Gaussian 09 GINC-KIMIK2027 CBGUSER 000020663 EM64L-G09RevD.01 25-Apr-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 347.64859999999976 0 1 AuxInfo=1/0/N:21,22,24,25,16,18,10,11,13,14,15,20,23,12,17,19,1,8,7,6,9,2,3,4,5/E:(1,2)(3,4)(7,8)(9,10)(22,23)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,24.1,25.1/rA:42ClOOO1O1NN2N2NCCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s4s5;s6;s6;s6;s2s10;s3s11;s12;s12;s1s15;s16;s7s17s18;s8;s20;s20;s9;s21s23;s22s23;s10;s10;s11;s11;s13;s13;s14;s14;s15;s16;s18;s2;s3;s21;s22;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19545.inp" -scrdir="/scratch/" chk=000020663.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 000020663 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 35 16 16 16 16 14 14 14 14 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 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 3 0 0 0 0 2 2 2 2 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 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 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 1 2 2 3 3 4 5 6 6 6 7 7 8 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 20 20 21 21 22 22 23 23 24 25 17 13 37 14 38 9 9 10 11 12 8 19 20 23 13 26 27 14 28 29 15 16 30 31 32 33 17 34 18 35 19 19 36 21 22 24 39 25 40 24 25 41 42 1.7268 1.4221 0.9724 1.422 0.9724 1.2549 1.2547 1.4493 1.4493 1.4105 1.2534 1.4054 1.3984 1.4198 1.5192 1.0969 1.0989 1.5192 1.0967 1.099 1.395 1.3949 1.0934 1.0957 1.0935 1.0952 1.395 1.0848 1.3947 1.0842 1.3928 1.3928 1.0871 1.3948 1.395 1.3948 1.0869 1.3948 1.087 1.395 1.395 1.087 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 14 10 10 11 8 7 4 4 5 6 6 6 13 13 26 6 6 6 14 14 28 6 6 15 2 2 2 10 10 30 3 3 3 11 11 32 12 12 17 12 12 18 1 1 15 16 16 19 7 7 17 8 8 21 20 20 24 20 20 25 9 9 24 21 21 23 22 22 23 2 3 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 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 37 38 11 12 12 19 20 5 23 23 13 26 27 26 27 27 14 28 29 28 29 29 15 16 16 10 30 31 30 31 31 11 32 33 32 33 33 17 34 34 18 35 35 15 19 19 19 36 36 17 18 18 21 22 22 24 39 39 25 40 40 24 25 25 23 41 41 23 42 42 107.0681 107.4678 119.1612 120.4184 120.4173 109.99 110.0137 122.0151 118.9878 118.997 110.0087 113.2138 109.998 112.1922 108.1135 102.9875 110.0024 113.1024 109.9758 112.2883 108.1559 102.9942 120.024 119.9718 120.0041 109.4579 108.0385 108.1313 112.7498 110.5286 107.7957 109.4516 108.1331 107.7375 113.2765 110.7239 107.3311 119.9876 122.7101 117.3018 120.0028 123.6499 116.3472 118.7165 121.4304 119.8531 119.8519 119.4741 120.674 121.1778 118.5217 120.3005 120.0011 119.9963 120.0027 119.9967 120.5355 119.4678 120.0007 120.5153 119.484 120.0015 120.0085 119.9901 120.0083 117.9687 122.023 120.0017 117.9764 122.0219 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 37 37 37 38 38 38 11 11 11 12 12 12 10 10 10 12 12 12 10 10 11 11 19 8 8 7 7 4 4 5 5 6 6 6 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 6 6 16 16 6 6 15 15 12 12 34 34 12 12 35 35 1 1 15 15 16 16 36 36 8 8 22 22 8 8 21 21 20 20 39 39 20 20 40 40 9 9 25 25 9 9 24 24 2 2 2 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 13 13 13 14 14 14 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 8 19 19 20 20 23 23 23 23 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25 10 30 31 11 32 33 13 26 27 13 26 27 14 28 29 14 28 29 15 16 15 16 20 17 18 21 22 24 25 24 25 2 30 31 2 30 31 2 30 31 3 32 33 3 32 33 3 32 33 17 34 17 34 18 35 18 35 1 19 1 19 19 36 19 36 7 18 7 18 7 17 7 17 24 39 24 39 25 40 25 40 23 41 23 41 23 42 23 42 21 41 21 41 22 42 22 42 -179.0614 57.8192 -58.5949 61.2267 -62.5977 -178.3104 -99.2234 134.3664 19.7644 81.411 -44.9992 -159.6011 -97.9536 135.5986 21.0688 81.4119 -45.0359 -159.5656 -0.7185 179.3604 179.924 0.0028 179.9862 89.956 -89.9972 89.9906 -89.9829 -0.0036 -179.9935 179.9804 -0.0095 178.4698 -61.2478 59.4759 -54.5465 65.736 -173.5404 58.3342 178.6167 -60.6597 178.4663 -60.7875 59.8417 -54.6287 66.1175 -173.2534 58.3355 179.0817 -60.2891 -179.9266 0.3244 -0.0054 -179.7545 179.9281 0.0543 0.0069 -179.8669 -179.945 -0.0029 -0.1826 179.7595 0.0 -179.9343 179.8828 -0.0516 -0.002 179.9503 -179.9425 0.0098 179.9452 -0.0084 -0.1213 179.9252 -179.9825 0.0912 -0.009 -179.9354 179.9825 -0.0656 0.009 179.9609 -0.0011 -179.986 179.9261 -0.0589 0.0011 179.9879 -179.9513 0.0355 -179.9789 0.0055 0.0111 179.9954 179.9789 -0.0074 -0.0111 -179.9974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 220 252 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 42 42 42 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= 17766 NPrTT= 90675 LenC2= 13298 LenP2D= 41061. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 3.27D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 220 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00472 0.00508 0.00573 0.00767 0.01040 0.01135 0.01192 0.01379 0.01426 0.01657 0.01849 0.01937 0.01954 0.02025 0.02100 0.02135 0.02135 0.02155 0.02156 0.02157 0.02157 0.02159 0.02164 0.02168 0.02172 0.02183 0.02220 0.02295 0.02588 0.04231 0.04298 0.05184 0.05560 0.05609 0.05747 0.05892 0.06019 0.06590 0.09421 0.09451 0.09521 0.10980 0.11536 0.12859 0.13003 0.13263 0.13759 0.14460 0.15880 0.15992 0.16000 0.16002 0.16008 0.16051 0.16089 0.16269 0.19210 0.20997 0.21682 0.22022 0.22046 0.22314 0.22463 0.23043 0.23160 0.23470 0.24662 0.24739 0.24998 0.25002 0.25010 0.25193 0.25687 0.25898 0.26741 0.27486 0.28918 0.29477 0.30559 0.32866 0.33786 0.33939 0.34030 0.34153 0.34249 0.34321 0.34448 0.34474 0.35131 0.35157 0.35161 0.35166 0.35220 0.35445 0.35543 0.38041 0.38308 0.39459 0.41039 0.42170 0.42273 0.42379 0.42557 0.43101 0.44353 0.44978 0.45990 0.46332 0.46484 0.46508 0.46601 0.46721 0.47056 0.47860 0.51065 0.52577 0.52891 0.75816 0.81475 0.90989 RFO step: Lambda=-1.90363131D-07. 