Gaussian 09 GINC-KIMIK2021 CBGUSER 000042999 EM64L-G09RevD.01 12-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 252.18339999999984 0 1 AuxInfo=1/0/N:20,18,19,14,17,15,16,11,12,7,10,6,8,9,5,13,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:34OO1NNC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s5;s3;s1s6;s4s5;s7;s6;s8;s1s2s9;s11;s10;s10;s12s14;s15;s16;s18s19;s7;s7;s3;s11;s12;s14;s15;s16;s17;s4;s4;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5364.inp" -scrdir="/scratch/" chk=000042999.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 000042999 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 16 16 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 15.9949146 15.9949146 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 0 0 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 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 1 1 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 9 10 10 11 11 12 12 14 14 15 15 16 16 17 18 18 19 19 20 8 13 13 5 7 23 9 30 31 6 9 8 11 10 21 22 12 13 15 16 14 24 17 25 17 26 18 27 19 28 29 20 32 20 33 34 1.4039 1.3833 1.2277 1.3722 1.4356 1.0125 1.3706 1.0087 1.0148 1.4786 1.3511 1.3934 1.4048 1.5057 1.0975 1.0945 1.3978 1.488 1.388 1.3879 1.4011 1.0861 1.3891 1.0861 1.3916 1.0865 1.395 1.0864 1.3948 1.0864 1.0856 1.3947 1.0861 1.3949 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 5 5 7 9 9 30 3 3 6 5 5 8 3 3 3 10 10 21 1 1 6 4 4 5 7 7 15 6 6 14 8 8 17 1 1 2 11 11 17 10 10 18 10 10 19 12 12 14 15 15 20 16 16 20 18 18 19 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 13 7 23 23 30 31 31 6 9 9 8 11 11 10 21 22 21 22 22 6 12 12 5 13 13 15 16 16 14 24 24 17 25 25 2 9 9 17 26 26 18 27 27 19 28 28 14 29 29 20 32 32 20 33 33 19 34 34 121.8218 123.1232 118.6161 118.0067 118.9251 117.1097 115.2153 118.1852 122.4872 119.3276 118.7344 124.4404 116.8251 111.8745 112.4905 110.9115 107.1269 105.0002 109.0892 121.1705 116.1026 122.7269 124.473 113.9527 121.5742 119.4904 119.504 121.0056 121.2049 121.9411 116.8525 119.3631 120.6745 119.9624 120.7874 117.3709 121.8416 120.3722 119.7411 119.8867 119.4934 121.1032 119.4033 119.4997 121.1979 119.3021 119.5078 120.2804 120.2118 119.9961 120.0038 120.0001 119.9973 120.0075 119.9952 120.0079 120.0 119.9921 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 8 8 7 7 23 23 5 5 5 23 23 23 30 30 31 31 3 3 9 9 3 3 6 6 5 5 11 11 5 5 8 8 3 3 21 21 22 22 1 1 6 6 4 4 5 5 7 7 16 16 7 7 15 15 6 6 24 24 8 8 25 25 11 11 26 26 10 10 27 27 10 10 28 28 15 15 32 32 16 16 33 33 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 8 8 13 13 5 5 5 5 7 7 7 7 7 7 9 9 9 9 6 6 6 6 9 9 9 9 8 8 8 8 11 11 11 11 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 6 12 2 9 6 9 6 9 10 21 22 10 21 22 5 13 5 13 8 11 8 11 4 13 4 13 1 12 1 12 14 24 14 24 15 16 15 16 15 16 17 25 17 25 1 2 1 2 18 27 18 27 19 28 19 28 17 26 17 26 14 29 14 29 12 29 12 29 20 32 20 32 20 33 20 33 19 34 19 34 18 34 18 34 0.1372 -179.8033 179.804 -0.2536 -159.9965 19.9453 14.0927 -165.9655 161.4761 40.8337 -81.6537 -12.647 -133.2894 104.2232 42.6233 -137.4388 -171.3074 8.6306 179.7577 -0.2871 -0.1859 179.7693 0.0577 -179.8758 179.9988 0.0654 0.089 -179.9745 -179.8696 0.0669 179.9792 0.4373 -0.0649 -179.6067 -90.0225 89.9944 33.692 -146.2912 149.5955 -30.3877 179.9094 -0.0679 -0.0301 179.9926 -179.7887 0.1531 0.1512 -179.907 -179.9798 0.1768 0.0031 -179.8403 179.9839 -0.2135 0.001 179.8036 0.0272 -179.8814 179.5914 -0.3172 -0.0112 179.99 179.9664 -0.0324 0.0123 -179.9889 179.9207 -0.0805 -0.002 -179.9562 179.8441 -0.1101 -0.0062 179.9412 -179.8125 0.1348 -0.0031 -179.9689 179.9511 -0.0147 0.0072 179.973 -179.9401 0.0256 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 188 204 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 34 34 34 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= 11026 NPrTT= 57078 LenC2= 9622 LenP2D= 31228. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 6.00D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00132 0.00257 0.00595 0.01165 0.01380 0.01545 0.01654 0.01712 0.01851 0.02034 0.02049 0.02082 0.02107 0.02137 0.02155 0.02156 0.02159 0.02163 0.02171 0.02180 0.02185 0.02195 0.02209 0.02212 0.02227 0.02295 0.02345 0.03192 0.05453 0.05614 0.06661 0.09854 0.13626 0.14235 0.15498 0.15745 0.15941 0.15977 0.15999 0.16001 0.16003 0.16006 0.16033 0.16070 0.16118 0.20449 0.21972 0.21990 0.22048 0.22684 0.22972 0.23405 0.23806 0.24449 0.24741 0.24955 0.25045 0.25558 0.26552 0.29096 0.32007 0.33169 0.34362 0.34459 0.35221 0.35236 0.35253 0.35265 0.35270 0.35273 0.35319 0.35382 0.35672 0.36958 0.39416 0.40823 0.41602 0.42396 0.42936 0.43904 0.44356 0.45035 0.45431 0.45780 0.46040 0.46405 0.46460 0.46775 0.46988 0.47107 0.47529 0.48743 0.51232 0.53149 0.62748 0.87243 RFO step: Lambda=-1.59779118D-08. 1 2 0.00050367 0.00000017 0.00000080 0.00000079 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 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 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 2.65544 2.69460 2.37426 2.67119 2.82591 1.93396 2.63527 1.92482 1.92963 2.75925 2.65068 2.69653 2.69667 2.88442 2.08543 2.09187 2.66082 2.76855 2.68408 2.67865 2.65682 2.07112 2.66200 2.06716 2.68288 2.06911 2.66656 2.07279 2.67346 2.07421 2.06876 2.67608 2.07051 2.67026 2.07080 2.07057 2.11854 2.12104 2.01000 1.97404 2.07092 2.02819 2.08285 2.11754 2.08684 2.07726 2.07404 2.16674 2.04240 1.96659 1.87585 1.90049 1.93085 1.90922 1.87844 2.11765 2.02893 2.13636 2.15428 1.99794 2.13090 2.10853 2.10111 2.07342 2.11386 2.09188 2.07709 2.08094 2.07226 2.12997 2.06708 2.04519 2.17026 2.10048 2.08946 2.09319 2.10443 2.08741 2.09135 2.10760 