Gaussian 09 GINC-KIMIK2065 CBGUSER 000033321 EM64L-G09RevD.01 2-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 268.24899999999985 0 1 AuxInfo=1/0/N:11,12,19,20,18,17,10,15,14,9,16,8,7,13,6,5,4,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,8.3,9.3,12.3,13.3,14.3,19.1/rA:44SO1NNCCC3C3CCCCC3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s5;s6s7;s5;s9;s6;s6;s2s4s5;s7;s8;s3s10;s14;s15s17;s3;s3;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s16;s17;s18;s4;s4;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27633.inp" -scrdir="/scratch/" chk=000033321.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 000033321 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 32 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 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 14 14 15 15 16 16 17 17 18 19 19 19 20 20 20 5 6 13 16 19 20 13 37 38 7 9 13 8 11 12 8 14 15 10 21 22 16 23 24 25 26 27 28 29 30 17 31 18 32 33 34 18 35 36 39 40 41 42 43 44 1.8359 1.8454 1.2286 1.4582 1.464 1.4639 1.3749 1.0146 1.0134 1.5068 1.5283 1.5006 1.512 1.532 1.5319 1.4052 1.3975 1.3976 1.5263 1.0984 1.0992 1.5277 1.0935 1.0926 1.0965 1.0966 1.0957 1.0968 1.0949 1.0965 1.3948 1.0862 1.3952 1.0861 1.0982 1.0974 1.3956 1.0863 1.0864 1.0958 1.0961 1.0957 1.0943 1.0972 1.0962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 5 16 16 19 13 13 37 1 1 1 7 7 9 1 1 1 8 8 11 5 5 8 6 6 7 5 5 5 10 10 21 9 9 9 16 16 23 6 6 6 25 25 26 6 6 6 28 28 29 2 2 4 7 7 17 8 8 18 3 3 3 10 10 33 14 14 18 15 15 17 3 3 3 39 39 40 3 3 3 42 42 43 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 6 19 20 20 37 38 38 7 9 13 9 13 13 8 11 12 11 12 12 8 14 14 7 15 15 10 21 22 21 22 22 16 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 4 5 5 17 31 31 18 32 32 10 33 34 33 34 34 18 35 35 17 36 36 39 40 41 40 41 41 42 43 44 43 44 44 95.6303 110.6122 110.6149 110.2882 120.7773 122.7996 116.4231 106.3803 109.0124 106.2014 112.3806 111.8703 110.675 105.9262 108.0626 108.1847 111.8339 111.4899 111.0831 115.9932 123.9583 120.0485 115.9723 124.1795 119.8478 111.228 110.5565 110.7126 109.3959 109.0313 105.7567 110.9044 112.0945 108.1902 106.8782 110.2452 108.5068 111.017 111.5878 112.4363 106.8145 106.624 108.0654 110.8203 112.63 111.6733 106.397 106.8283 108.1798 124.1086 122.1054 113.7795 119.7809 120.7191 119.4998 119.8488 120.7456 119.4056 110.323 111.2164 109.4904 109.8956 108.6474 107.1815 120.2229 119.9026 119.8745 120.2508 119.8792 119.87 110.5614 112.1593 110.6156 108.3735 106.5217 108.4099 111.9851 110.3034 112.5971 104.5996 109.4961 107.4635 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 6 6 6 5 5 5 19 19 19 20 20 20 16 16 16 20 20 20 16 16 16 19 19 19 37 37 38 38 1 1 9 9 13 13 1 1 1 7 7 7 13 13 13 1 1 7 7 9 9 1 1 11 11 12 12 1 1 1 8 8 8 12 12 12 1 1 1 8 8 8 11 11 11 5 5 14 14 5 5 8 8 6 6 7 7 5 5 5 21 21 21 22 22 22 9 9 9 23 23 23 24 24 24 7 7 31 31 8 8 32 32 14 14 35 35 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 17 17 17 17 5 5 5 6 6 6 16 16 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 20 13 13 13 13 