1 2 0.00105351 0.00000092 0.00000068 0.00000014 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 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 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 3.43211 2.77178 1.86921 2.77127 1.87077 2.44520 2.44559 2.79061 2.79157 2.63163 2.49277 2.65622 2.69769 2.79199 2.91380 2.08544 2.08575 2.93212 2.09071 2.08674 2.70966 2.72097 2.09675 2.09941 2.09570 2.08336 2.64053 2.06214 2.63137 2.06541 2.69613 2.70544 2.06871 2.69900 2.68914 2.64851 2.06648 2.65421 2.06786 2.67904 2.67227 2.06591 2.06502 1.92149 1.91897 2.03121 2.12395 2.12800 2.00866 1.98006 2.16070 2.06127 2.06122 1.96765 1.93613 1.89994 1.90939 1.88697 1.85996 1.97210 1.92593 1.89664 1.92603 1.87981 1.85900 2.11248 2.12040 2.05030 1.82867 1.94749 1.94602 1.92894 1.91817 1.89429 1.93170 1.95381 1.83021 1.93532 1.91979 1.88965 2.10118 2.11631 2.06569 2.11132 2.10110 2.07074 2.04697 2.09385 2.14234 2.13137 2.11285 2.03893 2.07276 2.18058 2.02984 2.17920 2.01247 2.09152 2.09383 2.06917 2.12019 2.10438 2.06298 2.11582 2.07822 2.07613 2.12884 2.07862 2.12685 2.07772 2.06918 2.13007 2.08393 3.09746 1.00976 -1.11166 1.31572 -0.85297 -2.89793 -1.66213 2.47280 0.43158 1.48684 -0.66142 -2.70264 -1.64062 2.47696 0.44466 1.49357 -0.67203 -2.70433 -0.05831 3.08589 3.09107 -0.04792 3.14020 3.13173 -0.00878 -0.00869 3.13363 0.00098 -3.14046 -3.14099 0.00076 3.10595 -1.07715 1.01320 -1.01415 1.08593 -3.10690 1.00479 3.10487 -1.08797 3.01475 -1.08922 1.00044 -1.10289 1.07632 -3.11720 0.91980 3.09901 -1.09451 3.14153 -0.00388 -0.00257 3.13521 3.13631 -0.01322 -0.00276 3.13089 3.14047 0.00573 0.00258 -3.13216 0.00521 3.13807 -3.12857 0.00428 0.00469 -3.13789 3.13926 -0.00333 3.13836 -0.00217 0.00515 -3.13538 -3.14076 0.00116 0.00008 -3.14119 3.14115 -0.00100 0.00024 3.14127 -0.00016 -3.14147 3.14109 -0.00022 -0.00045 3.14112 -3.14147 0.00010 -3.14150 -0.00018 -0.00006 3.14125 -3.14138 0.00023 0.00037 -3.14121 0.00000 0.00002 0.00002 0.00000 0.00003 0.00006 0.00006 0.00000 -0.00001 0.00006 0.00012 -0.00006 -0.00006 0.00004 -0.00002 -0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00005 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00003 0.00002 0.00001 0.00002 0.00004 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00000 0.00000 0.00001 0.00000 -0.00006 0.00001 0.00004 -0.00007 0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00003 -0.00001 0.00001 0.00005 -0.00005 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00003 0.00000 -0.00001 -0.00003 0.00000 0.00001 0.00004 0.00000 -0.00003 0.00001 0.00001 -0.00002 0.00004 -0.00005 0.00001 0.00002 -0.00001 -0.00001 0.00006 -0.00004 -0.00002 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 -0.00003 -0.00001 -0.00002 -0.00003 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 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0.00010 0.00005 0.00018 0.00001 -0.00014 -0.00009 0.00004 0.00001 0.00006 0.00003 -0.00009 0.00002 0.00002 -0.00004 0.00007 -0.00020 0.00013 0.00013 -0.00004 -0.00009 0.00024 -0.00003 -0.00021 0.00015 -0.00006 -0.00009 0.00002 -0.00002 0.00001 0.00006 -0.00002 -0.00003 -0.00002 0.00001 0.00001 0.00003 -0.00005 0.00002 -0.00003 -0.00001 0.00003 -0.00072 -0.00056 -0.00062 -0.00204 -0.00206 -0.00199 -0.00144 -0.00129 -0.00129 -0.00117 -0.00102 -0.00102 -0.00071 -0.00047 -0.00042 -0.00099 -0.00075 -0.00069 -0.00056 -0.00050 -0.00027 -0.00022 -0.00003 0.00039 0.00044 0.00002 0.00010 -0.00059 -0.00064 0.00003 -0.00001 0.00030 0.00025 0.00029 0.00028 0.00023 0.00027 0.00024 0.00019 0.00023 0.00032 0.00040 0.00038 0.00013 0.00020 0.00018 0.00018 0.00026 0.00023 0.00035 0.00037 0.00030 0.00032 -0.00031 -0.00052 -0.00026 -0.00047 -0.00010 -0.00006 -0.00012 -0.00008 -0.00003 0.00016 0.00018 0.00037 -0.00014 -0.00018 -0.00018 -0.00022 0.00022 0.00026 0.00004 0.00009 0.00014 0.00009 0.00005 0.00000 -0.00008 -0.00006 0.00000 0.00002 -0.00003 -0.00014 0.00001 -0.00010 -0.00005 0.00002 -0.00008 -0.00001 -0.00007 0.00004 -0.00003 0.00008 0.00011 0.00004 0.00007 0.00000 0.00016 0.00010 0.00006 0.00001 0.00009 0.00006 0.00005 0.00001 0.00002 0.00011 0.00015 -0.00031 -0.00011 0.00023 -0.00006 0.00001 0.00000 -0.00006 0.00002 0.00002 0.00005 0.00010 0.00003 0.00003 0.00006 0.00001 -0.00002 -0.00001 -0.00004 0.00000 0.00004 0.00015 0.00005 0.00008 0.00011 -0.00003 0.00001 0.00002 0.00000 0.00000 -0.00005 0.00001 0.00001 0.00000 -0.00005 -0.00006 0.00001 0.00005 -0.00006 0.00007 0.00006 -0.00004 -0.00002 -0.00011 0.00011 0.00002 -0.00010 0.00020 -0.00012 -0.00007 -0.00006 0.00001 -0.00008 0.00028 -0.00006 0.00004 0.00011 -0.00016 -0.00001 0.00007 0.00002 -0.00015 0.00003 0.00003 0.00023 0.00006 -0.00017 -0.00012 0.00002 -0.00002 0.00009 0.00001 -0.00010 0.00005 0.00002 -0.00007 0.00007 -0.00019 0.00012 0.00013 -0.00003 -0.00010 0.00027 -0.00005 -0.00023 0.00016 -0.00005 -0.00011 0.00002 0.00000 -0.00002 0.00006 0.00002 -0.00008 0.00000 0.00002 -0.00002 0.00006 -0.00012 0.00006 0.00000 -0.00007 0.00007 -0.00070 -0.00054 -0.00065 -0.00237 -0.00242 -0.00233 -0.00160 -0.00147 -0.00140 -0.00125 -0.00112 -0.00105 -0.00079 -0.00058 -0.00048 -0.00114 -0.00093 -0.00083 -0.00051 -0.00052 -0.00014 -0.00015 0.00033 -0.00059 -0.00055 0.00053 0.00062 -0.00060 -0.00062 -0.00008 -0.00010 0.00035 0.00035 0.00031 0.00034 0.00034 0.00030 0.00025 0.00025 0.00021 0.00040 0.00055 0.00046 0.00020 0.00035 0.00027 0.00024 0.00039 0.00031 0.00026 0.00041 0.00027 0.00042 -0.00027 -0.00044 -0.00028 -0.00044 -0.00009 0.00003 -0.00024 -0.00011 -0.00002 0.00020 0.00014 0.00036 -0.00017 -0.00020 -0.00029 -0.00033 0.00028 0.00032 0.00007 0.00011 0.00016 0.00017 0.00007 0.00008 -0.00009 -0.00014 -0.00001 -0.00006 -0.00004 -0.00010 -0.00005 -0.00010 -0.00008 0.00001 -0.00002 0.00007 -0.00006 -0.00001 -0.00005 0.00000 0.00013 0.00004 0.00011 0.00002 3.43226 2.77188 1.86927 2.77129 1.87086 2.44526 2.44565 2.79062 2.79159 2.63173 2.49292 2.65591 2.69758 2.79223 2.91374 2.08546 2.08575 2.93206 2.09073 2.08676 2.70970 2.72107 2.09678 2.09945 2.09576 2.08336 2.64050 2.06214 2.63132 2.06541 2.69617 2.70559 2.06876 2.69908 2.68924 2.64848 2.06648 2.65423 2.06786 2.67904 2.67223 2.06592 2.06502 1.92148 1.91892 2.03115 2.12396 2.12805 2.00860 1.98014 2.16075 2.06122 2.06121 1.96754 1.93624 1.89996 1.90929 1.88718 1.85983 1.97203 1.92588 1.89665 1.92595 1.88008 1.85894 2.11252 2.12051 2.05015 1.82867 1.94756 1.94604 1.92878 1.91820 1.89432 1.93193 1.95387 1.83004 1.93520 1.91981 1.88963 2.10127 2.11632 2.06559 2.11136 2.10112 2.07067 2.04704 2.09367 2.14246 2.13150 2.11282 2.03884 2.07303 2.18053 2.02962 2.17936 2.01242 2.09141 2.09385 2.06917 2.12017 2.10444 2.06300 2.11574 2.07822 2.07615 2.12881 2.07868 2.12673 2.07778 2.06918 2.13001 2.08400 3.09676 1.00922 -1.11232 1.31335 -0.85539 -2.90026 -1.66373 2.47133 0.43018 1.48559 -0.66254 -2.70369 -1.64141 2.47638 0.44418 1.49243 -0.67296 -2.70516 -0.05882 3.08537 3.09092 -0.04807 3.14052 3.13114 -0.00933 -0.00815 3.13425 0.00038 -3.14107 -3.14107 0.00066 3.10630 -1.07680 1.01351 -1.01381 1.08627 -3.10660 1.00504 3.10512 -1.08776 3.01515 -1.08868 1.00091 -1.10268 1.07668 -3.11693 0.92004 3.09940 -1.09420 -3.14140 -0.00346 -0.00230 3.13564 3.13604 -0.01366 -0.00304 3.13044 3.14038 0.00576 0.00234 -3.13228 0.00520 3.13827 -3.12843 0.00464 0.00452 -3.13809 3.13896 -0.00365 3.13864 -0.00186 0.00523 -3.13527 -3.14060 0.00133 0.00015 -3.14111 3.14105 -0.00115 0.00023 3.14121 -0.00021 -3.14156 3.14104 -0.00032 -0.00053 3.14113 -3.14149 0.00017 -3.14156 -0.00020 -0.00011 3.14126 -3.14126 0.00027 0.00048 -3.14119 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000123 0.000021 0.004511 0.001053 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.445434e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 3 3 4 5 6 6 6 7 7 8 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 20 20 21 21 22 22 23 23 24 25 17 13 37 14 38 9 9 10 11 12 8 19 20 23 13 26 27 14 28 29 15 16 30 31 32 33 17 34 18 35 19 19 36 21 22 24 39 25 40 24 25 41 42 1.8162 1.4668 0.9891 1.4665 0.99 1.2939 1.2942 1.4767 1.4772 1.3926 1.3191 1.4056 1.4276 1.4775 1.5419 1.1036 1.1037 1.5516 1.1064 1.1043 1.4339 1.4399 1.1096 1.111 1.109 1.1025 1.3973 1.0912 1.3925 1.093 1.4267 1.4317 1.0947 1.4282 1.423 1.4015 1.0935 1.4045 1.0943 1.4177 1.4141 1.0932 1.0928 -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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 13 14 10 10 11 8 7 4 4 5 6 6 6 13 13 26 6 6 6 14 14 28 6 6 15 2 2 2 10 10 30 3 3 3 11 11 32 12 12 17 12 12 18 1 1 15 16 16 19 7 7 17 8 8 21 20 20 24 20 20 25 9 9 24 21 21 23 22 22 23 2 3 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 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 37 38 11 12 12 19 20 5 23 23 13 26 27 26 27 27 14 28 29 28 29 29 15 16 16 10 30 31 30 31 31 11 32 33 32 33 33 17 34 34 18 35 35 15 19 19 19 36 36 17 18 18 21 22 22 24 39 39 25 40 40 24 25 25 23 41 41 23 42 42 110.0932 109.9487 116.3798 121.6933 121.9255 115.0879 113.4493 123.7988 118.1018 118.0993 112.738 110.932 108.8583 109.3998 108.1157 106.5677 112.9933 110.3479 108.6692 110.3536 107.7049 106.5131 121.036 121.4901 117.4737 104.7753 111.5828 111.4985 110.5201 109.9033 108.5348 110.6785 111.945 104.8635 110.8859 109.9958 108.2688 120.3887 121.2556 118.3553 120.9696 120.3844 118.6445 117.283 119.969 122.7468 122.1186 121.0573 116.8223 118.7603 124.9382 116.3015 124.8589 115.3058 119.8353 119.9677 118.5545 121.4778 120.572 118.2003 121.2277 119.0731 118.9534 121.9735 119.096 121.8594 119.0447 118.5555 122.0442 119.4002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 37 37 37 38 38 38 11 11 11 12 12 12 10 10 10 12 12 12 10 10 11 11 19 8 8 7 7 4 4 5 5 6 6 6 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 6 6 16 16 6 6 15 15 12 12 34 34 12 12 35 35 1 1 15 15 16 16 36 36 8 8 22 22 8 8 21 21 20 20 39 39 20 20 40 40 9 9 25 25 9 9 24 2 2 2 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 13 13 13 14 14 14 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 8 19 19 20 20 23 23 23 23 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 10 30 31 11 32 33 13 26 27 13 26 27 14 28 29 14 28 29 15 16 15 16 20 17 18 21 22 24 25 24 25 2 30 31 2 30 31 2 30 31 3 32 33 3 32 33 3 32 33 17 34 17 34 18 35 18 35 1 19 1 19 19 36 19 36 7 18 7 18 7 17 7 17 24 39 24 39 25 40 25 40 23 41 23 41 23 42 23 42 21 41 21 41 22 42 22 177.4715 57.855 -63.6936 75.385 -48.8716 -166.0392 -95.2332 141.6807 24.7276 85.1894 -37.8967 -154.8498 -94.0008 141.9194 25.477 85.5755 -38.5043 -154.9467 -3.3411 176.8082 177.105 -2.7457 179.92 179.4347 -0.5032 -0.4976 179.5439 0.0563 -179.935 -179.9653 0.0434 177.9578 -61.7164 58.0518 -58.1063 62.2195 -178.0123 57.57 177.8958 -62.336 172.7325 -62.4078 57.3211 -63.1908 61.6689 -178.6022 52.7005 177.5601 -62.7109 -180.0039 -0.2221 -0.1474 179.6344 179.6976 -0.7576 -0.1582 179.3866 179.9357 0.3282 0.1477 -179.4598 0.2988 179.7981 -179.2538 0.2455 0.2688 -179.788 179.8662 -0.1907 179.8147 -0.1246 0.2953 -179.6439 -179.9524 0.0666 0.0043 -179.9767 179.9744 -0.0575 0.0137 179.9818 -0.0093 -179.9928 179.9711 -0.0124 -0.0259 179.973 -179.993 0.0059 -179.9944 -0.0105 -0.0035 179.9805 -179.9879 0.0132 0.0211 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 347.64859999999976 AuxInfo=1/0/N:21,22,24,25,16,18,10,11,13,14,15,20,23,12,17,19,1,8,7,6,9,2,3,4,5/E:(1,2)(3,4)(7,8)(9,10)(22,23)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,24.1,25.1/rA:42ClOOO1O1NN2N2NCCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s4s5;s6;s6;s6;s2s10;s3s11;s12;s12;s1s15;s16;s7s17s18;s8;s20;s20;s9;s21s23;s22s23;s10;s10;s11;s11;s13;s13;s14;s14;s15;s16;s18;s2;s3;s21;s22;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.063262 