Gaussian 09 GINC-KIMIK2062 CBGUSER 000102938 EM64L-G09RevD.01 30-Jul-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 326.1989999999998 0 1 AuxInfo=1/0/N:22,13,14,20,21,23,24,17,18,10,16,11,15,25,19,9,12,6,7,8,3,2,1,4,5/E:(2,3)(4,5)(6,7)(8,9)(24,25)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.3,21.1,23.1,24.1,25.1/rA:42O1OO1O1O1NNNCCC3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s4s5;s6;s9;s10;s1s7s9;s11;s11;s7;s3s6;s13;s14;s2s17s18;s15;s15;s16;s20;s21;s8s23s24;s9;s10;s10;s6;s13;s14;s7;s17;s18;s20;s21;s22;s22;s22;s23;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24303.inp" -scrdir="/scratch/" chk=000102938.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000102938 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 16 16 16 16 16 14 14 14 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 1 1 1 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 2 2 2 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 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 4 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 13 13 14 14 15 15 16 17 17 18 18 20 20 21 21 22 22 22 23 23 24 24 12 19 42 16 8 8 9 16 29 12 15 32 25 10 12 26 11 27 28 13 14 17 30 18 31 20 21 22 19 33 19 34 23 35 24 36 37 38 39 25 40 25 41 1.2281 1.3611 0.9727 1.2283 1.2547 1.2549 1.4428 1.3856 1.0165 1.3919 1.4147 1.0177 1.4199 1.5333 1.5302 1.0972 1.509 1.0988 1.0991 1.386 1.3862 1.395 1.0862 1.3948 1.0862 1.3851 1.3853 1.5053 1.3949 1.0866 1.3947 1.0867 1.3951 1.0866 1.395 1.0798 1.0937 1.0934 1.0935 1.3949 1.0869 1.3948 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 9 9 16 12 12 15 4 4 5 6 6 6 10 10 12 9 9 9 11 11 27 10 10 13 1 1 7 11 11 17 11 11 18 7 7 20 3 3 6 13 13 19 14 14 19 2 2 17 15 15 23 15 15 24 16 16 16 37 37 38 20 20 25 21 21 25 8 8 23 2 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 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 22 22 22 23 23 23 24 24 24 25 25 25 42 16 29 29 15 32 32 5 25 25 10 12 26 12 26 26 11 27 28 27 28 28 13 14 14 7 9 9 17 30 30 18 31 31 20 21 21 6 22 22 19 33 33 19 34 34 17 18 18 23 35 35 24 36 36 37 38 39 38 39 39 25 40 40 25 41 41 23 24 24 108.8841 123.2456 118.0819 118.6367 127.6678 117.5091 114.8207 122.0258 118.9896 118.9846 110.496 106.7355 107.4621 111.5789 110.6697 109.7411 113.4418 110.5766 110.1302 109.4462 108.0549 104.8052 119.3755 119.3467 121.2778 127.0713 121.5571 111.3167 119.3542 121.1735 119.472 119.3563 121.2866 119.3559 119.2968 119.3028 121.4005 125.8218 121.8449 112.3245 120.0043 119.6564 120.3393 120.0094 119.2703 120.7202 119.9542 120.0478 119.998 119.2995 121.2616 119.4389 119.2999 125.1052 115.5945 110.3508 109.4438 109.6691 109.4815 108.6208 109.2543 119.9979 117.9699 122.0322 120.0014 118.0488 121.9498 119.9977 120.0014 120.0009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 42 42 16 16 16 29 29 29 9 9 29 29 15 15 32 32 12 12 32 32 4 4 5 5 6 6 6 12 12 12 26 26 26 6 6 10 10 26 26 9 9 27 27 28 28 10 10 14 14 10 10 13 13 11 11 30 30 11 11 31 31 7 7 21 21 7 7 20 20 3 3 3 6 6 6 13 13 33 33 14 14 34 34 15 15 35 35 15 15 36 36 20 20 40 40 21 21 41 41 2 2 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 19 19 9 9 9 9 9 9 16 16 16 16 12 12 12 12 15 15 15 15 25 25 25 25 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 17 18 10 12 26 10 12 26 3 22 3 22 1 9 1 9 20 21 20 21 23 24 23 24 11 27 28 11 27 28 11 27 28 1 7 1 7 1 7 13 14 13 14 13 14 17 30 17 30 18 31 18 31 19 33 19 33 19 34 19 34 23 35 23 35 24 36 24 36 37 38 39 37 38 39 2 18 2 18 2 17 2 17 25 40 25 40 25 41 25 41 8 24 8 24 8 23 8 23 179.9619 0.0173 -91.0323 147.4742 29.8068 86.7615 -34.732 -152.3993 0.0064 178.9396 -177.7759 1.1574 -2.6813 -179.9954 177.913 0.5989 179.994 -0.012 -0.5868 179.4072 0.0125 -179.9983 179.9782 -0.0327 157.8079 -78.7991 36.5612 -83.6096 39.7834 155.1437 38.8991 162.2921 -82.3477 35.1739 -147.3409 -85.6305 91.8547 151.33 -31.1848 -90.0352 89.9939 145.9546 -34.0163 32.3691 -147.6018 -179.9586 0.2137 0.0118 -179.8159 179.9637 0.3734 -0.0066 -179.5969 -0.0071 -179.944 179.8235 -0.1133 -0.0031 -179.9537 179.5952 -0.3554 179.9932 -0.0636 -0.0006 179.9426 -179.9936 -0.2334 0.0003 179.7605 -133.3821 106.0766 -13.762 47.6361 -72.9052 167.2562 -179.947 -0.0024 -0.0105 179.934 179.9521 0.0076 -0.098 179.9575 -0.0022 179.9828 -179.9465 0.0386 0.003 179.9425 -179.7795 0.16 179.9947 0.0055 0.0102 -179.9789 -179.9951 -0.0059 0.0679 -179.943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 252 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= 17020 NPrTT= 88147 LenC2= 13885 LenP2D= 43108. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 4.30D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00047 0.00206 0.00321 0.00668 0.00997 0.01292 0.01418 0.01456 0.01589 0.01658 0.01852 0.01919 0.01939 0.01974 0.02051 0.02150 0.02154 0.02156 0.02156 0.02158 0.02162 0.02170 0.02176 0.02185 0.02210 0.02219 0.02224 0.02255 0.02259 0.02432 0.03504 0.04057 0.04297 0.04948 0.05380 0.05742 0.06552 0.06965 0.07521 0.09021 0.09790 0.13020 0.14113 0.15328 0.15754 0.15921 0.15984 0.15997 0.15999 0.16001 0.16001 0.16007 0.16020 0.16215 0.16305 0.16451 0.18699 0.20293 0.21108 0.21981 0.22035 0.22433 0.22772 0.22964 0.23335 0.23909 0.24030 0.24367 0.24802 0.24923 0.25010 0.25014 0.25268 0.25390 0.25622 0.27424 0.30265 0.31277 0.31958 0.33740 0.33860 0.34098 0.34396 0.34403 0.34492 0.35093 0.35132 0.35178 0.35201 0.35228 0.35281 0.35319 0.35531 0.36695 0.38616 0.40397 0.41481 0.42366 0.42547 0.43146 0.43206 0.44873 0.45061 0.45610 0.45741 0.46215 0.46487 0.46518 0.47299 0.47350 0.47788 0.48184 0.49832 0.52640 0.52816 0.56483 0.78000 0.81484 0.87426 0.91821 RFO step: Lambda=-4.20027824D-08. 