2.08585 2.08972 2.09179 2.09197 2.09936 2.09813 2.09079 2.09426 2.09445 2.09301 2.09572 2.08834 2.09711 2.09773 0.05600 -3.10897 3.10347 -0.00108 -2.14913 1.05290 0.34369 -2.73746 1.66613 -0.46551 -2.49556 -0.83876 -2.97040 1.28273 0.40141 -2.72754 3.07242 -0.05653 -3.08782 0.05899 -0.00634 3.14047 0.01645 -3.13873 -3.06611 0.06190 -0.05229 3.11413 3.08446 -0.03230 -3.11463 0.05599 0.03209 -3.08047 -1.21061 1.91349 0.88970 -2.26938 2.95604 -0.20304 -3.10843 0.02601 0.00951 -3.13924 3.07053 -0.03161 -0.05861 3.12244 3.12227 -0.01646 -0.00211 -3.14084 -3.12332 0.02456 0.00113 -3.13418 -0.00972 -3.14015 3.10309 -0.02734 0.01441 -3.14005 -3.11978 0.00894 -0.01434 3.14017 3.11607 -0.01260 0.00178 3.13826 3.14050 -0.00620 0.00018 -3.13758 3.13547 -0.00229 -0.00044 3.13760 -3.13691 0.00113 -0.00053 -3.13857 3.13723 -0.00081 -0.00001 0.00004 -0.00003 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00008 -0.00004 -0.00006 -0.00009 -0.00001 -0.00004 -0.00005 -0.00005 0.00006 0.00001 -0.00004 0.00002 0.00003 -0.00001 0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00004 0.00017 0.00009 0.00005 0.00017 0.00014 0.00018 -0.00003 0.00008 -0.00005 0.00002 -0.00001 -0.00001 -0.00002 0.00002 0.00009 -0.00005 -0.00004 0.00002 0.00003 -0.00004 0.00000 0.00006 -0.00010 0.00003 0.00000 -0.00002 0.00002 0.00001 0.00006 -0.00007 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00004 -0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00041 0.00031 -0.00031 -0.00038 -0.00014 -0.00022 0.00040 0.00032 0.00050 0.00056 0.00049 -0.00005 0.00002 -0.00006 -0.00082 -0.00064 0.00029 0.00047 -0.00004 -0.00002 0.00005 0.00007 0.00025 0.00005 0.00016 -0.00003 -0.00024 -0.00013 -0.00026 -0.00014 0.00009 0.00016 0.00010 0.00017 0.00060 0.00061 0.00057 0.00058 0.00053 0.00054 0.00018 0.00015 0.00007 0.00005 0.00001 -0.00006 0.00019 0.00012 -0.00001 -0.00004 -0.00002 -0.00005 0.00002 0.00000 0.00003 0.00001 0.00001 0.00003 -0.00006 -0.00004 0.00005 0.00004 0.00007 0.00006 -0.00008 -0.00008 -0.00011 -0.00010 -0.00002 0.00000 0.00001 0.00002 0.00000 -0.00004 0.00002 -0.00002 0.00005 0.00005 0.00003 0.00003 -0.00004 -0.00004 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00005 -0.00001 -0.00006 -0.00002 0.00000 -0.00004 -0.00001 0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00008 0.00003 0.00012 0.00012 0.00004 0.00006 -0.00004 0.00001 0.00003 0.00002 -0.00002 0.00000 0.00004 0.00003 -0.00002 -0.00005 0.00000 0.00001 -0.00003 0.00003 0.00001 0.00005 -0.00001 -0.00004 -0.00001 0.00001 0.00000 -0.00001 -0.00006 0.00007 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 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0.00001 0.00000 0.00000 -0.00003 0.00025 0.00012 0.00017 0.00029 0.00018 0.00024 -0.00007 0.00009 -0.00002 0.00004 -0.00003 -0.00001 0.00002 0.00004 0.00007 -0.00011 -0.00005 0.00002 0.00000 -0.00001 0.00001 0.00011 -0.00010 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00026 0.00024 -0.00017 -0.00020 -0.00011 -0.00021 0.00083 0.00073 0.00039 0.00048 0.00040 -0.00051 -0.00042 -0.00051 -0.00121 -0.00096 0.00039 0.00063 -0.00002 -0.00016 0.00008 -0.00006 0.00032 0.00006 0.00023 -0.00003 -0.00020 -0.00018 -0.00007 -0.00004 0.00015 0.00019 0.00001 0.00005 0.00058 0.00060 0.00058 0.00060 0.00051 0.00053 0.00006 0.00007 0.00004 0.00005 -0.00015 -0.00018 0.00009 0.00006 0.00004 0.00002 0.00002 0.00000 -0.00005 -0.00002 -0.00003 0.00000 0.00003 0.00004 -0.00001 0.00000 0.00000 0.00006 -0.00001 0.00005 -0.00003 -0.00009 -0.00005 -0.00011 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00001 -0.00002 -0.00002 -0.00002 0.00002 -0.00001 0.00004 0.00002 -0.00003 0.00002 -0.00003 2.65544 2.69469 2.37422 2.67114 2.82576 1.93394 2.63517 1.92475 1.92959 2.75927 2.65068 2.69651 2.69668 2.88448 2.08544 2.09187 2.66083 2.76860 2.68406 2.67865 2.65682 2.07112 2.66199 2.06717 2.68289 2.06911 2.66658 2.07279 2.67346 2.07421 2.06876 2.67607 2.07052 2.67027 2.07080 2.07057 2.11851 2.12129 2.01012 1.97421 2.07121 2.02837 2.08309 2.11747 2.08693 2.07724 2.07408 2.16671 2.04239 1.96661 1.87589 1.90056 1.93075 1.90917 1.87846 2.11765 2.02892 2.13637 2.15439 1.99783 2.13089 2.10852 2.10110 2.07344 2.11386 2.09188 2.07709 2.08094 2.07224 2.12998 2.06707 2.04520 2.17027 2.10049 2.08946 2.09319 2.10442 2.08742 2.09135 2.10759 2.08587 2.08971 2.09177 2.09199 2.09935 2.09813 2.09078 2.09426 2.09444 2.09302 2.09572 2.08834 2.09710 2.09773 0.05627 -3.10873 3.10330 -0.00128 -2.14925 1.05268 0.34452 -2.73674 1.66652 -0.46502 -2.49517 -0.83927 -2.97082 1.28222 0.40021 -2.72850 3.07281 -0.05590 -3.08784 0.05883 -0.00626 3.14041 0.01677 -3.13867 -3.06588 0.06187 -0.05249 3.11396 3.08439 -0.03235 -3.11448 0.05618 0.03210 -3.08042 -1.21003 1.91410 0.89027 -2.26879 2.95656 -0.20250 -3.10837 0.02607 0.00955 -3.13919 3.07038 -0.03179 -0.05852 3.12249 3.12231 -0.01644 -0.00209 -3.14083 -3.12337 0.02454 0.00110 -3.13418 -0.00969 -3.14011 3.10308 -0.02734 0.01441 -3.13999 -3.11979 0.00900 -0.01437 3.14008 3.11602 -0.01271 0.00179 3.13825 3.14053 -0.00619 0.00018 -3.13758 3.13545 -0.00231 -0.00047 3.13762 -3.13692 0.00117 -0.00051 -3.13860 3.13724 -0.00084 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000007 0.001948 0.000504 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.737712e-08 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 1 1 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 9 10 10 11 11 12 12 14 14 15 15 16 16 17 18 18 19 19 20 8 13 13 5 7 23 9 30 31 6 9 8 11 10 21 22 12 13 15 16 14 24 17 25 17 26 18 27 19 28 29 20 32 20 33 34 1.4052 1.4259 1.2564 1.4135 1.4954 1.0234 1.3945 1.0186 1.0211 1.4601 1.4027 1.4269 1.427 1.5264 1.1036 1.107 