928580472 -1580.69913206499 0.720153739725 -1581.39921423236 -0.700082167366 -1581.78338137156 -0.384167139204 -1581.82343538304 -0.040054011473 -1581.86634448919 -0.042909106158 -1581.87010184944 -0.003757360241 -1581.87066665895 -0.000564809513 -1581.87075865470 -0.000091995753 -1581.87079287932 -0.000034224619 -1581.87079281395 0.000000065373 -1581.87081113596 -0.000018322017 -1581.87082441805 -0.000013282089 -1581.87082141454 0.000003003510 -1581.87082490106 -0.000003486519 -1581.87082500512 -0.000000104058 -1581.87082500779 -0.000000002669 -1581.87082500773 0.000000000056 -1581.87082500782 -0.000000000085 -1581.87082500782 -0.000000000003 -1581.87082501 20 1.575155921209e+03 -8.594915725627e+03 2.993462729528e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 303712 IEndB= 303712 NGot= 402653184 MDV= 402460055 LenX= 402460055 LenY= 402365978 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 402652464 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 730000000 NMat= 126 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 2.03D-14 1.00D-09 XBig12= 6.98D+02 1.18D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 2.03D-14 1.00D-09 XBig12= 2.22D+02 2.93D+00. 123 vectors produced by pass 2 Test12= 2.03D-14 1.00D-09 XBig12= 1.05D+00 1.38D-01. 123 vectors produced by pass 3 Test12= 2.03D-14 1.00D-09 XBig12= 1.11D-03 2.56D-03. 110 vectors produced by pass 4 Test12= 2.03D-14 1.00D-09 XBig12= 2.62D-07 5.55D-05. 23 vectors produced by pass 5 Test12= 2.03D-14 1.00D-09 XBig12= 3.58D-11 6.93D-07. 3 vectors produced by pass 6 Test12= 2.03D-14 1.00D-09 XBig12= 7.36D-15 6.14D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 628 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 263.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 344.021 40.876 241.425 0.840 -14.785 205.054 591.059 67.124 478.313 17.155 -44.405 465.254 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8489S Thu Jun 1 06:53:36 2017 -100.71277 -18.77517 -18.73801 -14.06568 -14.02679 -13.99788 -10.00957 -10.00813 -9.99417 -9.97978 -9.96984 -9.96829 -9.96221 -9.94974 -9.94858 -9.94558 -9.94167 -9.93018 -9.92850 -9.92525 -9.92338 -9.92255 -9.92011 -9.91637 -9.91255 -9.91219 -9.90911 -9.19164 -7.01748 -7.00375 -7.00316 -0.97217 -0.96010 -0.90763 -0.89309 -0.84987 -0.80931 -0.77902 -0.76987 -0.75815 -0.73373 -0.71676 -0.70616 -0.68833 -0.67751 -0.67182 -0.61980 -0.60537 -0.59614 -0.58357 -0.56900 -0.55683 -0.54372 -0.52655 -0.50715 -0.50151 -0.47867 -0.46576 -0.45962 -0.45117 -0.44426 -0.43620 -0.42476 -0.41954 -0.41520 -0.41013 -0.40234 -0.39667 -0.39335 -0.39125 -0.38390 -0.37660 -0.37377 -0.37165 -0.35978 -0.35362 -0.34800 -0.34394 -0.33721 -0.33148 -0.32771 -0.32181 -0.31644 -0.31262 -0.29752 -0.28556 -0.27682 -0.26398 -0.25740 -0.24958 -0.24003 -0.23279 -0.23163 -0.21954 -0.21642 -0.21132 -0.20196 -0.12036 -0.08254 -0.07465 -0.06885 -0.06143 -0.05509 -0.03196 -0.02472 -0.01171 0.02147 0.06930 0.07404 0.08565 0.09616 0.10040 0.10520 0.10749 0.11010 0.12222 0.12417 0.12992 0.13155 0.13329 0.13440 0.13932 0.14050 0.14487 0.15332 0.15972 0.16507 0.17509 0.17768 0.18423 0.19847 0.20024 0.20522 0.21062 0.21190 0.22047 0.22694 0.23911 0.24301 0.24438 0.24792 0.25417 0.25795 0.25976 0.26739 0.26970 0.27747 0.28585 0.28728 0.29031 0.29681 0.30191 0.30433 0.30855 0.31332 0.32443 0.32655 0.33166 0.33581 0.33674 0.33930 0.34461 0.34763 0.35107 0.35326 0.35560 0.36021 0.36353 0.36678 0.37116 0.37649 0.37855 0.38090 0.38448 0.39452 0.40007 0.40114 0.40568 0.41084 0.41782 0.42198 0.42275 0.43240 0.43544 0.44336 0.45014 0.45907 0.46907 0.47650 0.47782 0.48651 0.49683 0.50954 0.51179 0.51958 0.52931 0.53607 0.53956 0.54545 0.55462 0.56310 0.57750 0.57913 0.58797 0.59796 0.59852 0.60069 0.61534 0.61950 0.62420 0.62796 0.63987 0.64504 0.65600 0.67230 0.67958 0.68833 0.69994 0.70703 0.73177 0.73675 0.74155 0.75482 0.77146 0.78582 0.79673 0.81711 0.82325 0.83702 0.86373 0.86928 0.87923 0.88403 