1 2 0.00101152 0.00000054 0.00000025 0.00000009 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 D98 D99 2.39754 2.65188 1.86989 2.40842 2.44544 2.44320 2.76060 2.61151 1.93876 2.62751 2.67480 1.94226 2.79005 2.98062 2.91493 2.09578 2.87502 2.08886 2.08641 2.69297 2.67907 2.65827 2.07362 2.67331 2.07287 2.69362 2.69128 2.87667 2.67695 2.06705 2.67543 2.07455 2.64889 2.07236 2.65582 2.06114 2.08477 2.08614 2.08510 2.67173 2.06500 2.66903 2.06576 1.94272 2.10029 2.02926 2.14486 2.24789 2.01186 2.02140 2.16252 2.05927 2.06139 1.95712 1.87223 1.88726 1.96493 1.86468 1.91644 1.97837 1.91069 1.83507 1.94594 1.90566 1.88259 2.08726 2.13271 2.06313 2.17109 2.12381 1.98826 2.11570 2.07736 2.08981 2.11620 2.08726 2.07962 2.04201 2.14893 2.09222 2.11454 2.14108 2.02756 2.08799 2.12080 2.07430 2.08441 2.09492 2.10377 2.03547 2.14877 2.09894 2.10390 2.08888 2.09041 2.08663 2.08483 2.11172 1.97762 1.90648 1.90353 1.89992 1.90347 1.86980 2.07403 2.12476 2.08439 2.08939 2.11278 2.08101 2.07834 2.08465 2.12020 -3.09962 0.03805 -1.31173 2.80555 0.73961 1.96781 -0.19810 -2.26403 0.04265 -3.10350 3.03686 -0.10929 -0.00438 -3.13799 3.06516 -0.06845 3.09944 -0.05064 0.03023 -3.11985 -0.00235 3.13837 3.13986 -0.00260 2.73163 -1.36694 0.65142 -1.43824 0.74637 2.76474 0.66687 2.85148 -1.41334 0.11254 -3.03680 -2.04861 1.08525 2.15946 -0.98987 -1.15266 2.00297 2.96499 -0.16256 0.88656 -2.24099 -3.13245 -0.01786 -0.00434 3.11024 3.13045 0.00427 0.00271 -3.12347 0.00366 3.12972 -3.11073 0.01533 -0.00044 -3.12781 3.12580 -0.00157 3.13266 -0.00906 -0.00074 3.14073 -3.13190 0.01098 0.00098 -3.13933 -3.09274 1.06922 -0.96908 0.05349 -2.06775 2.17714 3.13650 -0.00128 0.01003 -3.12776 -3.13784 -0.00031 -0.01054 3.12698 0.00042 -3.14031 -3.14105 0.00141 -0.00090 3.14048 3.13939 -0.00242 3.14036 -0.00034 -0.00208 3.14040 -3.14011 0.00059 0.00169 -3.14079 0.00004 0.00001 0.00000 0.00000 -0.00002 -0.00003 0.00004 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00005 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00002 0.00005 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 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0.00000 -0.00008 0.00008 -0.00002 -0.00005 0.00007 0.00006 0.00001 0.00000 -0.00005 0.00002 -0.00004 -0.00002 0.00009 -0.00006 -0.00001 0.00006 -0.00005 -0.00001 -0.00001 0.00003 0.00106 0.00123 -0.00054 -0.00078 -0.00068 0.00041 0.00016 0.00026 0.00019 0.00018 -0.00081 -0.00082 -0.00042 -0.00025 -0.00016 0.00001 0.00068 0.00076 0.00041 0.00050 0.00012 0.00013 0.00032 0.00033 0.00111 0.00123 0.00123 0.00101 0.00113 0.00114 0.00124 0.00137 0.00137 -0.00040 -0.00056 -0.00033 -0.00049 -0.00054 -0.00071 -0.00048 -0.00057 -0.00062 -0.00072 -0.00060 -0.00070 -0.00012 -0.00012 -0.00003 -0.00003 0.00016 0.00016 0.00006 0.00007 -0.00001 -0.00005 -0.00001 -0.00005 -0.00005 -0.00014 -0.00006 -0.00014 0.00009 0.00015 0.00001 0.00007 -0.00011 -0.00012 -0.00002 -0.00003 -0.00025 -0.00024 -0.00019 -0.00024 -0.00023 -0.00018 0.00018 0.00002 0.00021 0.00005 -0.00016 0.00001 -0.00008 0.00009 0.00003 0.00003 -0.00003 -0.00003 0.00000 0.00006 0.00000 0.00006 -0.00004 -0.00005 -0.00005 -0.00006 0.00003 0.00004 -0.00003 -0.00002 2.39759 2.65191 1.86989 2.40840 2.44542 2.44318 2.76070 2.61151 1.93877 2.62745 2.67479 1.94229 2.79005 2.98046 2.91481 2.09583 2.87508 2.08885 2.08641 2.69292 2.67909 2.65829 2.07362 2.67330 2.07286 2.69362 2.69129 2.87664 2.67692 2.06705 2.67545 2.07454 2.64886 2.07236 2.65580 2.06114 2.08477 2.08616 2.08509 2.67175 2.06499 2.66904 2.06576 1.94270 2.10030 2.02924 2.14475 2.24786 2.01191 2.02140 2.16249 2.05929 2.06140 1.95699 1.87202 1.88723 1.96531 1.86464 1.91647 1.97845 1.91074 1.83498 1.94596 1.90556 1.88261 2.08722 2.13272 2.06316 2.17107 2.12369 1.98840 2.11569 2.07737 2.08981 2.11617 2.08722 2.07969 2.04199 2.14892 2.09225 2.11455 2.14105 2.02757 2.08797 2.12083 2.07429 2.08440 2.09494 2.10376 2.03549 2.14872 2.09897 2.10389 2.08880 2.09049 2.08661 2.08479 2.11179 1.97768 1.90649 1.90352 1.89987 1.90349 1.86976 2.07401 2.12485 2.08433 2.08939 2.11284 2.08096 2.07832 2.08463 2.12023 -3.09855 0.03927 -1.31226 2.80477 0.73893 1.96822 -0.19794 -2.26377 0.04284 -3.10332 3.03605 -0.11011 -0.00480 -3.13824 3.06500 -0.06844 3.10012 -0.04988 0.03064 -3.11935 -0.00223 3.13850 3.14018 -0.00227 2.73274 -1.36572 0.65265 -1.43723 0.74751 2.76587 0.66811 2.85284 -1.41197 0.11214 -3.03736 -2.04894 1.08475 2.15892 -0.99058 -1.15314 2.00240 2.96437 -0.16328 0.88596 -2.24168 -3.13257 -0.01799 -0.00437 3.11021 3.13060 0.00443 0.00278 -3.12340 0.00365 3.12968 -3.11074 0.01529 -0.00050 -3.12795 3.12574 -0.00171 3.13275 -0.00891 -0.00073 3.14080 -3.13201 0.01087 0.00095 -3.13936 -3.09299 1.06898 -0.96927 0.05325 -2.06797 2.17696 3.13668 -0.00126 0.01024 -3.12770 -3.13799 -0.00030 -0.01062 3.12708 0.00044 -3.14028 -3.14109 0.00138 -0.00090 3.14054 3.13939 -0.00235 3.14032 -0.00040 -0.00213 3.14034 -3.14008 0.00063 0.00166 -3.14081 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000010 0.004483 0.001011 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.073273e-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 4 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 13 13 14 14 15 15 16 17 17 18 18 20 20 21 21 22 22 22 23 23 24 24 12 19 42 16 8 8 9 16 29 12 15 32 25 10 12 26 11 27 28 13 14 17 30 18 31 20 21 22 19 33 19 