1.408 1.4651 1.4204 1.4175 1.4059 1.096 1.4087 1.0939 1.4197 1.0949 1.4111 1.0969 1.4147 1.0976 1.0947 1.4161 1.0957 1.413 1.0958 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 5 5 7 9 9 30 3 3 6 5 5 8 3 3 3 10 10 21 1 1 6 4 4 5 7 7 15 6 6 14 8 8 17 1 1 2 11 11 17 10 10 18 10 10 19 12 12 14 15 15 20 16 16 20 18 18 19 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 13 7 23 23 30 31 31 6 9 9 8 11 11 10 21 22 21 22 22 6 12 12 5 13 13 15 16 16 14 24 24 17 25 25 2 9 9 17 26 26 18 27 27 19 28 28 14 29 29 20 32 32 20 33 33 19 34 34 121.3833 121.5268 115.1645 113.1041 118.6549 116.207 119.3386 121.3259 119.5671 119.0181 118.8338 124.1448 117.0207 112.6772 107.478 108.8902 110.6298 109.3901 107.6266 121.3322 116.2492 122.4043 123.4311 114.4734 122.0914 120.8096 120.3846 118.7984 121.1153 119.8556 119.0086 119.2289 118.7316 122.0382 118.435 117.1809 124.3468 120.3486 119.7172 119.9311 120.5749 119.5996 119.8253 120.7564 119.5107 119.7319 119.8506 119.861 120.2843 120.214 119.7933 119.992 120.003 119.9205 120.0761 119.6532 120.1553 120.1912 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 8 8 7 7 23 23 5 5 5 23 23 23 30 30 31 31 3 3 9 9 3 3 6 6 5 5 11 11 5 5 8 8 3 3 21 21 22 22 1 1 6 6 4 4 5 5 7 7 16 16 7 7 15 15 6 6 24 24 8 8 25 25 11 11 26 26 10 10 27 27 10 10 28 28 15 15 32 32 16 16 33 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 8 8 13 13 5 5 5 5 7 7 7 7 7 7 9 9 9 9 6 6 6 6 9 9 9 9 8 8 8 8 11 11 11 11 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 6 12 2 9 6 9 6 9 10 21 22 10 21 22 5 13 5 13 8 11 8 11 4 13 4 13 1 12 1 12 14 24 14 24 15 16 15 16 15 16 17 25 17 25 1 2 1 2 18 27 18 27 19 28 19 28 17 26 17 26 14 29 14 29 12 29 12 29 20 32 20 32 20 33 20 33 19 34 19 34 18 34 18 3.2087 -178.1306 177.8158 -0.0619 -123.1363 60.3266 19.692 -156.8451 95.4624 -26.6715 -142.9853 -48.0572 -170.1911 73.4951 22.9992 -156.2765 176.0366 -3.2391 -176.919 3.3798 -0.3633 179.9354 0.9423 -179.8358 -175.675 3.5468 -2.9961 178.4266 176.7263 -1.8509 -178.455 3.208 1.8388 -176.4982 -69.3629 109.6351 50.9758 -130.0262 169.3689 -11.6331 -178.1 1.49 0.545 -179.865 175.9285 -1.811 -3.358 178.9025 178.8928 -0.943 -0.1209 -179.9566 -178.9532 1.407 0.0648 -179.575 -0.5568 -179.9174 177.794 -1.5665 0.8254 -179.9117 -178.7505 0.5125 -0.8216 179.9186 178.5376 -0.7222 0.1023 179.8091 179.9376 -0.3555 0.0103 -179.7704 179.6492 -0.1314 -0.0255 179.7711 -179.7317 0.0648 -0.0304 -179.8269 179.7498 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 252.18339999999984 AuxInfo=1/0/N:20,18,19,14,17,15,16,11,12,7,10,6,8,9,5,13,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:34OO1NNC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s5;s3;s1s6;s4s5;s7;s6;s8;s1s2s9;s11;s10;s10;s12s14;s15;s16;s18s19;s7;s7;s3;s11;s12;s14;s15;s16;s17;s4;s4;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.271395 0.000000 4.203855 4.762142 0.000000 3.652359 2.700253 2.864048 0.000000 2.832481 3.591248 1.372242 2.408355 0.000000 2.436689 4.082123 2.446607 3.738975 1.478576 0.000000 5.157097 5.152631 1.435566 2.699560 2.469173 3.773597 0.000000 1.403856 3.553073 3.705749 4.176025 2.471604 1.393434 4.919219 0.000000 2.453645 2.376725 2.387511 1.370551 1.351110 2.443084 2.911439 2.810592 0.000000 6.501826 6.643884 2.436939 4.178917 3.723070 4.792090 1.505707 6.070864 4.380187 0.000000 3.689268 5.483127 2.921662 4.953558 2.551304 1.404821 4.312814 2.383678 3.751351 4.952179 0.000000 2.377311 4.648372 4.894828 5.569764 3.780548 2.449848 6.185947 1.397850 4.207077 7.218445 2.784198 0.000000 1.383314 1.227667 3.755394 2.397595 2.478911 2.854521 4.389170 2.435629 1.488001 5.845339 4.256192 3.668943 0.000000 4.162132 6.256021 4.322063 6.175923 3.827351 2.444638 5.708887 2.759925 4.886441 6.296753 1.401124 2.402134 5.068497 0.000000 7.041091 7.292218 3.264172 4.996386 4.411249 5.295481 2.500229 6.542578 5.108251 1.387955 5.317418 7.592920 6.481316 6.555797 0.000000 7.423838 7.548801 3.264037 5.010942 4.606817 5.631822 2.500319 6.950282 5.282984 1.387857 5.662445 8.064446 6.765148 6.974228 2.416011 0.000000 3.657752 5.911406 5.140325 6.435617 4.309618 2.832572 6.515709 2.405769 5.071889 7.312234 2.423091 1.389074 4.837093 1.391592 7.595741 8.071795 0.000000 8.370008 8.684903 4.494617 6.351676 5.710246 6.486921 3.782133 7.777337 6.478410 2.403933 6.302331 8.742508 7.859295 7.448126 1.394995 2.789769 8.594023 0.000000 8.694271 8.901267 4.494357 6.362986 5.862471 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AuxInfo=1/0/N:20,18,19,14,17,15,16,11,12,7,10,6,8,9,5,13,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:34OO1NNC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s5;s3;s1s6;s4s5;s7;s6;s8;s1s2s9;s11;s10;s10;s12s14;s15;s16;s18s19;s7;s7;s3;s11;s12;s14;s15;s16;s17;s4;s4;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.306061 0.000000 4.276785 4.841471 0.000000 3.700007 2.761620 2.869285 0.000000 2.863644 3.670758 1.413535 2.463235 0.000000 2.469026 4.145785 2.505230 3.773374 1.460131 0.000000 5.225183 5.410505 1.495406 3.115564 2.538687 3.694372 0.000000 1.405197 3.592183 3.787861 4.218168 2.485519 1.426945 4.899534 0.000000 2.467429 2.408728 2.433581 1.394523 1.402677 2.467081 3.148308 2.828832 0.000000 5.936459 6.450544 2.515167 4.475203 3.424581 4.151116 1.526369 5.390441 4.269640 0.000000 3.738561 5.568035 2.996946 5.008066 2.550960 1.427018 4.133904 2.433673 3.801207 4.193240 0.000000 2.389000 4.693683 4.985913 5.621493 3.796912 2.484387 6.120773 1.408043 4.235179 6.411724 2.831294 0.000000 1.425923 1.256402 3.793415 2.404959 2.509463 2.890577 4.536426 2.468751 1.465054 5.500404 4.314500 3.718232 0.000000 4.206298 6.335660 4.400875 6.231472 3.828376 