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 14 14 14 14 15 15 15 15 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 7 9 13 8 11 12 10 33 34 10 33 34 39 40 41 39 40 41 42 43 44 42 43 44 2 5 2 5 8 14 8 14 8 14 10 21 22 10 21 22 10 21 22 2 4 2 4 2 4 7 15 7 15 7 15 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 6 15 6 15 17 31 17 31 18 32 18 32 16 23 24 16 23 24 16 23 24 3 33 34 3 33 34 3 33 34 18 35 18 35 17 36 17 36 15 36 15 36 2.8081 -118.5944 122.1309 -2.78 -122.7715 116.8714 -178.5977 59.1897 -59.0743 58.9032 -63.3094 178.4266 58.7975 -62.2851 176.5477 -178.5129 60.4045 -60.7627 -73.9316 170.0151 49.9772 163.3804 47.3271 -72.7108 0.6121 179.7013 -179.2936 -0.2044 -2.121 177.9673 117.1048 -62.8069 -117.6749 62.4135 56.1134 177.8599 -65.2771 -61.5623 60.1842 177.0472 172.566 -65.6875 51.1755 123.4533 -55.6565 -120.8838 60.0065 5.2733 -173.8364 2.0528 -178.1771 119.5482 -60.6817 -115.4072 64.3629 -178.1179 -59.0864 62.5271 65.6766 -175.2919 -53.6784 -59.593 59.4384 -178.948 177.0736 -63.8661 58.0995 -66.8397 52.2205 174.1861 58.6224 177.6826 -60.3518 0.0359 -179.7449 179.9512 0.1705 179.8247 -0.2711 -0.0836 179.8206 -179.9042 0.0209 -0.1424 179.7826 178.6396 -61.9883 57.6145 56.2201 175.5921 -64.805 -58.9927 60.3794 179.9822 179.1311 -57.8818 59.0985 56.6753 179.6624 -63.3574 -61.0642 61.9229 178.9032 -0.031 179.9977 -179.9364 0.0923 0.0283 -179.9826 -179.8978 0.0914 0.0591 -179.9301 -179.9697 0.0412 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 264 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 44 44 44 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= 14878 NPrTT= 73644 LenC2= 13534 LenP2D= 42623. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 4.54D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00273 0.00302 0.00340 0.00349 0.00400 0.00470 0.00537 0.00620 0.00840 0.00913 0.01162 0.01450 0.01617 0.01946 0.02135 0.02135 0.02144 0.02145 0.02150 0.02159 0.02188 0.02480 0.03597 0.03771 0.03869 0.04199 0.04596 0.04833 0.04934 0.05468 0.05509 0.05564 0.05632 0.05640 0.05817 0.06673 0.07046 0.07067 0.07435 0.07505 0.08007 0.08064 0.08457 0.08746 0.09539 0.10042 0.11946 0.12561 0.12977 0.13503 0.14088 0.15259 0.15566 0.15950 0.15977 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16007 0.16017 0.16029 0.16079 0.16204 0.16334 0.17671 0.18183 0.19098 0.19720 0.21376 0.21873 0.22005 0.22169 0.22631 0.23741 0.24682 0.25401 0.25877 0.28779 0.29135 0.29575 0.29638 0.29960 0.30590 0.31161 0.32413 0.33739 0.33800 0.33929 0.33973 0.33993 0.34014 0.34054 0.34071 0.34075 0.34111 0.34141 0.34159 0.34183 0.34282 0.34348 0.34465 0.34647 0.35182 0.35237 0.35252 0.35265 0.36285 0.36519 0.36606 0.38218 0.39565 0.40658 0.42123 0.45090 0.45242 0.45840 0.46259 0.46444 0.47698 0.51296 0.88573 RFO step: Lambda=-1.53146739D-07. 