34 23 35 24 36 37 38 39 25 40 25 41 1.2687 1.4033 0.9895 1.2745 1.2941 1.2929 1.4608 1.382 1.0259 1.3904 1.4154 1.0278 1.4764 1.5773 1.5425 1.109 1.5214 1.1054 1.1041 1.4251 1.4177 1.4067 1.0973 1.4147 1.0969 1.4254 1.4242 1.5223 1.4166 1.0938 1.4158 1.0978 1.4017 1.0966 1.4054 1.0907 1.1032 1.1039 1.1034 1.4138 1.0927 1.4124 1.0932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 9 9 16 12 12 15 4 4 5 6 6 6 10 10 12 9 9 9 11 11 27 10 10 13 1 1 7 11 11 17 11 11 18 7 7 20 3 3 6 13 13 19 14 14 19 2 2 17 15 15 23 15 15 24 16 16 16 37 37 38 20 20 25 21 21 25 8 8 23 2 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 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 22 22 22 23 23 23 24 24 24 25 25 25 42 16 29 29 15 32 32 5 25 25 10 12 26 12 26 26 11 27 28 27 28 28 13 14 14 7 9 9 17 30 30 18 31 31 20 21 21 6 22 22 19 33 33 19 34 34 17 18 18 23 35 35 24 36 36 37 38 39 38 39 39 25 40 40 25 41 41 23 24 24 111.3099 120.3377 116.2679 122.8913 128.7948 115.2712 115.8176 123.9033 117.9877 118.1089 112.1349 107.2708 108.1318 112.5821 106.8384 109.8041 113.352 109.4743 105.142 111.4943 109.1861 107.8644 119.591 122.1955 118.2087 124.3942 121.6852 113.919 121.2205 119.0242 119.7373 121.2493 119.5912 119.1537 116.9984 123.1246 119.8753 121.154 122.6748 116.1707 119.6328 121.5128 118.8485 119.428 120.0298 120.5371 116.6237 123.1157 120.2602 120.5445 119.6839 119.7716 119.5551 119.4522 120.9927 113.3092 109.2333 109.0641 108.8572 109.0608 107.1317 118.8331 121.74 119.4269 119.7134 121.0534 119.2332 119.0799 119.4415 121.4786 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 42 42 16 16 16 29 29 29 9 9 29 29 15 15 32 32 12 12 32 32 4 4 5 5 6 6 6 12 12 12 26 26 26 6 6 10 10 26 26 9 9 27 27 28 28 10 10 14 14 10 10 13 13 11 11 30 30 11 11 31 31 7 7 21 21 7 7 20 20 3 3 3 6 6 6 13 13 33 33 14 14 34 34 15 15 35 35 15 15 36 36 20 20 40 40 21 21 41 2 2 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 19 19 9 9 9 9 9 9 16 16 16 16 12 12 12 12 15 15 15 15 25 25 25 25 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 17 18 10 12 26 10 12 26 3 22 3 22 1 9 1 9 20 21 20 21 23 24 23 24 11 27 28 11 27 28 11 27 28 1 7 1 7 1 7 13 14 13 14 13 14 17 30 17 30 18 31 18 31 19 33 19 33 19 34 19 34 23 35 23 35 24 36 24 36 37 38 39 37 38 39 2 18 2 18 2 17 2 17 25 40 25 40 25 41 25 41 8 24 8 24 8 23 8 -177.5949 2.1799 -75.1565 160.7461 42.3768 112.7473 -11.3502 -129.7195 2.4435 -177.8175 173.9991 -6.2618 -0.251 -179.7937 175.6207 -3.922 177.5849 -2.9014 1.7321 -178.7542 -0.1345 179.8156 179.9007 -0.1491 156.5109 -78.3201 37.3236 -82.4049 42.7641 158.4077 38.2087 163.3776 -80.9787 6.4479 -173.9956 -117.3765 62.18 123.7281 -56.7154 -66.0427 114.762 169.8814 -9.3139 50.7961 -128.3992 -179.4759 -1.0235 -0.2487 178.2037 179.3614 0.2444 0.1555 -178.9615 0.2098 179.32 -178.2317 0.8785 -0.0255 -179.2105 179.0953 -0.0897 179.4881 -0.519 -0.0422 179.9507 -179.4444 0.6293 0.0559 -179.8704 -177.2008 61.2616 -55.5242 3.0646 -118.4731 124.7412 179.7083 -0.0733 0.5744 -179.2073 -179.7848 -0.0178 -0.604 179.163 0.0238 -179.9265 -179.9692 0.0806 -0.0515 179.9364 179.8736 -0.1385 179.9294 -0.0196 -0.1191 179.9318 -179.915 0.0339 0.0969 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 326.1989999999998 AuxInfo=1/0/N:22,13,14,20,21,23,24,17,18,10,16,11,15,25,19,9,12,6,7,8,3,2,1,4,5/E:(2,3)(4,5)(6,7)(8,9)(24,25)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.3,21.1,23.1,24.1,25.1/rA:42O1OO1O1O1NNNCCC3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s4s5;s6;s9;s10;s1s7s9;s11;s11;s7;s3s6;s13;s14;s2s17s18;s15;s15;s16;s20;s21;s8s23s24;s9;s10;s10;s6;s13;s14;s7;s17;s18;s20;s21;s22;s22;s22;s23;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.793491 0.000000 4.909944 7.819142 0.000000 7.542676 9.432118 11.094904 0.000000 6.845204 10.403388 11.040574 2.195221 0.000000 2.709307 7.740993 2.328221 9.691504 9.305539 0.000000 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6.642229 5.788413 4.791772 5.441195 7.666023 5.020207 2.498428 4.054074 4.345501 0.000000 4.894825 4.817880 7.179471 4.833629 5.772913 6.165817 2.629213 4.655420 4.781772 4.854908 4.094480 4.015462 4.587176 3.531844 2.186914 7.197805 4.600344 3.542946 4.109380 1.096644 3.457856 8.574063 2.166576 3.924054 3.421243 4.710481 4.991481 5.895298 6.439151 5.369804 3.673072 2.287330 5.372312 3.694635 0.000000 2.202493 8.662181 6.901793 5.785781 4.853786 4.835339 2.744111 4.670259 4.313247 5.200339 5.738118 2.780625 6.650684 5.818180 2.178402 6.168517 7.492780 6.765931 7.543171 3.450920 1.090707 6.955486 3.937891 2.177942 3.433114 4.831431 4.947975 6.139533 4.357864 6.940880 5.448004 3.754700 8.324533 7.125072 4.353452 0.000000 4.403427 10.331393 3.369644 12.069317 11.339950 2.579028 6.090698 11.080326 4.038404 4.893991 6.285923 4.729742 6.685088 7.442110 7.199455 2.205319 8.069826 8.718455 8.988961 8.479750 7.300663 1.103215 9.651314 8.633935 9.704809 4.478961 5.112658 4.545804 2.325806 6.070963 7.487016 6.458540 8.575909 9.615288 8.662377 6.492942 0.000000 5.594434 10.053911 2.790589 13.112318 12.613157 3.175618 6.840168 12.221608 4.465906 4.871898 6.161848 5.584384 6.379743 7.409417 8.113089 2.154795 7.733756 8.614781 8.751389 9.259380 8.465140 1.103937 10.540000 9.850250 10.790460 4.779119 5.215627 4.152519 3.427745 5.650554 7.575916 6.962113 8.143919 9.564046 9.246399 7.785231 1.795278 0.000000 5.439594 10.183476 2.753262 12.817407 12.281911 3.211073 6.685509 11.915738 4.473448 5.351602 6.505924 5.463412 6.516056 7.830129 7.901243 2.152208 7.811631 