0.000000 8.345973 6.647469 0.000000 8.226204 14.226971 14.381191 0.000000 8.923838 14.666632 13.892156 2.195170 0.000000 5.117363 3.673971 3.673762 12.359574 12.342087 0.000000 3.032913 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8.562927 0.000000 8.875405 7.163005 0.989966 14.676444 14.225818 4.167309 8.188976 8.290251 13.811800 5.169223 2.797177 4.834888 6.124945 2.030092 6.246548 4.515151 7.131184 5.695944 6.951364 9.673692 10.762699 10.087259 12.372671 12.066960 11.470500 5.908855 4.868709 2.690606 3.100853 6.688046 5.747747 2.363783 2.877810 6.805113 3.587055 5.876033 7.905784 0.000000 3.847445 9.917183 10.765668 4.858672 5.790264 7.973624 2.465532 2.774906 4.674064 8.656291 9.006771 6.600881 8.983749 9.517171 5.747927 6.235547 4.350752 4.978758 3.792659 2.174582 1.093533 3.447841 3.435227 2.181895 3.941241 8.243543 9.664476 8.805660 9.921158 8.135271 9.587258 8.815344 9.907683 6.330783 7.120728 5.054645 10.286865 10.646210 0.000000 6.888319 11.557944 9.888783 5.784119 4.857700 8.477938 3.879108 2.571114 4.669612 9.700289 8.865072 7.200692 10.280508 9.071743 7.207665 6.042723 6.138858 4.744735 4.760442 2.166594 3.446857 1.094266 3.428381 3.930132 2.182616 9.659551 10.518140 8.296340 9.894337 9.672723 10.527760 8.177826 9.798356 8.207729 6.323989 3.897082 12.063680 9.409065 4.331827 0.000000 6.257062 12.419146 13.131115 2.426044 3.972734 10.500413 4.872594 4.707531 2.687406 11.205755 11.479717 9.118692 11.506816 11.933726 8.297495 8.638587 6.900303 7.309657 6.261216 3.455098 2.185619 3.928963 2.170224 1.093231 3.452618 10.776359 12.210776 11.212339 12.415337 10.625721 12.093753 11.163881 12.352771 8.858681 9.437927 7.160230 12.746099 12.941521 2.549586 5.022972 0.000000 8.479056 13.769438 12.425756 3.972619 2.425890 10.892813 5.725873 4.597419 2.687479 12.035039 11.372990 9.566663 12.550066 11.585414 9.373208 8.505230 8.152400 7.157595 6.896413 3.458726 3.940376 2.189878 2.170483 3.455320 1.092760 11.899211 12.901288 10.821006 12.397934 11.849032 12.856600 10.671466 12.269068 10.289278 8.856630 6.401097 14.223491 11.947816 5.033688 2.551668 4.334991 0.000000 0.4479688 0.0600985 0.0537344 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= 268 268 268 268 268 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 17766 NPrTT= 90675 LenC2= 13001 LenP2D= 39985. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 3.46D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 264 266 266 266 266 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1597.60551261414 -1597.54935539796 0.056157216182 -1592.76612525501 4.783230142948 -1592.76614055065 -0.000015295640 -1517.21652213754 75.549618413105 -1547.69131754453 -30.474795406987 -1590.57861091204 -42.887293367507 -1578.06059899806 12.518011913974 -1597.60864708259 -19.548048084527 -1595.76367873588 1.844968346706 -1593.00698370747 2.756695028416 -1597.97440575496 -4.967422047492 -1598.10064597075 -0.126240215792 -1598.11408133283 -0.013435362079 -1598.12360120599 -0.009519873157 -1598.12529077585 -0.001689569858 -1598.12687418996 -0.001583414116 -1598.12716052441 -0.000286334448 -1598.12722892369 -0.000068399283 -1598.12725178030 -0.000022856609 -1598.12725694094 -0.000005160637 -1598.12725815163 -0.000001210690 -1598.12725847074 -0.000000319110 -1598.12725854608 -0.000000075343 -1598.12725855513 -0.000000009045 -1598.12725855992 -0.000000004792 -1598.12725856025 -0.000000000332 -1598.12725856033 -0.000000000075 -1598.12725856023 0.000000000097 -1598.12725856 29 1.593630929961e+03 -8.085305219466e+03 2.726139766958e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854693. IVT= 277930 IEndB= 277930 NGot= 939524096 MDV= 24246136 LenX= 24246136 LenY= 24160431 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.82879533e+00 3.30035194e-01 9.32503995e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 17 8 8 8 8 7 7 7 7 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 1 1 1 0.021207160 -0.035939206 -0.009354034 -0.014874410 -0.014912854 -0.023598069 -0.025375964 0.019928459 -0.007594112 0.018864590 -0.046853393 -0.013020181 0.018697731 0.046025994 0.017170852 0.016788169 -0.003590240 0.003343512 -0.011560806 -0.013812277 0.034901821 0.015052080 0.011120684 -0.032998898 0.001812077 -0.000320945 0.000119062 -0.010927656 -0.000663774 -0.001724026 -0.007059774 -0.008693636 -0.003411492 -0.040927963 0.002857536 -0.004051906 0.003454565 0.001428955 0.009564511 0.006125530 -0.001385899 -0.005552743 0.010932750 -0.017027519 -0.003897838 0.016532126 0.017756546 0.008481051 -0.022920906 0.024357244 0.006671275 -0.008027860 0.005258461 0.002513932 -0.014648070 -0.000369124 0.007011538 0.023216876 0.003149846 -0.006630486 0.002339796 -0.010600365 -0.005345265 0.002753162 0.010823174 0.001729467 -0.022619276 0.000792987 -0.002640731 -0.002900838 -0.015815847 -0.006159039 -0.002904428 0.016697429 0.004539805 0.007629575 -0.004757315 -0.001086080 -0.004644941 0.003457238 0.001108649 0.008314538 0.003699867 0.005219454 -0.004829978 -0.002829762 -0.002387033 0.013996444 0.004611772 0.003194463 -0.000704593 0.012871273 0.007270399 0.012832157 -0.005810379 -0.001846033 -0.004197142 -0.001357654 -0.002563606 -0.003882928 -0.002336475 -0.001466673 -0.005939170 0.002514543 -0.000118224 0.004851791 0.002504456 0.001445196 -0.006095622 -0.014070278 0.007143208 0.003411078 0.011574790 0.012225024 -0.003867053 -0.003164184 -0.001300850 -0.003541354 0.003618317 0.000696041 0.006762223 -0.001140966 0.000950787 0.006876315 0.000402521 0.001447274 0.046853393 0.012972798 