0.89565 0.89764 0.90722 0.91477 0.92292 0.93085 0.94281 0.95393 0.96736 0.97137 0.99315 1.00822 1.01603 1.02348 1.03272 1.04185 1.05441 1.07661 1.10106 1.11200 1.12214 1.13456 1.14849 1.16202 1.17105 1.17920 1.19792 1.21248 1.22441 1.25345 1.26739 1.30765 1.31943 1.38913 1.45511 1.45815 1.47056 1.48488 1.50404 1.55462 1.71346 1.74242 5.88872 5.90538 5.92435 8.85709 22.26745 22.31437 22.35749 22.44195 22.49785 22.50711 22.51874 22.53818 22.55970 22.57411 22.59037 22.61010 22.62482 22.63759 22.64936 22.67698 22.67754 22.69654 22.71243 22.76446 22.77695 31.51332 31.54479 31.56739 41.54493 41.58121 217.76544 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Cl O O N N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.025812 -0.233307 -0.215324 -0.336164 -0.032711 -0.009027 0.112565 0.161167 -0.640516 0.132269 0.074720 0.566140 -0.322415 -0.361209 0.212224 -0.300779 -0.285143 -0.244811 -0.205549 0.021375 -0.236696 -0.244332 -0.219444 -0.267480 -0.186480 -0.365808 -0.158720 0.286228 0.302011 0.270860 0.260752 0.277103 0.232819 0.232185 0.256699 0.237511 0.235722 0.281368 0.248351 0.251113 0.238543 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl O O N N N C C C C C C C C C C C C C C C C C C C C C -0.025812 -0.233307 -0.215324 -0.336164 -0.032711 -0.009027 0.112565 0.161167 -0.052276 0.132269 0.074720 0.566140 -0.051556 -0.100457 0.212224 -0.300779 -0.008039 -0.011992 0.026636 0.021375 0.020003 -0.006821 0.016278 0.013889 0.061871 -0.114696 0.079823 0.00000 2.52200240e+00 -3.25779969e-01 -3.04999668e-02 3.44020929e+02 4.08758747e+01 2.41425396e+02 8.40458027e-01 -1.47853562e+01 2.05054145e+02 -4.9945 -4.0222 0.0005 0.0011 0.0013 4.7555 12.9310 24.6076 33.9789 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.8495 24.5104 33.9518 35.7285 42.3343 65.2638 88.1280 105.7655 111.8264 135.0513 147.5575 153.9099 172.5119 210.7386 260.4861 281.0885 288.4026 301.8063 312.9057 334.7339 384.2067 388.8106 415.2780 427.6470 446.5282 455.8964 488.9536 493.7284 504.8355 534.6392 538.2831 553.3720 568.2696 608.4031 619.8832 622.2905 648.0750 657.2837 690.5006 698.6929 720.6241 722.9002 747.7745 762.0033 783.7778 785.2940 795.3170 825.2378 842.6376 850.4309 872.1492 897.3433 918.9850 940.0880 951.9012 965.8926 975.9239 979.0337 979.9516 989.4016 1002.3795 1006.0104 1016.3284 1022.0619 1026.2685 1035.8333 1044.5542 1072.2525 1084.9269 1103.4978 1125.6953 1153.3075 1161.0368 1164.7923 1172.8033 1214.8635 1224.2836 1240.3141 1243.9862 1268.7012 1282.6685 1290.0914 1316.8948 1327.7718 1331.5631 1369.7194 1392.2511 1405.4548 1415.1793 1426.1577 1445.8513 1452.9290 1458.2801 1465.6259 1557.5916 1560.6314 1564.9541 1569.6533 1579.9176 1602.1508 1607.9595 1614.4595 1625.6972 3022.6720 3080.5212 3134.3592 3135.3386 3141.8688 3148.0794 3149.2391 3158.0203 3164.2625 3167.3348 3172.1886 3173.6893 3178.2635 3180.2338 6.8051 7.7462 5.2486 6.9642 6.1615 5.7329 7.0456 10.0741 5.7088 6.0597 5.9848 5.5302 6.7951 5.2870 4.1674 5.4997 7.8989 4.4247 6.3329 4.6914 2.9567 8.2871 3.9374 4.0393 7.3751 3.4701 5.1427 6.8835 4.2080 4.3706 4.6200 8.9576 3.4284 7.2637 5.8230 5.6433 6.3027 6.0396 4.4563 6.5095 4.7904 5.7514 2.2756 1.2620 1.5302 1.6491 3.4607 6.1370 4.9039 3.0646 1.7678 1.5264 1.3176 3.0620 1.4367 6.8766 1.7102 1.3760 3.7406 1.3704 1.3327 4.7591 1.3535 2.8717 2.9929 2.2894 2.7342 3.0810 1.6080 1.8871 1.5890 1.3706 1.0824 1.1137 1.0567 2.0813 2.3356 2.6600 2.9125 1.7576 1.5823 1.8817 2.9141 3.7031 4.3185 10.5897 10.1697 1.1602 1.9826 2.2023 2.2121 2.7032 2.6929 2.7479 8.7421 6.2277 7.2518 5.8144 6.6897 7.2198 9.0700 7.9127 9.5665 1.0626 1.0957 1.0861 1.0885 1.0863 1.0903 1.0901 1.0913 1.0955 1.0949 1.0952 1.0998 1.1007 1.1001 0.0007 0.0027 0.0036 0.0052 0.0065 0.0144 0.0322 0.0664 0.0421 0.0651 0.0768 0.0772 0.1191 0.1383 0.1666 0.2560 0.3871 0.2375 0.3653 0.3097 0.2572 0.7381 0.4001 0.4352 0.8664 0.4249 0.7244 0.9886 0.6319 0.7361 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