8.950606 8.937322 9.054577 8.203299 1.103386 10.297302 9.557836 10.508252 4.488892 5.891521 4.841340 3.437584 5.671635 8.116409 6.859917 8.097803 9.951295 9.082887 7.518925 1.797108 1.775880 0.000000 6.434848 6.662983 9.557409 2.426946 3.973625 8.283633 4.604877 2.689681 7.016775 7.198093 6.553147 5.923961 7.098801 5.804617 3.456540 9.434207 6.984202 5.654959 6.287294 2.184157 3.939681 10.705326 1.092749 3.446184 2.170504 7.032615 7.139609 8.278920 8.348178 7.882896 5.679681 4.640277 7.676968 5.410102 2.521222 5.030355 10.632553 11.443446 11.206935 0.000000 4.732434 9.796249 9.356056 3.976875 2.436809 7.355643 4.669692 2.692494 6.710340 7.437201 7.684905 5.171948 8.573704 7.414885 3.445357 8.682715 9.144193 8.065089 8.908358 3.920212 2.180620 9.470164 3.445411 1.093153 2.167456 7.116152 7.112100 8.457538 6.882991 9.024411 6.955372 5.508841 9.960410 8.136018 5.016856 2.530924 8.967555 10.310166 9.992770 4.331192 0.000000 8.552484 0.989506 8.273708 8.754738 10.267933 8.461057 6.371024 9.035400 7.087071 6.238086 4.729854 7.347414 4.424156 3.952048 6.742926 8.925760 3.245826 2.550405 1.989390 5.915287 8.124271 10.434430 6.689189 8.701749 8.063801 6.769104 6.609910 6.738850 9.176197 5.381298 4.673096 5.410091 3.563777 2.399658 4.847395 8.843447 10.950077 10.725116 10.923616 6.427144 9.784759 0.000000 0.2600208 0.1161174 0.0831862 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= 271 271 271 271 271 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 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= 17020 NPrTT= 88147 LenC2= 13813 LenP2D= 42850. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 4.62D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 269 269 269 269 269 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1196.22113289024 -1196.29996659698 -0.078833706744 -1189.99475059521 6.305216001766 -1196.43405494758 -6.439304352371 -1194.51646145287 1.917593494711 -1196.75239212663 -2.235930673754 -1196.79892673226 -0.046534605637 -1196.81876768737 -0.019840955109 -1196.82263825723 -0.003870569861 -1196.82589776465 -0.003259507414 -1196.82599333737 -0.000095572721 -1196.82600018247 -0.000006845103 -1196.82593672400 0.000063458469 -1196.82594394367 -0.000007219664 -1196.82593893535 0.000005008321 -1196.82594530133 -0.000006365985 -1196.82594553598 -0.000000234649 -1196.82594557975 -0.000000043766 -1196.82594558241 -0.000000002662 -1196.82594558259 -0.000000000179 -1196.82594558258 0.000000000004 -1196.82594558 21 1.193064269595e+03 -6.944573047811e+03 2.479974285726e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 264010 IEndB= 264010 NGot= 402653184 MDV= 402486755 LenX= 402486755 LenY= 402405658 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. 1.38876892e+00 -2.73303176e-01 -5.62352206e-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 8 8 8 8 8 7 7 7 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 1 1 1 -0.017824395 0.033462686 -0.032288987 0.010118040 -0.025261286 0.015892700 0.016456259 -0.040089399 0.036973304 -0.017256362 -0.038667444 0.032545690 -0.021166377 0.034427337 -0.033298614 0.006999532 0.008458621 0.006098826 -0.011143233 0.000645368 0.002608366 -0.000489377 0.000053169 0.000016596 0.001057485 0.009872553 0.002562825 0.007809094 -0.014539658 -0.010305222 0.001723206 0.034130072 -0.012579332 0.020004414 -0.039596258 0.032630428 0.006968905 -0.010807025 0.010125474 -0.011196436 -0.011347050 -0.003581676 0.038568089 0.010542575 -0.006894689 -0.016394542 0.028782666 -0.032149518 0.014167632 -0.004248474 0.011699808 -0.011907071 0.003517659 -0.008076757 0.000023365 0.012656760 -0.004195683 -0.011214516 -0.013377100 0.010520399 -0.027524020 0.015184301 -0.016358046 0.001017777 0.007959525 0.001467370 0.005440508 -0.014212428 0.013363152 0.001661875 0.009599500 -0.008243907 0.019211023 0.002167926 0.000012485 0.004864233 -0.003702949 0.004478420 -0.004328625 0.004362302 -0.003942270 0.002710981 0.005913775 0.005247831 -0.005540872 0.002052518 -0.003994741 0.004354795 0.004135451 0.001307090 -0.002921516 0.003844845 -0.004441345 0.006262283 -0.001479036 0.001229610 0.001983508 -0.005281279 0.002861160 -0.006036106 -0.005647916 -0.002637990 0.003816989 -0.003301833 0.003379787 0.011356758 0.001499226 -0.000399402 -0.003826532 0.006759256 -0.002783421 0.004078823 0.003197171 -0.006532552 0.003263291 0.000600414 0.002114002 -0.007062779 -0.001067033 0.000316496 -0.006597264 -0.000170753 -0.000534052 -0.011488847 -0.011028756 -0.004213612 0.040089399 0.014461676 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1196.85915622309 -1196.85917848202 -0.000022258936 -1196.85917590067 0.000002581355 -1196.85924366788 -0.000067767212 -1196.85924720102 -0.000003533140 -1196.85923112836 0.000016072664 -1196.85924863598 -0.000017507621 -1196.85924977931 -0.000001143335 -1196.85924978885 -0.000000009539 -1196.85924978948 -0.000000000625 -1196.85924978965 -0.000000000174 -1196.85924978963 0.000000000019 -1196.85924979 12 1.191309145930e+03 -6.904308734174e+03 2.461020139508e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 264010 IEndB= 264010 NGot= 402653184 MDV= 402486755 LenX= 402486755 LenY= 402405658 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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0.89084 0.86646 0.02164 -0.11619 -0.10322 1.17454 0.81397 0.78619 0.29525 0.91349 0.82878 0.73535 0.09612 0.07064 0.15238 1.17439 0.81402 0.75164 0.56912 0.83240 0.91450 0.86318 0.20130 0.10661 0.13730 1.17440 0.81403 0.75080 0.55229 