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1598.19508342699 -1598.19513198320 -0.000048556214 -1598.19513050614 0.000001477064 -1598.19513249426 -0.000001988119 -1598.19513268333 -0.000000189072 -1598.19513278137 -0.000000098041 -1598.19513280288 -0.000000021508 -1598.19513280413 -0.000000001254 -1598.19513280456 -0.000000000427 -1598.19513280462 -0.000000000056 -1598.19513280 10 1.591688810756e+03 -7.956912156390e+03 2.663526246851e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854693. IVT= 277930 IEndB= 277930 NGot= 939524096 MDV= 24246136 LenX= 24246136 LenY= 24160431 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.713277 -18.789805 -18.789646 -18.788919 -18.787167 -14.200659 -14.069051 -14.049934 -14.043226 -9.991450 -9.988239 -9.975442 -9.974544 -9.970612 -9.968215 -9.964555 -9.956809 -9.956407 -9.935951 -9.935864 -9.935419 -9.933919 -9.933058 -9.928743 -9.924735 -9.192134 -7.018137 -7.004371 -7.003371 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0.12425 0.21239 1.17440 0.81404 0.75546 0.56074 0.92154 0.92776 0.75980 0.03523 0.14906 0.22645 1.17440 0.81400 0.77024 0.36337 0.77310 0.94796 0.84859 -0.07031 -0.19493 0.19296 1.17439 0.81404 0.75511 0.56693 0.92882 0.93027 0.75410 0.07707 0.12490 0.21292 1.17438 0.81407 0.75582 0.55526 0.93938 0.92019 0.75589 0.10574 0.11051 0.21012 0.51289 0.23595 0.51268 0.23160 0.51501 0.26003 0.51235 0.23436 0.51532 0.26108 0.51444 0.28499 0.51448 0.26554 0.51542 0.25368 0.51246 0.21841 0.51731 0.25414 0.50772 0.21123 0.48666 0.15633 0.48940 0.16762 0.50722 0.20105 0.51102 0.23213 0.50649 0.20853 0.50681 0.20664 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 42 Cl O O O O N N N N 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 H H H -0.018629 -0.443054 -0.424918 -0.215472 -0.217752 -0.153121 -0.067169 -0.130257 0.020442 -0.424351 -0.440499 0.477669 -0.320047 -0.325635 -0.328035 -0.337745 -0.328646 -0.303449 0.234513 0.174082 -0.263158 -0.324476 0.380611 -0.338545 -0.341353 0.251160 0.255715 0.224962 0.253283 0.223603 0.200569 0.219973 0.230899 0.269128 0.228550 0.281050 0.357010 0.342974 0.291733 0.256854 0.284983 0.286548 0.00000 -4.43850362e+00 5.69374687e-01 1.11021683e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -11.2815 1.4472 2.8219 11.7188 -208.9313 -142.2869 -151.8661 9.8052 -15.0970 -0.5840 -41.2365 25.4078 15.8286 9.8052 -15.0970 -0.5840 -562.0688 64.4830 30.9102 -2.6626 -59.8321 117.9728 6.2696 16.0796 54.6112 14.7947 -27346.8436 -2380.1837 -364.5117 777.6039 -726.5001 100.2716 -85.8181 -50.4451 -118.0713 -3863.5675 -3322.2005 -487.6269 -177.0013 -271.1529 -2.4943 0 -1598.1951328 7.835E-9 3.14E-5 -30.6583129,18.8901022,11.7682107,7.2899443,-11.2242494,-0.4342125 C01 [X(C16H17Cl1N4O4)] -4.4385036 0.5693747 1.1102168 @ 0.000023688 0.000010543 0.000000527 -0.000017101 0.000009469 -0.000019630 -0.000008522 0.000008746 -0.000055256 0.000016306 -0.000061288 -0.000000459 0.000024715 0.000045995 0.000030206 -0.000012199 0.000004662 0.000021543 -0.000106181 -0.000087657 -0.000036608 0.000104257 0.000104019 0.000027938 0.000002817 0.000020611 -0.000046563 -0.000015866 0.000014721 -0.000014144 -0.000024371 -0.000018509 -0.000015890 -0.000039553 -0.000024484 0.000011751 0.000024200 0.000002531 0.000000802 0.000003954 -0.000002601 0.000033716 0.000048111 0.000036314 0.000007391 0.000059377 0.000022958 0.000019586 -0.000067196 0.000009860 -0.000010275 -0.000025606 0.000006697 -0.000022817 0.000090371 -0.000090296 0.000001607 -0.000110285 -0.000007669 0.000000447 0.000037250 -0.000015205 -0.000010554 0.000033253 0.000017346 0.000012192 -0.000070723 0.000021715 0.000015249 -0.000008530 0.000018557 -0.000000554 0.000021003 -0.000013666 0.000001659 -0.000026718 0.000005137 0.000003535 0.000003521 0.000000391 0.000001248 -0.000021797 -0.000008840 -0.000008096 0.000001352 -0.000007248 0.000013183 0.000014537 0.000005452 -0.000010620 -0.000001511 -0.000002268 -0.000007116 0.000012886 -0.000006900 0.000000116 -0.000005813 0.000001748 0.000015543 0.000015919 -0.000002771 -0.000005295 0.000013556 0.000002471 -0.000022213 0.000002431 0.000005062 0.000019422 0.000004464 -0.000023693 -0.000000600 0.000005232 -0.000002211 0.000051711 0.000002409 0.000004227 -0.000008675 0.000001715 -0.000003699 0.000004043 -0.000003285 -0.000001934 -0.000000998 -0.000002065 0.000001708 0.000002950 347.64859999999976 AuxInfo=1/0/N:21,22,24,25,16,18,10,11,13,14,15,20,23,12,17,19,1,8,7,6,9,2,3,4,5/E:(1,2)(3,4)(7,8)(9,10)(22,23)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,24.1,25.1/rA:42ClOOO1O1NN2N2NCCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s4s5;s6;s6;s6;s2s10;s3s11;s12;s12;s1s15;s16;s7s17s18;s8;s20;s20;s9;s21s23;s22s23;s10;s10;s11;s11;s13;s13;s14;s14;s15;s16;s18;s2;s3;s21;s22;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000020663 EM64L-G09RevD.01 25-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C16H17ClN4O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 347.64859999999976 0 1 AuxInfo=1/0/N:21,22,24,25,16,18,10,11,13,14,15,20,23,12,17,19,1,8,7,6,9,2,3,4,5/E:(1,2)(3,4)(7,8)(9,10)(22,23)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,24.1,25.1/rA:42ClOOO1O1NN2N2NCCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s4s5;s6;s6;s6;s2s10;s3s11;s12;s12;s1s15;s16;s7s17s18;s8;s20;s20;s9;s21s23;s22s23;s10;s10;s11;s11;s13;s13;s14;s14;s15;s16;s18;s2;s3;s21;s22;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20520.inp" -scrdir="/scratch/" chk=000020663-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000020663 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 35 16 16 16 16 14 14 14 14 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 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 3 0 0 0 0 2 2 2 2 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 