2.467096 5.514507 2.802922 4.932195 5.429118 1.405929 2.447613 5.130904 0.000000 5.575094 6.333626 3.196351 4.903420 3.591649 3.949047 2.562820 4.986756 4.418143 1.420356 3.943960 5.847406 5.366599 4.973390 0.000000 7.286436 7.812238 3.533358 5.659826 4.661920 5.328865 2.554947 6.645560 5.570291 1.417480 5.116195 7.587927 6.861734 6.276006 2.442624 0.000000 3.685182 5.974512 5.230891 6.492515 4.319262 2.860711 6.378364 2.429811 5.110630 6.429704 2.451379 1.408667 4.895812 1.419718 5.844657 7.429764 0.000000 6.676026 7.599206 4.486153 6.308909 4.890672 5.000176 3.860728 5.969816 5.778337 2.459175 4.696662 6.604968 6.628261 5.466164 1.411085 2.821098 6.386193 0.000000 8.164561 8.874090 4.736796 6.917726 5.727816 6.153279 3.859849 7.416614 6.705366 2.462061 5.721038 8.190616 7.892651 6.677412 2.825333 1.414732 7.867192 2.445830 0.000000 7.901565 8.783858 5.127499 7.196324 5.825344 6.016094 4.372440 7.125531 6.795854 2.846205 5.540090 7.754655 7.794958 6.312564 2.451067 2.448959 7.395991 1.416118 1.413039 0.000000 4.911189 4.733786 2.108404 2.484321 2.622473 3.894811 1.103560 4.867137 2.745399 2.175913 4.628503 6.169159 4.032281 5.973298 2.819921 3.333843 6.640275 4.175082 4.542316 4.881038 0.000000 6.098763 6.077841 2.129199 3.501786 3.359650 4.582015 1.106969 5.813694 3.850042 2.162660 4.961686 7.051561 5.297750 6.355260 3.457446 2.626948 7.282248 4.617960 4.037525 4.852773 1.784113 0.000000 4.805493 5.673937 1.023409 3.839571 2.067779 2.653110 2.117707 4.051514 3.298550 2.697212 2.647893 5.058392 4.553513 4.004632 3.408461 3.422599 5.037009 4.503531 4.518622 4.973152 2.985422 2.551392 0.000000 4.644996 6.243169 2.696498 5.205377 2.804699 2.189690 3.685441 3.435202 4.191736 3.566829 1.095990 3.926496 4.992762 2.161552 3.532006 4.272176 3.437197 4.209697 4.851705 4.826302 4.399759 4.398738 2.061796 0.000000 2.573205 4.743140 5.922956 6.167008 4.644081 3.459053 7.023991 2.158707 4.826143 7.364745 3.924640 1.093896 3.998134 3.453338 6.741986 8.588622 2.194502 7.487146 9.189843 8.696268 6.958178 7.962276 6.076603 5.019776 0.000000 5.300766 7.419217 5.059384 7.163771 4.715428 3.454802 6.094573 3.897749 5.913585 5.816664 2.168341 3.438740 6.204374 1.094925 5.370810 6.458674 2.183050 5.635415 6.683973 6.301340 6.676944 6.871141 4.491165 2.480344 4.362599 0.000000 4.645650 5.426274 3.129568 4.374374 3.080560 3.355386 2.767145 4.180112 3.737431 2.181650 3.631499 5.071349 4.485540 4.617207 1.096873 3.437714 5.261455 2.175750 3.922199 3.443397 2.711875 3.820535 3.538310 3.532975 5.882970 5.194783 0.000000 7.795613 8.164401 3.721436 5.774370 5.022861 5.837468 2.754159 7.200513 5.869628 2.178717 5.669170 8.208796 7.256732 6.889330 3.438269 1.097622 8.074322 3.918705 2.178642 3.441555 3.601164 2.366883 3.567114 4.776288 9.221704 7.068657 4.346085 0.000000 4.559448 6.864935 6.305117 7.561161 5.413835 3.955440 7.440621 3.423563 6.174217 7.410036 3.442897 2.172199 5.855599 2.186693 6.754200 8.354293 1.094743 7.154338 8.685086 8.132564 7.713975 8.343619 6.058182 4.338207 2.534142 2.518140 6.190942 9.023754 0.000000 4.505680 3.734822 2.603114 1.018571 2.701098 4.123137 2.737794 4.817273 2.084337 4.231960 5.183323 6.212797 3.310400 6.494511 4.944392 5.241543 6.935912 6.346411 6.584833 7.057700 2.319492 2.823918 3.506351 5.187329 6.858960 7.339895 4.630820 5.179054 8.021100 0.000000 3.904543 2.342245 3.885330 1.021117 3.347332 4.524575 4.077981 4.708893 2.060357 5.407085 5.844215 6.071761 2.488423 6.986794 5.757900 6.597655 7.087467 7.145204 7.842166 8.081763 3.329485 4.409629 4.845859 6.138586 6.462933 7.968354 5.146757 6.703229 8.121658 1.760507 0.000000 6.746197 7.791014 5.231373 6.859994 5.388344 5.287707 4.735851 6.049517 6.209375 3.449148 4.975288 6.518026 6.852201 5.521608 2.174411 3.916755 6.283159 1.095669 3.439501 2.181079 4.913404 5.585454 5.281611 4.670758 7.311012 5.675077 2.501037 5.014357 6.946797 7.035212 7.629193 0.000000 9.206230 9.899543 5.608800 7.832392 6.694448 7.127678 4.733076 8.426369 7.687869 3.451867 6.611367 9.174384 8.919773 7.524838 3.921139 2.179186 8.774254 3.440700 1.095820 2.179335 5.460437 4.717084 5.302959 5.669776 10.193442 7.427042 5.018009 2.505685 9.557455 7.412636 8.760235 4.347660 0.000000 8.787520 9.754383 6.188922 8.265968 6.841517 6.915181 5.468135 7.966005 7.826965 3.941900 6.330284 8.472666 8.764634 6.941088 3.443752 3.443163 8.011106 2.182856 2.180468 1.095698 5.957033 5.927539 5.982003 5.630094 9.390581 6.805131 4.347648 4.347643 8.648629 8.149128 9.138509 2.514240 2.513223 0.000000 0.5040828 0.2368436 0.1813477 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= 223 223 223 223 223 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 11026 NPrTT= 57078 LenC2= 9862 LenP2D= 32128. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 6.42D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 222 222 222 222 222 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -876.564150921710 -876.661883129990 -0.097732208279 -876.707832404914 -0.045949274924 -876.314829395095 0.393003009819 -876.877450883834 -0.562621488738 -876.899511550340 -0.022060666506 -876.904210793517 -0.004699243178 -876.904929000303 -0.000718206786 -876.904950909194 -0.000021908891 -876.904959949613 -0.000009040419 -876.905023521426 -0.000063571813 -876.905023846314 -0.000000324888 -876.905023922466 -0.000000076152 -876.905024066034 -0.000000143568 -876.905024092765 -0.000000026732 -876.905024093448 -0.000000000682 -876.905024093509 -0.000000000062 -876.905024093506 0.000000000004 -876.905024093544 -0.000000000039 -876.905024094 19 8.738861143112e+02 -4.896420615538e+03 1.719077086512e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 