0.83388 0.89984 0.87642 0.20760 0.08700 0.21597 1.17442 0.81406 0.77029 0.31300 0.81975 0.94872 0.79500 -0.11729 -0.19947 0.17487 1.17458 0.81420 0.79549 0.23272 0.83176 0.89717 0.74113 0.07955 0.03950 0.14491 1.17435 0.81410 0.74985 0.55244 0.83593 0.90434 0.88651 0.18111 0.06201 0.18631 1.17433 0.81416 0.74346 0.53920 0.85307 0.91257 0.86811 0.21511 0.15756 0.11582 1.17448 0.81405 0.77640 0.32700 0.86873 0.77039 0.88298 0.07994 -0.00353 0.03328 1.17433 0.81407 0.74686 0.57417 0.93029 0.90655 0.79388 0.13163 0.10065 0.24721 1.17434 0.81407 0.75127 0.56605 0.91117 0.94432 0.77269 -0.00079 0.15471 0.22771 1.17418 0.81432 0.72591 0.71514 0.93123 0.87036 0.93834 0.21910 0.15309 0.23430 1.17438 0.81404 0.75581 0.55665 0.92135 0.94360 0.74943 0.08581 0.13944 0.20818 1.17439 0.81400 0.75524 0.57872 0.94445 0.92420 0.74258 0.11868 0.10134 0.21013 1.17437 0.81402 0.76661 0.36130 0.77562 0.94707 0.85837 -0.07460 -0.22004 0.20432 0.50685 0.19995 0.51256 0.25722 0.50648 0.21235 0.47976 0.17259 0.51079 0.20674 0.51482 0.23742 0.48566 0.16740 0.51012 0.23082 0.51240 0.25834 0.51252 0.24288 0.50417 0.17993 0.51009 0.26928 0.50370 0.24357 0.50357 0.24199 0.50640 0.20603 0.50607 0.20610 0.48366 0.15845 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 O O O O O N N N 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 H H H -0.257868 -0.425584 -0.289306 -0.216306 -0.211417 -0.406219 -0.434988 0.020912 -0.178167 -0.604024 0.446046 0.133282 -0.364451 -0.412222 0.506643 0.248995 -0.346953 -0.393387 0.276279 -0.419630 -0.315535 -0.775967 -0.348695 -0.363745 0.392962 0.293200 0.230227 0.281171 0.347649 0.282474 0.247759 0.346947 0.259069 0.229270 0.244601 0.315905 0.220623 0.252727 0.254442 0.287562 0.287825 0.357893 0.00000 1.65400388e+00 -3.59298969e-01 -7.70928995e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.2041 -0.9132 -1.9595 4.7273 -208.9941 -126.3618 -145.4778 7.5345 -4.9092 3.6018 -48.7162 33.9161 14.8001 7.5345 -4.9092 3.6018 283.7862 -32.1280 -7.2584 23.3711 60.0401 -30.6748 -9.1477 -0.7320 -33.8817 -10.1105 -13722.3615 -4052.3554 -452.1298 -355.1572 -89.2443 50.0331 271.5088 4.7559 107.3900 -2470.1226 -1786.0555 -910.5815 -24.1762 -48.6872 -90.2664 0 -1196.8592498 7.031E-9 1.749E-5 -36.2193275,25.2157996,11.003528,5.6017043,-3.6498555,2.6778599 C01[X(C17H17N3O5)] 1.6540039 -0.359299 -0.770929 @ -0.000001301 0.000041243 -0.000019588 -0.000024821 -0.000005938 0.000022013 -0.000000091 0.000003242 -0.000002468 0.000004048 0.000021378 -0.000012558 0.000014701 -0.000027621 -0.000006520 0.000025424 0.000014323 -0.000046102 0.000018924 0.000013563 -0.000035679 -0.000016617 0.000006421 0.000029218 -0.000076776 -0.000055731 -0.000034779 0.000021913 0.000024317 0.000018076 -0.000008465 -0.000036830 -0.000009607 0.000043398 -0.000031706 0.000069457 0.000005908 0.000022529 -0.000004918 -0.000013205 0.000014713 0.000001196 -0.000017687 -0.000000264 0.000016112 -0.000021702 0.000014427 0.000019380 -0.000003324 -0.000012334 0.000001235 -0.000004117 -0.000011538 0.000010835 0.000017992 0.000020321 -0.000004913 -0.000006170 -0.000002063 0.000002697 0.000005916 0.000005060 -0.000010998 -0.000003704 -0.000018720 -0.000009050 0.000017913 -0.000003258 -0.000001863 0.000003599 0.000002387 0.000003766 -0.000015724 -0.000001507 -0.000010019 0.000008617 -0.000007586 0.000010697 -0.000000375 0.000000170 -0.000005604 -0.000001847 0.000002946 0.000014788 -0.000004390 0.000011918 0.000009160 0.000002660 0.000002610 -0.000002154 0.000006971 -0.000000149 -0.000003353 0.000000038 -0.000013716 -0.000000300 0.000003395 -0.000003438 0.000002315 -0.000002418 -0.000002833 0.000001322 0.000006854 0.000003378 0.000003754 0.000001110 -0.000001043 0.000001192 -0.000000771 0.000004568 -0.000005293 0.000005214 0.000007292 -0.000004753 0.000000674 0.000001486 -0.000000611 -0.000004416 0.000000092 0.000003205 -0.000003370 -0.000001959 -0.000002290 0.000016025 -0.000000152 -0.000006999 326.1989999999998 AuxInfo=1/0/N:22,13,14,20,21,23,24,17,18,10,16,11,15,25,19,9,12,6,7,8,3,2,1,4,5/E:(2,3)(4,5)(6,7)(8,9)(24,25)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.3,21.1,23.1,24.1,25.1/rA:42O1OO1O1O1NNNCCC3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s4s5;s6;s9;s10;s1s7s9;s11;s11;s7;s3s6;s13;s14;s2s17s18;s15;s15;s16;s20;s21;s8s23s24;s9;s10;s10;s6;s13;s14;s7;s17;s18;s20;s21;s22;s22;s22;s23;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000102938 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C17H17N3O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 326.1989999999998 0 1 AuxInfo=1/0/N:22,13,14,20,21,23,24,17,18,10,16,11,15,25,19,9,12,6,7,8,3,2,1,4,5/E:(2,3)(4,5)(6,7)(8,9)(24,25)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.3,21.1,23.1,24.1,25.1/rA:42O1OO1O1O1NNNCCC3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s4s5;s6;s9;s10;s1s7s9;s11;s11;s7;s3s6;s13;s14;s2s17s18;s15;s15;s16;s20;s21;s8s23s24;s9;s10;s10;s6;s13;s14;s7;s17;s18;s20;s21;s22;s22;s22;s23;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31585.inp" -scrdir="/scratch/" chk=000102938-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 000102938 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 16 16 16 16 16 14 14 14 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 1 1 1 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 2 2 2 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 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| 0.000244 0.000053 0.106307 0.026623 