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 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| 0.000116 0.000040 0.088991 0.022554 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.818075e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2103.5018952275 292 680 292 95 95 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 42 42 42 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 0 347.64859999999976 AuxInfo=1/0/N:21,22,24,25,16,18,10,11,13,14,15,20,23,12,17,19,1,8,7,6,9,2,3,4,5/E:(1,2)(3,4)(7,8)(9,10)(22,23)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,24.1,25.1/rA:42ClOOO1O1NN2N2NCCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s4s5;s6;s6;s6;s2s10;s3s11;s12;s12;s1s15;s16;s7s17s18;s8;s20;s20;s9;s21s23;s22s23;s10;s10;s11;s11;s13;s13;s14;s14;s15;s16;s18;s2;s3;s21;s22;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.279954 0.000000 8.691799 6.534676 0.000000 8.655811 14.758710 14.965872 0.000000 9.600349 15.376510 14.645354 2.283015 0.000000 5.207757 3.729768 3.799637 12.631264 12.805010 0.000000 3.029555 8.143721 8.325555 6.940147 7.275142 5.691127 0.000000 4.347559 9.190354 8.565715 6.438193 6.396104 6.409056 1.319115 0.000000 8.518312 14.443187 14.161335 1.293942 1.294153 12.059443 6.415247 5.705437 0.000000 5.387890 2.383791 4.588777 13.447487 13.819686 1.476727 6.571498 7.466960 12.986055 0.000000 6.572791 4.569600 2.482966 13.489059 13.441285 1.477236 6.608805 7.102115 12.807351 2.510278 0.000000 4.106274 4.569988 4.663350 11.238866 11.433243 1.392596 4.298744 5.041552 10.671683 2.506170 2.509442 0.000000 5.598719 1.466762 5.633120 13.782738 14.253926 2.513649 7.042301 7.997315 13.380744 1.541918 3.400717 3.317837 0.000000 7.281563 5.580404 1.466495 13.865027 13.708687 2.525947 7.112924 7.492226 13.134639 3.399813 1.551611 3.335821 4.627582 0.000000 2.752742 4.480453 6.013948 10.548314 11.012566 2.460568 3.737507 4.777971 10.126442 2.908743 3.826789 1.433888 3.449678 4.625202 0.000000 4.621684 5.946272 4.623116 10.581498 10.524387 2.471310 3.781378 4.176559 9.881746 3.833632 2.926622 1.439877 4.618760 3.487799 2.456476 0.000000 1.816193 5.752766 7.023584 9.157046 9.683828 3.731683 2.437438 3.606896 8.763007 4.305746 4.965765 2.456742 4.753013 5.658689 1.397306 2.805940 0.000000 4.119748 6.941241 5.891974 9.201756 9.138524 3.740031 2.516010 2.784925 8.489604 4.970600 4.318785 2.464880 5.647887 4.787214 2.819012 1.392460 2.428028 0.000000 2.814765 6.910150 7.028006 8.344716 8.604356 4.287253 1.405611 2.299601 7.793111 5.215744 5.222143 2.894661 5.756069 5.782684 2.478868 2.471517 1.426729 1.431658 0.000000 5.048692 10.419808 9.968031 5.022117 5.023396 7.798694 2.297108 1.427557 4.281799 8.797484 8.527326 6.418713 9.275016 8.900893 6.017017 5.602780 4.734442 4.211852 3.582784 0.000000 4.793915 10.684047 10.971281 4.178532 4.808447 8.457069 2.769089 2.531503 3.777090 9.278929 9.360977 7.065450 9.662451 9.803588 6.389876 6.487076 5.009172 5.139818 4.174587 1.428248 0.000000 6.449518 11.587401 10.493052 4.801200 4.176975 8.734366 3.576398 2.408240 3.771902 9.851852 9.286060 7.393957 10.374853 9.562465 7.185637 6.384761 5.983278 5.014633 4.707759 1.423029 2.467228 0.000000 7.223748 13.036587 12.707598 2.378696 2.378841 10.587410 4.963247 4.228408 1.477459 11.533203 11.330329 9.201244 11.950298 11.669727 8.689899 8.404909 7.340870 7.012950 6.329623 2.804340 2.430330 2.423074 0.000000 6.029118 12.035464 12.306605 2.777566 3.656939 9.857960 4.168230 3.789395 2.495663 10.673601 10.746153 8.466075 11.034989 11.162930 7.778619 7.857032 6.391542 6.493497 5.573789 2.450296 1.401529 2.836368 1.417687 0.000000 7.422680 12.850911 11.884786 3.652379 2.773229 10.102096 4.750803 3.714670 2.491070 11.181221 10.685056 8.747681 11.670205 10.955234 8.451353 7.777298 7.187942 6.399733 5.990250 2.455799 2.848132 1.404549 1.414107 2.476425 0.000000 4.804479 2.597113 5.295303 13.066298 13.569774 2.136123 6.319418 7.319195 12.678832 1.103570 3.367758 2.704166 2.173887 3.983353 2.644785 4.096653 3.967514 5.043052 5.042922 8.582414 8.938816 9.715153 11.249984 10.313680 10.999861 0.000000 6.420575 2.572951 4.136825 14.431852 14.744853 2.110122 7.535956 8.372286 13.941381 1.103732 2.555512 3.363838 2.157331 3.138854 3.936916 4.548517 5.323795 5.785526 6.163486 9.727004 10.260962 10.730814 12.482145 11.657568 12.078778 1.769388 0.000000 6.736191 5.295405 2.774539 13.125897 12.951580 2.131394 6.373633 6.716324 12.382454 3.365616 1.106356 2.702887 3.981158 2.196737 4.087705 2.658044 5.034317 3.976127 5.046295 8.134878 9.064207 8.788738 10.913699 10.423486 10.188387 4.227017 3.576859 0.000000 7.272477 4.157020 2.650512 14.461644 14.453642 2.108540 7.561458 8.105994 13.803383 2.555429 1.104255 3.364811 3.144643 2.160786 4.537180 3.953029 5.777346 5.335043 6.166574 9.525906 10.319706 10.307461 12.327072 11.709949 11.703351 3.576767 2.294319 1.771413 0.000000 4.775809 2.140045 6.308239 12.912724 13.461401 2.802094 6.322959 7.331727 12.555434 2.192723 3.904344 3.134761 1.109552 5.211020 2.934292 4.398859 4.072586 5.214293 5.128353 8.542809 8.845275 9.688892 11.148501 10.193653 10.940475 2.536366 3.087114 4.284001 3.871068 0.000000 6.421142 2.140089 5.330057 14.306244 14.652054 2.764976 7.546733 8.386242 13.838955 2.185882 3.195890 3.712685 1.110962 4.560695 4.146228 4.810712 5.414230 5.930197 6.238414 9.697843 10.191101 10.708994 12.399403 11.563886 12.028563 3.094673 2.509323 3.612786 2.690269 1.802506 0.000000 6.913160 6.243256 2.143841 13.023622 12.804595 2.826350 6.424588 6.703200 12.263610 3.913448 2.205510 3.169782 5.218972 1.108996 4.426020 2.988630 5.245174 4.124325 5.174996 8.084260 9.032955 8.687101 10.812345 10.363115 10.066271 4.298087 3.872501 2.562543 3.093421 5.628128 5.277340 0.000000 7.397614 5.250958 2.048290 