939524096 MDV= 598572120 LenX= 598572120 LenY= 598519695 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.09827269e+00 -1.34803067e+00 -4.90959391e-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 8 8 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 -0.018496716 -0.012948498 0.003225274 -0.020903325 0.038070297 0.005059827 -0.002228261 -0.013558184 -0.003176199 0.009724207 0.030233384 -0.005035947 -0.006541376 -0.048017682 -0.002252489 0.021100607 0.014987175 -0.004743098 0.027407370 0.004990506 0.004765489 -0.018957544 0.010672648 0.002441372 -0.042988423 0.019110183 0.009077429 -0.023260346 0.007164284 -0.001169105 0.004588670 -0.012270144 -0.001050199 -0.010012740 0.006455439 0.001487689 0.042080026 -0.021677546 -0.003991150 0.015318682 -0.006119752 -0.002727822 0.003522734 -0.005859326 0.013924329 0.006987393 -0.001504540 -0.012687849 -0.010276343 -0.007689404 0.001136247 0.003337635 -0.004754025 0.011986113 0.008223063 -0.002057340 -0.010789533 0.011795934 -0.005998731 0.000192433 -0.005883395 0.002288450 -0.000329229 0.001026875 0.009658133 -0.004444710 0.003193534 -0.003889250 -0.000553740 0.007299389 0.000500179 -0.000267089 -0.003860106 0.005429760 0.000888194 0.002509952 -0.005273888 -0.000612165 -0.005280158 0.001895195 0.004124362 -0.003656407 0.003693720 -0.005073559 -0.004752525 -0.004011288 0.000540435 0.003689869 0.002705221 -0.001631706 -0.007097736 0.003467274 0.000533121 0.002311165 -0.002230589 0.005811913 0.004084380 -0.000615717 -0.005149516 0.005993916 -0.002845946 0.000490877 0.048017682 0.012351924 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -876.930487584117 -876.930532353535 -0.000044769418 -876.930520111228 0.000012242307 -876.930511931984 0.000008179244 -876.930521494471 -0.000009562487 -876.930521466694 0.000000027778 -876.930521644911 -0.000000178217 -876.930521651003 -0.000000006092 -876.930521651557 -0.000000000553 -876.930521651716 -0.000000000159 -876.930521651717 -0.000000000001 -876.930521652 11 8.725928878880e+02 -4.926094235235e+03 1.734762263542e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 939524096 MDV= 598572120 LenX= 598572120 LenY= 598519695 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 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 -18.819540 -18.748764 -14.024648 -14.014126 -10.024542 -9.977602 -9.961216 -9.959875 -9.947459 -9.935410 -9.925089 -9.919539 -9.916820 -9.916513 -9.916481 -9.915598 -9.915269 -9.915220 -9.914727 -9.913798 -1.013591 -0.938705 -0.874819 -0.836047 -0.790956 -0.783917 -0.732046 -0.697701 -0.691306 -0.683632 -0.675318 -0.631265 -0.589634 -0.585475 -0.560619 -0.555567 -0.542834 -0.520775 -0.493285 -0.481700 -0.473000 -0.449361 -0.439230 -0.437223 -0.422959 -0.420557 -0.411717 -0.409257 -0.403259 -0.389329 -0.382473 -0.380698 -0.368528 -0.358275 -0.345075 -0.338193 -0.331724 -0.329450 -0.324984 -0.316850 -0.306835 -0.299247 -0.284567 -0.259791 -0.237506 -0.235992 -0.229526 -0.225283 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221 222 223 224 225 226 227 228 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13236 0.85928 0.95131 0.89851 1.22415 0.98597 1.22107 0.40810 0.13257 0.42709 1.13253 0.85915 0.97380 0.87039 1.17613 1.10928 1.08877 0.38078 0.28629 0.37364 1.15918 0.83115 0.81583 0.77017 0.93918 1.08989 1.06080 0.13012 0.32290 0.29772 1.15908 0.83132 0.81540 0.77950 1.11358 0.95265 1.07521 0.39507 0.19877 0.34686 1.17429 0.81397 0.75276 0.32137 0.83765 0.92534 0.82989 0.02434 -0.05840 0.12381 1.17427 0.81382 0.74757 0.46554 0.87932 0.91801 0.83627 -0.09204 -0.10550 0.11266 1.17429 0.81413 0.72534 0.74014 0.81215 0.89408 0.93878 0.08817 0.14667 0.25932 1.17439 0.81381 0.76842 0.35870 0.89042 0.80983 0.84567 0.06313 -0.03480 0.14391 1.17427 0.81403 0.75250 0.37465 0.86407 0.86356 0.87635 0.08783 -0.03792 0.15557 1.17442 0.81399 0.75654 0.38081 0.87719 0.82704 0.87449 -0.09370 0.03238 -0.12185 1.17435 0.81404 0.74873 0.55231 0.89678 0.90818 0.81518 0.16748 0.03189 0.24707 1.17434 0.81408 0.75078 0.54490 0.89795 0.90539 0.82603 0.18521 0.02757 0.21777 1.17450 0.81392 0.79257 0.22645 0.86041 0.79068 0.82583 0.17803 0.08388 0.17125 1.17439 0.81414 0.75216 0.54041 0.87315 0.93301 0.80431 0.07011 0.13064 0.18275 1.17439 0.81402 0.75286 0.55994 0.90127 0.83282 0.87652 0.18462 0.13645 0.12825 1.17440 0.81406 0.75212 0.55400 0.88094 0.83860 0.88926 0.09866 0.20223 0.23203 1.17441 0.81417 0.75444 0.53822 0.87402 0.92994 0.80023 0.07259 0.09245 0.17506 1.17442 0.81414 0.75622 0.52289 0.87748 0.83267 0.89301 0.02127 0.16430 0.17327 1.17442 0.81415 0.75615 0.51981 0.89599 0.82811 0.87798 0.16614 0.12127 0.06641 1.17443 0.81417 0.75582 0.53559 0.88741 0.84032 0.87326 0.10207 0.19256 0.06503 0.50972 0.22044 0.51585 0.26225 0.49997 0.21201 0.51612 0.27160 0.51034 0.22646 0.51571 0.25486 0.51439 0.24269 0.51606 0.25132 0.51509 0.25054 0.49316 0.18110 0.48380 0.17928 0.51565 0.25232 0.51584 0.25576 0.51556 0.25255 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 O O 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 -0.240391 -0.250749 -0.416939 -0.667428 0.254974 0.250079 -0.593070 0.166516 0.075085 0.478686 -0.356002 -0.344033 0.082470 -0.275060 -0.361135 -0.436300 -0.225532 -0.229662 -0.220425 -0.240658 0.269834 0.221899 0.288022 0.212277 0.263207 0.229431 0.242916 0.232619 0.234372 0.325744 0.336926 0.232037 0.228402 0.231886 0.00000 1.83004365e+00 -9.51955190e-01 -1.20616131e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.6515 -2.4196 -3.0658 6.0737 -122.1284 -108.9443 -115.1366 10.3264 0.8807 -10.9616 -6.7253 6.4588 0.2665 10.3264 0.8807 -10.9616 46.4654 -4.7485 -27.3452 6.9879 -75.3823 -35.0196 14.8464 -6.0120 -32.6758 14.7291 -5026.1859 -2075.0747 -621.8333 206.5635 130.0740 280.4723 -46.6927 185.5662 28.5025 -1274.3835 -962.4875 -503.2740 -133.8851 112.3208 69.2890 0 -876.9305217 8.662E-9 1.357E-5 -5.0001065,4.8019627,0.1981438,7.67745,0.6547513,-8.1496776 C01 [X(C16H14N2O2)] 1.8300436 -0.9519552 -1.2061613 @ -0.000015450 -0.000044510 0.000011618 0.000010095 -0.000026718 -0.000000507 0.000022214 -0.000013957 0.000042741 -0.000034616 -0.000008098 -0.000020265 -0.000005132 0.000013365 -0.000022253 0.000000139 -0.000001219 0.000008477 -0.000018326 0.000007171 -0.000021233 0.000000902 0.000009555 -0.000003238 0.000029995 0.000012462 0.000010991 0.000004660 -0.000007047 0.000013007 -0.000000119 0.000004730 -0.000008839 -0.000000984 -0.000007290 -0.000006437 0.000007308 0.000069512 0.000008202 -0.000001375 0.000002405 -0.000010382 -0.000004806 0.000002918 -0.000005262 -0.000001915 -0.000000210 -0.000001274 -0.000004869 0.000001678 -0.000002701 0.000005617 -0.000012718 -0.000002266 -0.000001125 -0.000000788 -0.000005209 -0.000000971 -0.000003220 -0.000001229 0.000004763 -0.000002488 0.000012382 0.000002771 -0.000002967 0.000006843 -0.000006599 0.000015162 -0.000007849 -0.000002878 0.000004439 -0.000005075 -0.000001411 -0.000000092 -0.000004517 -0.000002112 0.000002755 -0.000009894 0.000002587 -0.000004316 -0.000000655 0.000001959 0.000003088 0.000001922 -0.000002705 0.000000802 -0.000012670 0.000003726 0.000005476 0.000031450 0.000012565 -0.000003507 0.000017431 -0.000001501 -0.000008462 -0.000004676 -0.000000319 -0.000000897 -0.000001893 -0.000002088 -0.000007016 -0.000006737 252.18339999999984 AuxInfo=1/0/N:20,18,19,14,17,15,16,11,12,7,10,6,8,9,5,13,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:34OO1NNC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s5;s3;s1s6;s4s5;s7;s6;s8;s1s2s9;s11;s10;s10;s12s14;s15;s16;s18s19;s7;s7;s3;s11;s12;s14;s15;s16;s17;s4;s4;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000042999 EM64L-G09RevD.01 12-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C16H14N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.18339999999984 0 1 AuxInfo=1/0/N:20,18,19,14,17,15,16,11,12,7,10,6,8,9,5,13,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:34OO1NNC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s5;s3;s1s6;s4s5;s7;s6;s8;s1s2s9;s11;s10;s10;s12s14;s15;s16;s18s19;s7;s7;s3;s11;s12;s14;s15;s16;s17;s4;s4;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6449.inp" -scrdir="/scratch/" chk=000042999-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 000042999 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 16 16 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 15.9949146 15.9949146 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 0 0 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 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| 0.000179 0.000049 0.069744 0.029542 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.074566e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1441.8086009222 228 536 228 70 70 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 34 34 34 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 0 252.18339999999984 AuxInfo=1/0/N:20,18,19,14,17,15,16,11,12,7,10,6,8,9,5,13,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:34OO1NNC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s5;s3;s1s6;s4s5;s7;s6;s8;s1s2s9;s11;s10;s10;s12s14;s15;s16;s18s19;s7;s7;s3;s11;s12;s14;s15;s16;s17;s4;s4;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.306061 0.000000 4.276785 4.841471 0.000000 3.700007 2.761620 2.869285 0.000000 2.863644 3.670758 1.413535 2.463235 0.000000 2.469026 4.145785 2.505231 3.773374 1.460132 0.000000 5.225183 5.410505 1.495406 3.115564 2.538687 3.694372 0.000000 1.405197 3.592183 3.787861 4.218167 2.485518 1.426944 4.899533 0.000000 2.467429 2.408728 2.433580 1.394523 1.402678 2.467082 3.148308 2.828832 0.000000 5.936459 6.450545 2.515168 4.475203 3.424581 4.151116 1.526369 5.390441 4.269641 0.000000 3.738560 5.568035 2.996946 5.008066 2.550960 1.427018 4.133904 2.433672 3.801208 4.193241 0.000000 2.389000 4.693683 4.985913 5.621493 3.796911 2.484387 6.120773 1.408043 4.235180 6.411724 2.831293 0.000000 1.425922 1.256402 3.793415 2.404960 2.509463 2.890577 4.536426 2.468750 1.465054 5.500405 4.314500 3.718231 0.000000 4.206298 6.335660 4.400874 6.231472 3.828376 2.467095 5.514507 2.802922 4.932195 5.429118 1.405929 2.447613 5.130903 0.000000 5.575094 6.333626 3.196351 4.903420 3.591649 3.949046 2.562819 4.986756 4.418143 1.420356 3.943960 5.847405 5.366599 4.973390 0.000000 7.286436 7.812238 3.533359 5.659826 4.661921 5.328865 2.554947 6.645560 5.570291 1.417479 5.116195 7.587927 6.861734 6.276005 2.442624 0.000000 3.685183 5.974512 5.230891 6.492516 4.319262 2.860711 6.378364 2.429812 5.110631 6.429705 2.451378 1.408668 4.895811 1.419717 5.844656 7.429763 0.000000 6.676026 7.599206 4.486154 6.308909 4.890672 5.000176 3.860728 5.969816 5.778337 2.459175 4.696663 6.604968 6.628261 5.466164 1.411085 2.821098 6.386193 0.000000 8.164560 8.874090 4.736796 6.917725 5.727816 6.153278 3.859848 7.416614 6.705366 2.462061 5.721038 8.190616 7.892651 6.677412 2.825333 1.414731 7.867192 2.445831 0.000000 7.901564 8.783858 5.127499 7.196323 5.825344 6.016094 4.372439 7.125530 6.795854 2.846204 5.540090 7.754655 7.794957 6.312564 2.451067 2.448958 7.395991 1.416118 1.413040 0.000000 4.911188 4.733786 2.108404 2.484320 2.622472 3.894810 1.103560 4.867136 2.745398 2.175914 4.628503 6.169158 4.032281 5.973297 2.819921 3.333843 6.640274 4.175082 4.542315 4.881038 0.000000 6.098762 6.077841 2.129199 3.501786 3.359650 4.582016 1.106969 5.813694 