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.841762e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2055.1201492545 284 668 284 90 90 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 0 326.1989999999998 AuxInfo=1/0/N:22,13,14,20,21,23,24,17,18,10,16,11,15,25,19,9,12,6,7,8,3,2,1,4,5/E:(2,3)(4,5)(6,7)(8,9)(24,25)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.3,21.1,23.1,24.1,25.1/rA:42O1OO1O1O1NNNCCC3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s4s5;s6;s9;s10;s1s7s9;s11;s11;s7;s3s6;s13;s14;s2s17s18;s15;s15;s16;s20;s21;s8s23s24;s9;s10;s10;s6;s13;s14;s7;s17;s18;s20;s21;s22;s22;s22;s23;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.193574 0.000000 4.848092 7.516789 0.000000 7.696929 9.056378 11.501218 0.000000 7.021325 10.454472 11.419245 2.283123 0.000000 2.664951 7.886034 2.314398 9.949868 9.563540 0.000000 2.352849 6.064994 5.147219 6.393660 6.423669 3.679598 0.000000 6.699873 9.243354 10.797022 1.294070 1.292888 9.092778 5.698047 0.000000 2.458633 6.547217 2.784810 8.850576 8.730207 1.460845 2.460034 8.108834 0.000000 3.557314 5.767889 3.197631 9.183223 9.289624 2.521553 3.059949 8.564554 1.577277 0.000000 4.518782 4.247583 4.031964 8.753128 9.231728 3.834842 3.159171 8.334702 2.589360 1.521393 0.000000 1.268723 6.950223 4.246309 7.533731 7.241528 2.418972 1.390419 6.697648 1.542515 2.595325 3.337850 0.000000 5.400670 3.694537 3.850255 9.407024 10.039293 4.356173 3.956069 9.078802 3.209270 2.546888 1.425058 4.171108 0.000000 5.054132 3.751815 5.431361 8.014614 8.692778 4.965246 3.366305 7.723262 3.662364 2.573507 1.417703 3.935550 2.439388 0.000000 2.994455 6.596795 6.537417 5.023657 5.024415 4.942206 1.415445 4.284411 3.839490 4.382484 4.346074 2.530387 5.145988 4.186856 0.000000 4.012402 8.247523 1.274479 11.196563 10.877088 1.381954 4.860699 10.377566 2.466426 3.200665 4.385855 3.709052 4.564552 5.688106 6.183430 0.000000 6.532324 2.399515 5.134042 9.386730 10.323672 5.729317 4.749072 9.249769 4.513863 3.849931 2.467328 5.268412 1.406696 2.824707 5.711261 5.930306 0.000000 6.254103 2.478831 6.418870 7.982090 9.013714 6.215028 4.272968 7.916634 4.855347 3.874107 2.468186 5.089609 2.825559 1.414653 4.863941 6.844874 2.456105 0.000000 6.902017 1.403315 6.289469 8.699093 9.837124 6.530968 4.882682 8.697231 5.196865 4.366859 2.845796 5.656817 2.440499 2.444131 5.584282 6.941749 1.416581 1.415778 0.000000 4.394869 5.900511 7.423378 4.173494 4.800283 6.101599 2.422204 3.771369 4.838052 5.119159 4.659158 3.760864 5.311171 4.179098 1.425402 7.256543 5.523892 4.441535 5.122752 0.000000 2.916915 8.012020 7.273946 4.812669 4.186306 5.381162 2.496973 3.783847 4.583856 5.309850 5.557318 3.067318 6.431547 5.440282 1.424164 6.699449 7.095624 6.210526 6.994973 2.466244 0.000000 4.796044 9.756106 2.456910 12.317372 11.777765 2.466326 6.115051 11.407172 3.832698 4.569850 5.855022 4.836980 6.065709 7.118553 7.347927 1.522270 7.426950 8.321267 8.450106 8.528906 7.649960 0.000000 5.392790 6.815780 8.789631 2.772429 3.651489 7.368638 3.717954 2.491548 6.171830 6.473600 6.018797 4.972569 6.668679 5.404593 2.455086 8.566745 6.765934 5.517330 6.223075 1.401732 2.847301 9.781183 0.000000 4.271714 8.706220 8.663882 3.653330 2.781260 6.783390 3.762345 2.494934 5.973191 6.624277 6.736602 4.468020 7.590149 6.427582 2.444981 8.100226 8.098816 7.017994 7.834839 2.827437 1.405399 9.025399 2.465599 0.000000 5.325942 8.175788 9.326517 2.376488 2.376999 7.645889 4.221815 1.476431 6.635431 7.109771 6.920413 5.240372 7.681047 6.402337 2.807980 8.922581 7.947692 6.714349 7.494891 2.423884 2.436750 9.987172 1.413818 1.412392 0.000000 3.191525 6.120827 2.553750 8.978674 9.018467 2.091032 2.721930 8.320990 1.109037 2.175131 2.646813 2.183692 2.754121 3.848176 4.088719 2.635555 3.975393 4.809561 4.855453 4.909617 4.977535 4.086248 6.266956 6.318920 6.855094 0.000000 3.437432 6.285921 4.053991 8.981122 8.976604 2.928703 3.194763 8.317617 2.207296 1.105374 2.183775 2.716114 3.467026 2.693284 4.328562 3.805311 4.644530 4.102208 4.894578 5.120845 5.099050 4.982370 6.381291 6.362463 6.903382 3.077710 0.000000 4.295269 6.193611 2.575725 10.284997 10.367934 2.551631 4.102468 9.661123 2.148621 1.104083 2.153530 3.468271 2.772515 3.323890 5.456163 2.757574 4.119709 4.517541 4.829440 6.204003 6.338482 4.050090 7.568006 7.678180 8.202914 2.586598 1.785950 0.000000 2.173166 8.661774 3.248460 9.806711 9.193194 1.025949 3.831362 8.851927 2.124438 3.211941 4.576786 2.447284 5.249183 5.550122 4.908904 2.121850 6.600312 6.850953 7.297860 6.200858 5.073419 2.661469 7.363537 6.441940 7.450834 2.881714 3.324440 3.371749 0.000000 5.455113 4.569200 2.979117 10.139494 10.634706 3.961925 4.369795 9.735446 3.084135 2.733073 2.179970 4.304103 1.097313 3.432481 5.664936 3.879127 2.171221 3.922598 3.434994 6.002545 6.856095 5.338119 7.382669 8.091233 8.308310 2.436745 3.798832 2.644395 4.939811 0.000000 4.832138 4.643953 5.924939 7.709385 8.248811 5.088968 3.375225 7.353721 3.887018 2.790003 2.179207 3.892580 3.437252 1.096914 4.013376 5.972527 3.921521 2.171716 3.434316 4.100839 5.100063 7.304957 5.216520 6.031244 6.070416 4.339127 2.455909 3.616430 5.503400 4.343198 0.000000 3.222069 5.058320 4.953974 6.699540 7.043016 3.917074 1.027798 6.177675 2.502431 2.746337 2.393935 2.051776 3.068034 2.587611 2.080143 4.921011 3.745883 3.366525 3.869506 2.533929 3.385497 6.312656 3.933133 4.525073 4.728295 2.517335 3.088959 3.774505 4.307716 3.618971 2.870353 0.000000 7.337720 2.590259 5.446537 10.084622 11.091930 6.366363 5.597964 9.999452 5.248885 4.733110 