1 2 3 0.00170785 0.00000171 0.00000000 0.00000137 0.00000013 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 3.64108 3.66172 2.39953 2.80434 2.79186 2.79150 2.59441 1.92635 1.93484 2.89849 2.94351 2.95637 2.88884 2.92299 2.92335 2.67399 2.67632 2.67595 2.91092 2.09248 2.09443 2.91554 2.09002 2.09037 2.09201 2.08754 2.08442 2.09205 2.08304 2.08732 2.66668 2.06952 2.66772 2.07169 2.12364 2.09378 2.67518 2.07022 2.07052 2.08758 2.11823 2.08842 2.08388 2.08785 2.11904 1.66367 1.95093 1.97574 1.94386 2.07192 2.08767 2.12328 1.82199 1.92345 1.95923 1.97328 1.89835 1.88831 1.81594 1.89337 1.88999 1.95858 1.95972 1.93978 2.05651 2.12807 2.09856 2.06518 2.12981 2.08820 2.00648 1.86089 1.88776 1.92830 1.91747 1.85617 1.93951 1.92330 1.90489 1.89206 1.92649 1.87658 1.92230 1.93261 1.93943 1.88196 1.88927 1.89674 1.92150 1.93774 1.93200 1.89322 1.88551 1.89253 2.14588 2.09101 2.04594 2.09168 2.08254 2.10866 2.09780 2.09558 2.08980 1.97720 1.94538 1.87345 1.90744 1.89423 1.86158 2.09620 2.09191 2.09506 2.09390 2.09350 2.09578 1.91493 1.98101 1.91433 1.88433 1.88469 1.88186 1.92942 1.90930 1.97273 1.88027 1.88446 1.88490 0.04700 -2.07694 2.10019 -0.03980 -2.12798 2.04808 -2.88891 1.23439 -0.79813 1.18211 -0.97777 -3.01029 0.99369 -1.11594 3.06122 -3.06014 1.11341 -0.99261 -1.04401 -3.11178 1.07057 3.02329 0.95551 -1.14532 0.01069 -3.10198 -3.10421 0.06631 -0.04437 3.10738 2.04633 -1.08511 -2.13895 1.01279 1.10015 -3.03968 -1.04958 -0.93132 1.21204 -3.08105 -3.03495 -0.89159 1.09851 2.91366 -0.25590 -1.36230 1.75132 0.78744 -2.38213 0.02183 -3.12230 2.06519 -1.07895 -2.01809 1.12097 -3.10931 -1.02932 1.08041 1.17740 -3.02580 -0.91607 -1.03330 1.04669 -3.12676 -3.13639 -1.03960 1.06328 -1.14131 0.95548 3.05836 1.06876 -3.11764 -1.01476 0.01575 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0.00003 -0.00005 -0.00004 0.00040 0.00038 0.00042 0.00051 0.00049 0.00053 0.00063 0.00060 0.00064 0.00047 0.00022 0.00024 -0.00001 -0.00028 -0.00023 -0.00004 0.00001 -0.00019 -0.00020 0.00007 0.00005 0.00095 0.00097 0.00087 0.00121 0.00122 0.00113 0.00117 0.00118 0.00108 -0.00060 -0.00057 -0.00048 -0.00037 -0.00034 -0.00025 -0.00043 -0.00040 -0.00031 0.00004 -0.00007 -0.00002 -0.00012 -0.00008 0.00001 -0.00006 0.00002 0.00002 -0.00006 0.00013 0.00005 0.00004 0.00015 -0.00004 -0.00004 0.00008 0.00004 0.00001 -0.00004 -0.00001 -0.00008 0.00004 -0.00022 -0.00009 0.00008 -0.00009 -0.00001 0.00005 0.00003 -0.00010 -0.00004 0.00004 -0.00012 0.00002 0.00001 0.00004 0.00000 0.00000 0.00003 0.00001 -0.00004 -0.00002 -0.00001 -0.00002 0.00000 0.00005 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00005 -0.00044 -0.00012 -0.00010 -0.00004 -0.00015 0.00016 0.00003 0.00024 -0.00024 -0.00013 0.00019 -0.00009 -0.00001 -0.00026 0.00012 0.00003 0.00019 -0.00008 0.00000 -0.00001 0.00001 0.00004 -0.00001 -0.00002 -0.00019 -0.00012 0.00016 0.00000 0.00023 -0.00008 0.00007 -0.00026 0.00010 0.00013 -0.00004 0.00000 0.00004 -0.00012 0.00003 -0.00005 0.00001 0.00008 -0.00012 0.00012 0.00004 -0.00008 0.00000 0.00003 0.00009 0.00001 -0.00010 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00003 -0.00012 -0.00004 0.00009 0.00000 0.00003 -0.00001 0.00003 -0.00002 0.00001 -0.00001 -0.00001 -0.00007 -0.00007 0.00006 0.00000 0.00000 0.00008 0.00008 -0.00006 -0.00001 -0.00011 0.00008 0.00002 0.00002 0.00003 0.00014 0.00023 0.00033 