3.850042 2.162659 4.961686 7.051561 5.297750 6.355260 3.457446 2.626948 7.282248 4.617960 4.037524 4.852772 1.784113 0.000000 4.805493 5.673936 1.023409 3.839571 2.067780 2.653110 2.117707 4.051513 3.298550 2.697213 2.647893 5.058392 4.553513 4.004632 3.408462 3.422599 5.037009 4.503531 4.518622 4.973152 2.985422 2.551392 0.000000 4.644996 6.243169 2.696498 5.205376 2.804699 2.189689 3.685441 3.435202 4.191737 3.566829 1.095990 3.926496 4.992761 2.161552 3.532006 4.272175 3.437197 4.209697 4.851705 4.826302 4.399758 4.398738 2.061796 0.000000 2.573205 4.743140 5.922955 6.167008 4.644080 3.459052 7.023991 2.158707 4.826143 7.364745 3.924639 1.093896 3.998132 3.453338 6.741985 8.588622 2.194502 7.487146 9.189843 8.696267 6.958177 7.962275 6.076603 5.019775 0.000000 5.300766 7.419217 5.059384 7.163771 4.715428 3.454801 6.094573 3.897749 5.913586 5.816663 2.168341 3.438740 6.204374 1.094925 5.370810 6.458673 2.183049 5.635415 6.683973 6.301340 6.676943 6.871141 4.491165 2.480344 4.362599 0.000000 4.645649 5.426274 3.129568 4.374373 3.080560 3.355386 2.767145 4.180112 3.737431 2.181650 3.631498 5.071348 4.485540 4.617207 1.096873 3.437715 5.261455 2.175750 3.922200 3.443397 2.711875 3.820534 3.538310 3.532975 5.882969 5.194783 0.000000 7.795613 8.164401 3.721436 5.774370 5.022862 5.837468 2.754159 7.200513 5.869627 2.178717 5.669170 8.208796 7.256732 6.889330 3.438269 1.097622 8.074322 3.918705 2.178641 3.441555 3.601164 2.366883 3.567115 4.776288 9.221704 7.068657 4.346086 0.000000 4.559449 6.864935 6.305117 7.561162 5.413834 3.955440 7.440621 3.423564 6.174217 7.410036 3.442897 2.172199 5.855598 2.186692 6.754199 8.354293 1.094743 7.154338 8.685086 8.132564 7.713974 8.343619 6.058182 4.338207 2.534142 2.518140 6.190941 9.023754 0.000000 4.505680 3.734822 2.603114 1.018571 2.701099 4.123138 2.737794 4.817273 2.084337 4.231961 5.183323 6.212798 3.310400 6.494511 4.944392 5.241543 6.935912 6.346412 6.584832 7.057699 2.319492 2.823918 3.506351 5.187329 6.858960 7.339896 4.630820 5.179054 8.021100 0.000000 3.904542 2.342245 3.885330 1.021118 3.347332 4.524575 4.077982 4.708893 2.060357 5.407086 5.844215 6.071761 2.488424 6.986794 5.757901 6.597655 7.087467 7.145204 7.842166 8.081763 3.329485 4.409629 4.845859 6.138586 6.462932 7.968354 5.146758 6.703229 8.121658 1.760507 0.000000 6.746196 7.791014 5.231373 6.859994 5.388344 5.287707 4.735851 6.049517 6.209375 3.449149 4.975288 6.518026 6.852201 5.521608 2.174412 3.916755 6.283159 1.095669 3.439502 2.181079 4.913404 5.585454 5.281611 4.670757 7.311011 5.675076 2.501037 5.014358 6.946796 7.035212 7.629194 0.000000 9.206230 9.899543 5.608800 7.832392 6.694448 7.127678 4.733076 8.426369 7.687869 3.451866 6.611368 9.174384 8.919773 7.524838 3.921139 2.179185 8.774254 3.440700 1.095820 2.179334 5.460437 4.717084 5.302959 5.669776 10.193442 7.427042 5.018009 2.505685 9.557455 7.412635 8.760235 4.347660 0.000000 8.787519 9.754383 6.188922 8.265967 6.841517 6.915181 5.468134 7.966005 7.826965 3.941899 6.330284 8.472666 8.764634 6.941088 3.443752 3.443163 8.011106 2.182856 2.180469 1.095699 5.957033 5.927539 5.982003 5.630094 9.390581 6.805131 4.347648 4.347643 8.648629 8.149128 9.138509 2.514240 2.513223 0.000000 C16H14N2O2 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 0 252.18339999999984 AuxInfo=1/0/N:20,18,19,14,17,15,16,11,12,7,10,6,8,9,5,13,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:34OO1NNC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s5;s3;s1s6;s4s5;s7;s6;s8;s1s2s9;s11;s10;s10;s12s14;s15;s16;s18s19;s7;s7;s3;s11;s12;s14;s15;s16;s17;s4;s4;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5040828 0.2368436 0.1813478 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= 11026 NPrTT= 57078 LenC2= 9862 LenP2D= 32128. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 6.42D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 223 223 223 223 223 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -876.609416956566 -876.691252208179 -0.081835251613 -876.701295652197 -0.010043444018 -876.407253976792 0.294041675405 -876.910586844399 -0.503332867607 -876.917391252353 -0.006804407954 -876.929093613480 -0.011702361127 -876.930474169647 -0.001380556167 -876.930505367450 -0.000031197802 -876.930517648423 -0.000012280973 -876.930501081638 0.000016566785 -876.930501120612 -0.000000038975 -876.930501542729 -0.000000422116 -876.930501683622 -0.000000140893 -876.930501738378 -0.000000054756 -876.930501740478 -0.000000002100 -876.930501740467 0.000000000011 -876.930501740581 -0.000000000114 -876.930501740606 -0.000000000025 -876.930501741 19 8.725929818495e+02 -4.926094369588e+03 1.734762285075e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956733. IVT= 177682 IEndB= 177682 NGot= 939524096 MDV= 598571744 LenX= 598571744 LenY= 598519319 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= 26106 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346789200. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.11D-14 1.00D-09 XBig12= 8.85D+02 1.82D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.11D-14 1.00D-09 XBig12= 1.75D+02 1.69D+00. 102 vectors produced by pass 2 Test12= 1.11D-14 1.00D-09 XBig12= 7.63D-01 7.30D-02. 102 vectors produced by pass 3 Test12= 1.11D-14 1.00D-09 XBig12= 3.42D-04 1.62D-03. 79 vectors produced by pass 4 Test12= 1.11D-14 1.00D-09 XBig12= 1.11D-07 4.16D-05. 10 vectors produced by pass 5 Test12= 1.11D-14 1.00D-09 XBig12= 1.17D-11 2.62D-07. 2 vectors produced by pass 6 Test12= 1.11D-14 1.00D-09 XBig12= 2.25D-15 4.65D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 499 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 203.