14.355967 14.318327 2.771183 7.585858 8.085465 13.688382 3.190305 2.189248 3.719852 4.553331 1.102465 4.805387 4.171147 5.929397 5.436152 6.251714 9.472914 10.275909 10.218412 12.228588 11.641143 11.594356 3.610558 2.683851 3.106399 2.511609 5.261134 4.638259 1.792158 0.000000 2.824806 3.695887 6.440738 11.184888 11.812154 2.730522 4.580218 5.719891 10.861443 2.579086 4.203802 2.206935 2.933911 5.044200 1.091238 3.461850 2.142809 3.909657 3.447972 6.877241 7.088850 8.113434 9.457625 8.446674 9.330525 2.069476 3.620685 4.649750 4.708837 2.403806 3.839060 5.017736 5.025020 0.000000 5.714525 6.389768 3.855555 11.256768 11.005122 2.731139 4.656152 4.820288 10.467435 4.203073 2.588303 2.204498 5.036587 2.965817 3.457028 1.092967 3.898617 2.143047 3.447559 6.235932 7.259367 6.828709 9.001834 8.590540 8.233227 4.651312 4.712315 2.078702 3.630198 4.992134 5.028430 2.448631 3.856788 4.386445 0.000000 4.972554 7.971371 6.227805 8.836383 8.524016 4.637692 2.736233 2.455350 8.003002 5.954519 4.973171 3.464004 6.641390 5.296679 3.913381 2.170287 3.410519 1.094714 2.159263 3.822712 4.978457 4.348023 6.545594 6.239381 5.752551 6.080801 6.704499 4.470743 6.008076 6.228040 6.830041 4.528297 6.050122 5.003686 2.481252 0.000000 6.655861 0.989142 7.323290 15.091719 15.771329 4.505379 8.621074 9.686833 14.817016 3.269901 5.309469 5.262351 2.031417 6.431532 5.085779 6.605035 6.270785 7.539635 7.444179 10.873890 11.079278 12.059030 13.433312 12.404390 13.293768 3.507514 3.503489 5.923005 4.831322 2.410923 2.445583 7.110640 6.167632 4.279728 7.066219 8.562927 0.000000 8.875405 7.163005 0.989965 14.676444 14.225818 4.167309 8.188976 8.290252 13.811800 5.169223 2.797177 4.834888 6.124945 2.030092 6.246548 4.515151 7.131185 5.695944 6.951364 9.673693 10.762699 10.087259 12.372671 12.066959 11.470500 5.908855 4.868709 2.690607 3.100853 6.688046 5.747747 2.363782 2.877809 6.805113 3.587055 5.876033 7.905784 0.000000 3.847445 9.917182 10.765668 4.858673 5.790264 7.973624 2.465532 2.774906 4.674063 8.656290 9.006771 6.600881 8.983749 9.517170 5.747927 6.235547 4.350751 4.978758 3.792659 2.174582 1.093533 3.447841 3.435227 2.181895 3.941241 8.243543 9.664476 8.805659 9.921158 8.135270 9.587258 8.815344 9.907683 6.330783 7.120727 5.054645 10.286865 10.646210 0.000000 6.888320 11.557944 9.888783 5.784119 4.857700 8.477939 3.879109 2.571115 4.669612 9.700289 8.865072 7.200693 10.280508 9.071744 7.207666 6.042724 6.138858 4.744735 4.760442 2.166594 3.446857 1.094266 3.428381 3.930132 2.182615 9.659552 10.518141 8.296340 9.894337 9.672723 10.527761 8.177827 9.798357 8.207730 6.323989 3.897083 12.063680 9.409066 4.331828 0.000000 6.257062 12.419146 13.131115 2.426044 3.972734 10.500413 4.872594 4.707531 2.687406 11.205756 11.479717 9.118693 11.506816 11.933727 8.297496 8.638587 6.900303 7.309658 6.261216 3.455099 2.185620 3.928963 2.170224 1.093231 3.452619 10.776359 12.210777 11.212340 12.415337 10.625721 12.093754 11.163882 12.352772 8.858681 9.437927 7.160231 12.746100 12.941521 2.549587 5.022973 0.000000 8.479056 13.769438 12.425756 3.972620 2.425890 10.892813 5.725873 4.597419 2.687480 12.035039 11.372990 9.566663 12.550066 11.585414 9.373208 8.505230 8.152399 7.157594 6.896413 3.458726 3.940377 2.189878 2.170484 3.455320 1.092759 11.899211 12.901288 10.821005 12.397934 11.849031 12.856600 10.671466 12.269069 10.289278 8.856630 6.401097 14.223492 11.947816 5.033688 2.551668 4.334992 0.000000 C16H17ClN4O4 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 0 347.64859999999976 AuxInfo=1/0/N:21,22,24,25,16,18,10,11,13,14,15,20,23,12,17,19,1,8,7,6,9,2,3,4,5/E:(1,2)(3,4)(7,8)(9,10)(22,23)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,24.1,25.1/rA:42ClOOO1O1NN2N2NCCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s4s5;s6;s6;s6;s2s10;s3s11;s12;s12;s1s15;s16;s7s17s18;s8;s20;s20;s9;s21s23;s22s23;s10;s10;s11;s11;s13;s13;s14;s14;s15;s16;s18;s2;s3;s21;s22;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4479687 0.0600985 0.0537344 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= 17766 NPrTT= 90675 LenC2= 13001 LenP2D= 39985. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 3.46D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 264 266 266 266 267 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1597.70398337799 -1597.75956139007 -0.055578012079 -1592.13018087860 5.629380511471 -1597.78488544165 -5.654704563052 -1598.05986776440 -0.274982322754 -1597.95285831954 0.107009444861 -1598.11168922042 -0.158830900881 -1598.13349800563 -0.021808785208 -1598.16953080660 -0.036032800970 -1598.18491280496 -0.015381998357 -1598.19470244017 -0.009789635214 -1598.19495918630 -0.000256746127 -1598.19500065562 -0.000041469315 -1598.19500632883 -0.000005673218 -1598.19506822655 -0.000061897713 -1598.19506531811 0.000002908434 -1598.19506871956 -0.000003401451 -1598.19506914599 -0.000000426424 -1598.19506931678 -0.000000170791 -1598.19506939024 -0.000000073465 -1598.19506940108 -0.000000010840 -1598.19506940164 -0.000000000552 -1598.19506940170 -0.000000000060 -1598.19506940177 -0.000000000071 -1598.19506940 24 1.591689155585e+03 -7.956912981576e+03 2.663526861362e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=927855173. IVT= 278410 IEndB= 278410 NGot= 939524096 MDV= 24245656 LenX= 24245656 LenY= 24159951 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= 42778 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523380 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=927589445. 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.87D-14 1.00D-09 XBig12= 5.75D+03 7.22D+01. AX will form 126 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 126 vectors produced by pass 1 Test12= 1.87D-14 1.00D-09 XBig12= 1.27D+03 9.53D+00. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 126 vectors produced by pass 2 Test12= 1.87D-14 1.00D-09 XBig12= 3.92D+00 2.31D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 126 vectors produced by pass 3 Test12= 1.87D-14 1.00D-09 XBig12= 4.36D-03 6.00D-03. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 102 vectors produced by pass 4 Test12= 1.87D-14 1.00D-09 XBig12= 7.79D-07 7.95D-05. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 20 vectors produced by pass 5 Test12= 1.87D-14 1.00D-09 XBig12= 1.35D-10 2.43D-06. 2 vectors produced by pass 6 Test12= 1.87D-14 1.00D-09 XBig12= 2.85D-14 1.55D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 628 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 357.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 723.859 3.758 238.515 0.785 18.849 111.514 1667.994 30.985 532.301 11.687 70.327 180.237 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4190.300S 2017-04-25T16:10:42.000+02:00 -100.71327 -18.78980 -18.78964 -18.78891 -18.78717 -14.20065 -14.06902 -14.04993 -14.04322 -9.99144 -9.98823 -9.97545 -9.97454 -9.97061 -9.96821 -9.96456 -9.95680 -9.95640 -9.93595 -9.93586 -9.93541 -9.93391 -9.93305 -9.92874 -9.92473 -9.19213 -7.01813 -7.00436 -7.00336 -1.09791 -0.95609 -0.95437 -0.95029 -0.94238 -0.91124 -0.82940 -0.81151 -0.77651 -0.76118 -0.73132 -0.72197 -0.70254 -0.69496 -0.69017 -0.65335 -0.61801 -0.61153 -0.58325 -0.57408 -0.57265 -0.54088 -0.52694 -0.51396 -0.50139 -0.48897 -0.48430 -0.47257 -0.46283 -0.45844 -0.44602 -0.44495 -0.43937 -0.42154 -0.41862 -0.41510 -0.41179 -0.40961 -0.40543 -0.39866 -0.39702 -0.39568 -0.38671 -0.37044 -0.36793 -0.36513 -0.35146 -0.33930 -0.33653 -0.32775 -0.31938 -0.31717 -0.30912 -0.30223 -0.28472 -0.27614 -0.26015 -0.25742 -0.25004 -0.24856 -0.24749 -0.24486 -0.23893 -0.22828 -0.19898 -0.18979 -0.14108 -0.11088 -0.06553 -0.05828 -0.03645 -0.02669 -0.01128 -0.00182 0.00981 0.04868 0.06107 0.06605 0.07412 0.07992 0.08634 0.08938 0.09579 0.09914 0.10516 0.10649 0.11076 0.11875 0.12339 0.13239 0.14134 0.14405 0.14605 0.15027 0.15204 0.16034 0.16371 0.17033 0.17266 0.17992 0.18200 0.19364 0.19451 0.19849 0.21183 0.21769 0.22705 0.23530 0.24092 0.25292 0.25660 0.25938 0.26323 0.26979 0.28400 0.29139 0.29731 0.30179 0.30291 0.31154 0.31506 0.31666 0.32140 0.32219 0.32689 0.33199 0.33349 0.34200 0.34758 0.34835 0.35211 0.35763 0.36350 0.37035 0.37645 0.38160 0.38747 0.38936 0.39453 0.39959 0.40201 0.40663 0.41055 0.41441 0.42137 0.42510 0.43712 0.44411 0.44742 0.45283 0.47082 0.47279 0.48695 0.50660 0.51390 0.52624 0.53061 0.53985 0.54727 0.55090 0.57260 0.58995 0.59129 0.59245 0.60253 0.61186 0.62186 0.62329 0.62705 0.63680 0.64075 0.66057 0.66883 0.67014 0.67740 0.68639 0.70112 0.70640 0.71131 0.73784 0.74266 0.74543 0.75550 0.76155 0.79731 0.82639 0.83880 0.84224 0.85607 0.85974 0.87236 0.88242 0.89265 0.89664 0.90916 0.92334 0.93461 0.93913 0.95451 0.95943 0.97241 0.98587 0.99566 1.00850 1.01352 1.03212 1.04051 1.04873 1.06948 1.07745 1.08803 1.10526 1.12586 1.13688 1.15006 1.15937 1.17393 1.19241 1.20520 1.24401 1.27520 1.30795 1.32797 1.36427 1.43181 1.43799 1.45477 1.47147 1.52912 1.55459 1.57483 1.60835 1.61611 1.75108 5.86918 5.90669 5.91496 8.84376 22.24587 22.25667 22.45912 22.46571 22.52298 22.53473 22.55372 22.55496 22.56859 22.59919 22.60529 22.63140 22.69192 22.70853 22.75067 22.76101 31.35289 31.47775 31.52304 31.58371 41.44661 41.44852 41.45737 41.56380 217.74862 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 42 Cl O O O O N N N N 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 H H H -0.018638 -0.443073 -0.424932 -0.215475 -0.217756 -0.153179 -0.067167 -0.130269 0.020431 -0.424309 -0.440461 0.477725 -0.320069 -0.325577 -0.327987 -0.337754 -0.328570 -0.303520 0.234478 0.174098 -0.263192 -0.324457 0.380617 -0.338510 -0.341403 0.251142 0.255712 0.224932 0.253291 0.223621 0.200577 0.219958 0.230873 0.269110 0.228555 0.281070 0.357008 0.342964 0.291747 0.256850 0.284974 0.286568 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 Cl O O O O N N N N C C C C C C C C C C C C C C C C -0.018638 -0.086065 -0.081968 -0.215475 -0.217756 -0.153179 -0.067167 -0.130269 0.020431 0.082545 0.037762 0.477725 0.104128 0.125255 -0.058877 -0.109200 -0.328570 -0.022450 0.234478 0.174098 0.028555 -0.067608 0.380617 -0.053537 -0.054835 0.00000 -4.43080797e+00 6.99727733e-01 1.06783297e+00 7.23859250e+02 3.75787019e+00 2.38515322e+02 7.84757897e-01 1.88488041e+01 1.11513922e+02 -10.9259 -3.8481 -0.0024 -0.0023 -0.0015 2.5814 15.7044 19.2522 30.9676 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.6779 19.0485 30.9515 33.6474 46.0251 50.3816 58.7801 68.9728 88.8191 104.0964 115.1273 138.9939 156.0194 159.5992 176.4561 189.8483 202.6573 243.5790 251.3322 263.6815 272.0463 289.7550 304.9687 311.9088 340.7019 371.1499 382.2827 388.7467 413.8281 418.2592 457.6168 472.5818 503.1354 514.0494 554.0530 559.7762 591.2534 615.9077 624.3671 659.7916 666.6228 669.3626 725.3962 750.9621 759.2459 793.1093 802.8376 811.6494 825.8082 839.0117 842.5547 850.4889 883.3937 896.3287 959.1903 970.0106 979.2059 987.5767 993.5929 994.1315 1003.6811 1010.8502 1015.9076 1023.2899 1045.0528 1090.8332 1098.9070 1101.2229 1131.2561 1150.3600 1152.1144 1189.0921 1194.9960 1209.9083 1213.4883 1224.7373 1256.8347 1260.4947 1282.0832 1286.2377 1288.2736 1302.9171 1324.1717 1337.3090 1348.9454 1354.8069 1364.8303 1378.2650 1393.3466 1404.6624 1415.5878 1427.6661 1455.2552 1463.8255 1474.0127 1483.5047 1490.3608 1496.4340 1514.2858 1521.4775 1580.2085 1599.8292 1619.6867 2950.7171 2984.5530 3001.8523 3004.1797 3025.8886 3062.7484 3085.3466 3089.8836 3150.7385 3162.0811 3166.6247 3171.5220 3184.9603 3186.3179 3188.4841 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