0.00051 -0.00253 -0.00259 -0.00254 -0.00193 -0.00199 -0.00194 0.00063 0.00073 0.00063 0.00003 0.00013 0.00003 -0.00300 -0.00289 -0.00286 -0.00222 -0.00211 -0.00208 -0.00007 -0.00030 0.00117 0.00093 -0.00031 -0.00005 -0.00007 0.00019 -0.00014 0.00012 0.00190 0.00169 0.00162 0.00180 0.00158 0.00151 0.00171 0.00150 0.00142 0.00006 0.00029 0.00007 0.00031 -0.00003 0.00020 -0.00047 -0.00020 -0.00077 -0.00049 -0.00070 -0.00043 0.00024 0.00013 0.00018 0.00039 0.00028 0.00033 0.00017 0.00007 0.00011 0.00034 0.00024 0.00039 0.00050 0.00040 0.00055 0.00063 0.00053 0.00068 0.00055 0.00028 0.00029 0.00002 -0.00028 -0.00020 -0.00001 0.00008 -0.00029 -0.00027 -0.00001 0.00001 0.00100 0.00103 0.00094 0.00129 0.00133 0.00123 0.00125 0.00128 0.00119 -0.00050 -0.00055 -0.00047 -0.00030 -0.00036 -0.00028 -0.00036 -0.00041 -0.00033 -0.00002 -0.00010 -0.00010 -0.00019 -0.00002 -0.00001 -0.00004 -0.00002 0.00003 0.00002 0.00011 0.00010 3.64112 3.66187 2.39950 2.80430 2.79193 2.79154 2.59442 1.92631 1.93483 2.89842 2.94355 2.95615 2.88875 2.92307 2.92326 2.67397 2.67637 2.67599 2.91083 2.09244 2.09447 2.91542 2.09004 2.09038 2.09205 2.08754 2.08442 2.09208 2.08305 2.08729 2.66667 2.06950 2.66770 2.07169 2.12368 2.09380 2.67518 2.07023 2.07052 2.08757 2.11821 2.08840 2.08389 2.08785 2.11904 1.66362 1.95049 1.97562 1.94376 2.07189 2.08751 2.12344 1.82202 1.92369 1.95899 1.97315 1.89854 1.88822 1.81593 1.89311 1.89011 1.95861 1.95991 1.93970 2.05651 2.12806 2.09857 2.06522 2.12980 2.08817 2.00629 1.86077 1.88792 1.92830 1.91770 1.85609 1.93957 1.92304 1.90498 1.89219 1.92645 1.87658 1.92234 1.93249 1.93945 1.88191 1.88929 1.89682 1.92138 1.93786 1.93204 1.89314 1.88552 1.89256 2.14597 2.09102 2.04584 2.09168 2.08253 2.10866 2.09781 2.09560 2.08978 1.97723 1.94527 1.87342 1.90753 1.89424 1.86160 2.09619 2.09194 2.09505 2.09392 2.09349 2.09577 1.91486 1.98093 1.91439 1.88433 1.88469 1.88194 1.92950 1.90924 1.97272 1.88016 1.88454 1.88492 0.04701 -2.07690 2.10032 -0.03957 -2.12766 2.04859 -2.89145 1.23180 -0.80067 1.18018 -0.97976 -3.01223 0.99432 -1.11521 3.06185 -3.06011 1.11354 -0.99258 -1.04701 -3.11467 1.06771 3.02106 0.95340 -1.14740 0.01062 -3.10228 -3.10304 0.06724 -0.04468 3.10733 2.04626 -1.08492 -2.13909 1.01292 1.10205 -3.03798 -1.04797 -0.92952 1.21363 -3.07954 -3.03324 -0.89009 1.09993 2.91372 -0.25561 -1.36223 1.75162 0.78741 -2.38193 0.02135 -3.12250 2.06442 -1.07944 -2.01879 1.12054 -3.10907 -1.02919 1.08059 1.17779 -3.02551 -0.91574 -1.03312 1.04676 -3.12665 -3.13605 -1.03936 1.06367 -1.14081 0.95588 3.05891 1.06939 -3.11711 -1.01408 0.01630 -3.12308 -3.13552 0.00828 3.12430 -0.04374 -0.00662 3.10851 3.14072 0.00109 -0.00317 3.14040 3.10056 -1.08492 0.97193 0.99404 3.09175 -1.13459 -1.04859 1.04912 3.10597 3.06233 -1.04040 0.98348 0.94644 3.12689 -1.13241 -1.10477 1.07569 3.09957 -0.00016 3.13646 -3.11490 0.02173 -0.00358 -3.14061 3.13605 -0.00098 0.00525 -3.14091 -3.13137 0.00566 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000016 0.009380 0.001708 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.919513e-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 