3.465552 6.082401 2.187186 3.918301 6.549194 6.388903 1.093834 3.438062 2.167587 6.319606 7.928598 7.843657 7.520233 8.914029 8.727094 4.546511 5.613365 4.866174 7.285463 2.522848 5.015006 4.612080 0.000000 6.879069 2.749885 7.465418 7.653262 8.839505 7.110516 4.861444 7.711749 5.748606 4.753833 3.458802 5.792253 3.923283 2.181931 5.191352 7.825860 3.453548 1.097802 2.188379 4.564786 6.471910 9.280093 5.424219 7.101598 6.642229 5.788412 4.791771 5.441195 7.666023 5.020207 2.498428 4.054073 4.345501 0.000000 4.894826 4.817879 7.179471 4.833629 5.772913 6.165817 2.629214 4.655420 4.781773 4.854908 4.094481 4.015462 4.587176 3.531844 2.186914 7.197805 4.600343 3.542946 4.109380 1.096644 3.457856 8.574063 2.166577 3.924054 3.421244 4.710481 4.991481 5.895298 6.439151 5.369805 3.673073 2.287330 5.372312 3.694634 0.000000 2.202493 8.662180 6.901792 5.785781 4.853787 4.835339 2.744111 4.670259 4.313247 5.200339 5.738119 2.780624 6.650683 5.818180 2.178402 6.168517 7.492780 6.765930 7.543172 3.450921 1.090707 6.955485 3.937892 2.177942 3.433114 4.831430 4.947975 6.139532 4.357863 6.940880 5.448004 3.754700 8.324533 7.125071 4.353452 0.000000 4.403426 10.331394 3.369645 12.069317 11.339950 2.579028 6.090698 11.080326 4.038404 4.893991 6.285924 4.729742 6.685089 7.442111 7.199454 2.205319 8.069827 8.718455 8.988961 8.479750 7.300662 1.103215 9.651314 8.633935 9.704808 4.478961 5.112659 4.545803 2.325806 6.070963 7.487016 6.458541 8.575909 9.615288 8.662377 6.492941 0.000000 5.594434 10.053911 2.790589 13.112318 12.613157 3.175618 6.840168 12.221609 4.465906 4.871898 6.161848 5.584384 6.379743 7.409417 8.113089 2.154794 7.733757 8.614780 8.751389 9.259380 8.465140 1.103938 10.540000 9.850250 10.790460 4.779119 5.215627 4.152519 3.427746 5.650554 7.575916 6.962113 8.143919 9.564046 9.246400 7.785230 1.795279 0.000000 5.439593 10.183476 2.753262 12.817406 12.281911 3.211072 6.685509 11.915738 4.473447 5.351602 6.505924 5.463412 6.516056 7.830129 7.901242 2.152208 7.811632 8.950606 8.937322 9.054577 8.203298 1.103385 10.297302 9.557836 10.508252 4.488892 5.891521 4.841339 3.437584 5.671635 8.116408 6.859917 8.097803 9.951294 9.082887 7.518924 1.797108 1.775880 0.000000 6.434848 6.662983 9.557409 2.426945 3.973626 8.283634 4.604877 2.689682 7.016775 7.198093 6.553147 5.923962 7.098801 5.804616 3.456540 9.434208 6.984202 5.654959 6.287294 2.184157 3.939681 10.705327 1.092749 3.446185 2.170505 7.032616 7.139609 8.278920 8.348178 7.882896 5.679682 4.640277 7.676968 5.410101 2.521222 5.030355 10.632553 11.443447 11.206936 0.000000 4.732434 9.796249 9.356056 3.976875 2.436809 7.355644 4.669692 2.692494 6.710340 7.437202 7.684906 5.171948 8.573704 7.414885 3.445357 8.682715 9.144193 8.065089 8.908359 3.920213 2.180620 9.470164 3.445411 1.093153 2.167456 7.116152 7.112101 8.457538 6.882991 9.024411 6.955373 5.508841 9.960411 8.136018 5.016856 2.530924 8.967555 10.310166 9.992769 4.331193 0.000000 8.552484 0.989506 8.273708 8.754737 10.267933 8.461057 6.371023 9.035400 7.087071 6.238086 4.729853 7.347414 4.424155 3.952047 6.742925 8.925760 3.245825 2.550405 1.989390 5.915287 8.124271 10.434430 6.689188 8.701749 8.063801 6.769104 6.609909 6.738850 9.176197 5.381298 4.673096 5.410090 3.563777 2.399657 4.847394 8.843446 10.950077 10.725115 10.923616 6.427143 9.784759 0.000000 C17H17N3O5 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 0 326.1989999999998 AuxInfo=1/0/N:22,13,14,20,21,23,24,17,18,10,16,11,15,25,19,9,12,6,7,8,3,2,1,4,5/E:(2,3)(4,5)(6,7)(8,9)(24,25)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.3,21.1,23.1,24.1,25.1/rA:42O1OO1O1O1NNNCCC3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s4s5;s6;s9;s10;s1s7s9;s11;s11;s7;s3s6;s13;s14;s2s17s18;s15;s15;s16;s20;s21;s8s23s24;s9;s10;s10;s6;s13;s14;s7;s17;s18;s20;s21;s22;s22;s22;s23;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2600208 0.1161174 0.0831862 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= 17020 NPrTT= 88147 LenC2= 13813 LenP2D= 42850. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 4.62D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 269 269 269 269 269 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1196.25489872449 -1196.32253267507 -0.067633950578 -1190.07157397311 6.250958701962 -1196.41100268323 -6.339428710118 -1194.46639432455 1.944608358678 -1196.78508187025 -2.318687545695 -1196.81732117134 -0.032239301094 -1196.84435003700 -0.027028865664 -1196.85449397284 -0.010143935836 -1196.85891180683 -0.004417833993 -1196.85910029662 -0.000188489783 -1196.85912183951 -0.000021542894 -1196.85922373324 -0.000101893731 -1196.85922057400 0.000003159238 -1196.85922446392 -0.000003889917 -1196.85922441647 0.000000047452 -1196.85922445266 -0.000000036197 -1196.85922453679 -0.000000084130 -1196.85922453813 -0.000000001340 -1196.85922453821 -0.000000000075 -1196.85922453827 -0.000000000057 -1196.85922454 21 1.191309369302e+03 -6.904309032270e+03 2.461020289175e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=830769583. IVT= 264478 IEndB= 264478 NGot= 939524096 MDV= 120328934 LenX= 120328934 LenY= 120247837 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= 40470 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= 939523388 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=830517652. 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.75D-14 1.00D-09 XBig12= 9.05D+02 1.70D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.75D-14 1.00D-09 XBig12= 8.94D+02 8.79D+00. 