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 238.457 -17.086 246.054 34.666 4.124 125.838 455.236 -96.291 590.061 127.945 -19.657 261.996 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2870.100S 2017-05-12T06:02:31.000+02:00 -18.81955 -18.74877 -14.02466 -14.01413 -10.02455 -9.97761 -9.96123 -9.95988 -9.94746 -9.93542 -9.92507 -9.91954 -9.91681 -9.91650 -9.91648 -9.91559 -9.91526 -9.91521 -9.91472 -9.91377 -1.01359 -0.93871 -0.87483 -0.83605 -0.79095 -0.78390 -0.73205 -0.69770 -0.69131 -0.68363 -0.67532 -0.63126 -0.58964 -0.58548 -0.56062 -0.55556 -0.54283 -0.52077 -0.49329 -0.48171 -0.47298 -0.44936 -0.43923 -0.43722 -0.42296 -0.42056 -0.41172 -0.40926 -0.40326 -0.38933 -0.38248 -0.38070 -0.36853 -0.35828 -0.34507 -0.33820 -0.33172 -0.32944 -0.32499 -0.31684 -0.30683 -0.29925 -0.28457 -0.25980 -0.23750 -0.23599 -0.22953 -0.22529 -0.21354 -0.16671 -0.08232 -0.05265 -0.04753 -0.04186 -0.02943 0.04423 0.04875 0.06050 0.06755 0.07981 0.08924 0.09879 0.10863 0.11200 0.11886 0.12288 0.12528 0.12919 0.13447 0.13730 0.14371 0.14751 0.16211 0.17366 0.17825 0.18988 0.19474 0.20166 0.20527 0.20708 0.22705 0.23335 0.23924 0.24075 0.24697 0.25157 0.25755 0.26621 0.27583 0.28152 0.28910 0.29223 0.29565 0.30217 0.31317 0.32217 0.32999 0.33944 0.34075 0.34706 0.35036 0.35725 0.35880 0.36220 0.36775 0.37047 0.37570 0.38553 0.38704 0.39204 0.39457 0.39956 0.40575 0.40899 0.41279 0.42005 0.42609 0.42990 0.44005 0.44439 0.46695 0.47290 0.48240 0.49382 0.49881 0.51432 0.52184 0.52860 0.53680 0.54571 0.56991 0.57392 0.58405 0.60684 0.61366 0.61881 0.62187 0.63686 0.64492 0.66396 0.66629 0.68440 0.69156 0.70313 0.72294 0.73597 0.75842 0.78166 0.80324 0.83462 0.85368 0.86251 0.87300 0.88253 0.89806 0.90331 0.90908 0.91650 0.94113 0.95278 0.96452 0.97626 0.97959 0.99685 1.00875 1.01119 1.03014 1.07886 1.08805 1.10387 1.12269 1.13025 1.14712 1.16114 1.17757 1.19464 1.22269 1.24566 1.26379 1.30347 1.32391 1.34869 1.45583 1.46620 1.48329 1.53514 1.71203 1.75297 22.25393 22.31015 22.46904 22.52286 22.53668 22.54515 22.56492 22.58227 22.61219 22.65005 22.66258 22.67146 22.67325 22.74089 22.76751 22.77782 31.49391 31.52293 41.52523 41.56973 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 O O 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 -0.240302 -0.250703 -0.416937 -0.667335 0.254757 0.250294 -0.593047 0.166336 0.075163 0.478859 -0.356052 -0.344070 0.082399 -0.275024 -0.361118 -0.436417 -0.225600 -0.229638 -0.220527 -0.240626 0.269836 0.221875 0.288043 0.212268 0.263197 0.229421 0.242963 0.232629 0.234384 0.325723 0.336928 0.232022 0.228437 0.231862 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 O O N N C C C C C C C C C C C C C C C C -0.240302 -0.250703 -0.128894 -0.004684 0.254757 0.250294 -0.101335 0.166336 0.075163 0.478859 -0.143784 -0.080873 0.082399 -0.045603 -0.118155 -0.203788 0.008784 0.002384 0.007910 -0.008765 0.00000 -2.03638902e+00 6.05629006e-01 -1.09348288e+00 2.38457368e+02 -1.70860925e+01 2.46053810e+02 3.46659068e+01 4.12362309e+00 1.25838046e+02 -6.7265 -0.0008 -0.0006 -0.0002 3.8014 7.7696 15.3818 24.2274 35.8104 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.2056 24.1849 35.7637 84.3917 104.3358 119.8328 128.9110 185.9865 255.3843 263.2695 286.7696 296.9596 324.8367 343.6628 401.5529 402.5972 419.6011 436.2975 446.7504 463.3082 498.9085 517.6268 536.6246 552.2740 566.5101 607.6377 616.0496 622.2840 629.4438 661.1976 669.0736 700.2275 706.4222 734.7415 756.4322 762.8429 806.7411 846.0732 853.3651 858.0069 881.8653 922.5337 938.2986 953.9212 977.1910 980.3065 989.8033 997.7008 1003.0819 1025.8284 1032.7787 1068.7840 1079.5814 1088.6458 1111.0146 1170.6862 1173.2620 1188.6277 1194.0250 1201.4533 1211.8338 1251.8231 1283.4347 1319.6884 1334.4893 1345.3563 1371.8073 1385.7089 1402.5017 1440.6923 1444.5207 1454.9044 1472.4651 1484.3035 1498.2262 1560.2636 1588.2259 1593.4674 1610.0142 1611.7066 1622.3123 1641.2096 2991.2314 3066.7446 3114.6254 3123.8500 3128.0098 3135.1086 3145.0166 3147.3850 3161.1710 3164.8019 3177.3262 3506.4476 3515.6998 3656.7763 5.0655 5.4624 4.1543 4.5770 5.5333 5.8702 5.2801 5.2378 4.7747 4.1678 4.3233 3.2377 3.6912 5.6995 3.1343 2.8214 6.8648 4.2120 2.2639 2.1400 2.4029 5.9240 3.6518 1.4301 1.4864 3.6458 5.9625 5.7798 4.2076 4.3993 6.3059 7.7395 1.8062 3.7247 1.6346 1.5891 3.7035 3.6909 1.4867 1.2905 4.1743 1.4203 1.3834 3.0976 1.3202 1.3865 6.1939 1.5137 2.0007 2.2517 2.1279 4.8867 2.6053 1.6241 1.8019 1.1412 1.0565 1.1424 1.5953 2.8748 2.9143 1.4863 1.8603 1.3296 2.2029 1.5836 2.5073 5.9293 7.6915 2.0987 2.7050 1.6817 1.2611 1.8862 2.3943 3.9223 1.7997 5.9334 4.5496 5.9192 7.6089 4.7660 1.0637 1.1002 1.0877 1.0866 1.0864 1.0910 1.0894 1.0959 1.0945 1.1014 1.0994 1.0444 1.0748 1.1031 0.0007 0.0019 0.0031 0.0192 0.0355 0.0497 0.0517 0.1067 0.1835 0.1702 0.2095 0.1682 0.2295 0.3966 0.2978 0.2694 0.7121 0.4724 0.2662 0.2706 0.3524 0.9352 0.6196 0.2570 0.2811 0.7931 1.3333 1.3187 0.9822 1.1332 1.6632 2.2359 0.5311 1.1847 0.5511 0.5448 1.4202 1.5567 0.6379 0.5597 1.9127 0.7122 0.7176 1.6608 0.7427 0.7850 3.5753 0.8877 1.1861 1.3961 1.3372 3.2888 1.7891 1.1341 1.3104 0.9215 0.8568 0.9510 1.3400 2.4449 2.5216 1.3723 1.8055 1.3643 2.3114 1.6888 2.7800 6.7081 8.9139 2.5665 3.3255 2.0973 1.6109 2.4484 3.1665 5.6259 2.6747 8.8764 6.9484 9.0591 11.7989 7.5637 5.6072 6.0964 6.2167 6.2474 6.2629 6.3179 6.3485 6.3961 6.4440 6.4999 6.5392 7.5657 7.8271 8.6905 0.5952 1.9027 0.2647 0.0587 2.2422 1.5646 1.4864 0.8947 2.8608 1.7197 2.5825 3.9935 2.3173 2.8653 1.7605 0.8603 0.3708 9.2159 28.5027 55.4400 8.9748 24.2153 15.6121 24.0693 250.8584 36.2219 5.8940 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