126 vectors produced by pass 2 Test12= 1.75D-14 1.00D-09 XBig12= 1.39D+00 1.29D-01. 126 vectors produced by pass 3 Test12= 1.75D-14 1.00D-09 XBig12= 1.44D-03 4.45D-03. 105 vectors produced by pass 4 Test12= 1.75D-14 1.00D-09 XBig12= 2.47D-07 4.35D-05. 19 vectors produced by pass 5 Test12= 1.75D-14 1.00D-09 XBig12= 3.21D-11 7.65D-07. 2 vectors produced by pass 6 Test12= 1.75D-14 1.00D-09 XBig12= 8.29D-15 8.55D-09. InvSVY: IOpt=1 It= 1 EMax= 9.01D-15 Solved reduced A of dimension 630 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 242.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 332.223 -26.658 265.552 -17.067 -20.399 128.647 596.234 -52.456 579.110 -54.070 -81.122 244.032 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4783.400S 2017-07-30T10:56:40.000+02:00 -18.81256 -18.79809 -18.79789 -18.77970 -18.73992 -14.20952 -14.07723 -14.03777 -10.04262 -10.01171 -9.99516 -9.99111 -9.97790 -9.97635 -9.94734 -9.94587 -9.94433 -9.93583 -9.93502 -9.93380 -9.93347 -9.92703 -9.92621 -9.92494 -9.90956 -1.10669 -0.99309 -0.99081 -0.95390 -0.95118 -0.90238 -0.85912 -0.82073 -0.80241 -0.75477 -0.73503 -0.71708 -0.70299 -0.69966 -0.67371 -0.65371 -0.61829 -0.60491 -0.58646 -0.57347 -0.55685 -0.54574 -0.54311 -0.52592 -0.51419 -0.49489 -0.47671 -0.46719 -0.46332 -0.45446 -0.45275 -0.43439 -0.42900 -0.42754 -0.42388 -0.41919 -0.41246 -0.40911 -0.40678 -0.39938 -0.39295 -0.38476 -0.38250 -0.37713 -0.36873 -0.36106 -0.35247 -0.34981 -0.34115 -0.34053 -0.33477 -0.31506 -0.31165 -0.30975 -0.30314 -0.26961 -0.26140 -0.25644 -0.25316 -0.24680 -0.23915 -0.23675 -0.23019 -0.21572 -0.21110 -0.13812 -0.07868 -0.07276 -0.06456 -0.05236 -0.03275 -0.02655 0.01427 0.03819 0.05111 0.06006 0.06715 0.06933 0.07537 0.08059 0.08439 0.09873 0.10430 0.10993 0.11661 0.12345 0.12888 0.13127 0.13845 0.13908 0.14403 0.14624 0.15065 0.15696 0.15800 0.16196 0.16701 0.17265 0.17853 0.18756 0.19445 0.19888 0.20915 0.21047 0.22519 0.23110 0.23869 0.24343 0.24838 0.25733 0.26103 0.27059 0.27249 0.27411 0.28178 0.28623 0.28840 0.29824 0.30100 0.30724 0.31164 0.31390 0.32073 0.32358 0.32756 0.33197 0.33482 0.34114 0.34702 0.35300 0.35528 0.35668 0.36352 0.36847 0.37396 0.38183 0.38218 0.38559 0.39538 0.40149 0.40239 0.40757 0.41636 0.42395 0.42989 0.44152 0.44713 0.45634 0.45719 0.46791 0.47307 0.47454 0.49268 0.49923 0.50448 0.51813 0.52842 0.53153 0.53900 0.54713 0.56136 0.57273 0.58356 0.58776 0.59625 0.60300 0.61033 0.61385 0.62840 0.63597 0.64877 0.65357 0.66920 0.67450 0.67679 0.68606 0.69444 0.69796 0.70806 0.71817 0.73734 0.75083 0.75806 0.78858 0.79437 0.81309 0.81939 0.82996 0.83898 0.85398 0.85626 0.88236 0.88865 0.89199 0.89696 0.90277 0.92070 0.94346 0.95627 0.96467 0.97981 0.98117 1.00442 1.01701 1.02119 1.02634 1.03687 1.05166 1.05779 1.06825 1.09651 1.10827 1.12255 1.14998 1.17020 1.18283 1.19879 1.23925 1.25767 1.28154 1.28203 1.32958 1.34674 1.35934 1.37844 1.43345 1.45183 1.46931 1.51163 1.54330 1.67281 1.67678 1.70758 1.74850 22.25097 22.28446 22.39377 22.42808 22.50615 22.52084 22.54087 22.55526 22.58930 22.59611 22.60443 22.63511 22.66534 22.68492 22.68866 22.74146 22.75685 31.34487 31.48117 31.49163 41.45010 41.50061 41.51666 41.54748 41.55798 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 O O O O O N N N 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 H H H -0.257752 -0.425633 -0.289289 -0.216313 -0.211413 -0.406259 -0.434952 0.020901 -0.178310 -0.603627 0.446062 0.133019 -0.364545 -0.412175 0.506765 0.249006 -0.346959 -0.393475 0.276449 -0.419831 -0.315341 -0.775884 -0.348800 -0.363675 0.393048 0.293186 0.230110 0.281112 0.347654 0.282493 0.247729 0.346951 0.259069 0.229242 0.244612 0.315871 0.220601 0.252695 0.254411 0.287575 0.287802 0.357872 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 O O O O O N N N C C C C C C C C C C C C C C C C C -0.257752 -0.067761 -0.289289 -0.216313 -0.211413 -0.058605 -0.088001 0.020901 0.114876 -0.092405 0.446062 0.133019 -0.082052 -0.164446 0.506765 0.249006 -0.087890 -0.164232 0.276449 -0.175219 0.000529 -0.048176 -0.061225 -0.075873 0.393048 0.00000 1.60189748e+00 5.03727161e-01 7.99330585e-01 3.32223468e+02 -2.66579923e+01 2.65552059e+02 -1.70667554e+01 -2.03991769e+01 1.28646549e+02 -6.5554 -4.5129 -0.0007 -0.0006 0.0005 0.9942 15.0765 22.8375 26.8916 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 14.7732 22.7433 26.8381 43.7517 54.5654 60.1321 69.7920 74.2951 79.0441 94.3103 102.4292 122.4804 145.2581 174.9515 194.0058 208.2364 253.4021 291.9633 305.3108 318.5235 333.2615 348.4582 366.3105 390.4620 398.8765 408.9607 414.3980 417.2909 460.4256 503.3502 507.2804 509.5579 530.9035 592.0271 616.5013 622.1766 634.3317 642.4372 651.2848 668.1847 668.7599 689.2767 716.3338 723.4797 741.8505 768.4421 774.1503 809.0406 829.9070 832.8238 843.5037 848.4493 880.7719 883.3455 929.0350 941.6347 974.5183 981.3861 983.2197 995.2933 1000.3866 1004.3782 1009.6741 1011.4844 1044.3785 1095.7550 1097.0516 1118.6233 1140.6724 1142.3775 1157.8140 1178.8707 1180.6491 1187.8165 1213.0056 1224.6203 1238.6147 1251.5980 1273.4153 1286.5364 1300.1179 1308.1393 1327.0090 1349.5999 1360.1471 1389.2668 1390.7512 1396.6474 1426.6650 1428.1691 1450.4728 1454.7383 1462.6491 1478.2843 1487.6918 1503.9256 1527.9896 1588.0416 1590.6635 1599.1701 1613.5051 1622.2254 1627.6968 2983.1612 2998.6739 3009.6425 3072.0454 3097.2313 3104.6479 3112.6234 3125.2136 3131.3224 3136.2600 3172.7503 3178.7226 3185.8720 3203.0010 3441.1325 3491.7542 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