R44 R45 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 14 14 15 15 16 16 17 17 18 19 19 19 20 20 20 5 6 13 16 19 20 13 37 38 7 9 13 8 11 12 8 14 15 10 21 22 16 23 24 25 26 27 28 29 30 17 31 18 32 33 34 18 35 36 39 40 41 42 43 44 1.9268 1.9377 1.2698 1.484 1.4774 1.4772 1.3729 1.0194 1.0239 1.5338 1.5576 1.5644 1.5287 1.5468 1.547 1.415 1.4162 1.4161 1.5404 1.1073 1.1083 1.5428 1.106 1.1062 1.107 1.1047 1.103 1.1071 1.1023 1.1046 1.4111 1.0951 1.4117 1.0963 1.1238 1.108 1.4156 1.0955 1.0957 1.1047 1.1209 1.1051 1.1027 1.1048 1.1213 -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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 5 16 16 19 13 13 37 1 1 1 7 7 9 1 1 1 8 8 11 5 5 8 6 6 7 5 5 5 10 10 21 9 9 9 16 16 23 6 6 6 25 25 26 6 6 6 28 28 29 2 2 4 7 7 17 8 8 18 3 3 3 10 10 33 14 14 18 15 15 17 3 3 3 39 39 40 3 3 3 42 42 43 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 6 19 20 20 37 38 38 7 9 13 9 13 13 8 11 12 11 12 12 8 14 14 7 15 15 10 21 22 21 22 22 16 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 4 5 5 17 31 31 18 32 32 10 33 34 33 34 34 18 35 35 17 36 36 39 40 41 40 41 41 42 43 44 43 44 44 95.3214 111.78 113.2016 111.3748 118.7125 119.6144 121.6548 104.3923 110.2054 112.2556 113.0608 108.7674 108.1923 104.0455 108.4819 108.2886 112.2183 112.2835 111.1415 117.8294 121.9293 120.2387 118.326 122.0291 119.6448 114.9628 106.6213 108.1608 110.4832 109.863 106.3508 111.1257 110.1971 109.1419 108.4071 110.3797 107.5202 110.1397 110.7302 111.1209 107.8281 108.2473 108.675 110.0939 111.0241 110.6957 108.4733 108.032 108.434 122.9498 119.806 117.2235 119.8443 119.3206 120.8173 120.1951 120.0681 119.7367 113.2854 111.4623 107.3409 109.2881 108.5316 106.6604 120.1034 119.8577 120.0382 119.9717 119.9487 120.0791 109.7176 113.5034 109.683 107.9642 107.985 107.8226 110.5475 109.3946 113.0291 107.7313 107.9719 107.9969 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 6 6 6 5 5 5 19 19 19 20 20 20 16 16 16 20 20 20 16 16 16 19 19 19 37 37 38 38 1 1 9 9 13 13 1 1 1 7 7 7 13 13 13 1 1 7 7 9 9 1 1 11 11 12 12 1 1 1 8 8 8 12 12 12 1 1 1 8 8 8 11 11 11 5 5 14 14 5 5 8 8 6 6 7 7 5 5 5 21 21 21 22 22 22 9 9 9 23 23 23 24 24 24 7 7 31 31 8 8 32 32 14 14 35 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 17 17 17 5 5 5 6 6 6 16 16 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 20 13 13 13 13 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 14 14 14 14 15 15 15 15 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 7 9 13 8 11 12 10 33 34 10 33 34 39 40 41 39 40 41 42 43 44 42 43 44 2 5 2 5 8 14 8 14 8 14 10 21 22 10 21 22 10 21 22 2 4 2 4 2 4 7 15 7 15 7 15 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 6 15 6 15 17 31 17 31 18 32 18 32 16 23 24 16 23 24 16 23 24 3 33 34 3 33 34 3 33 34 18 35 18 35 17 36 17 36 15 36 15 2.6927 -118.9998 120.3318 -2.2806 -121.9243 117.3463 -165.5225 70.7252 -45.7295 67.7301 -56.0222 -172.4769 56.9342 -63.9387 175.395 -175.3333 63.7938 -56.8725 -59.8173 -178.292 61.3392 173.2215 54.7468 -65.622 0.6125 -177.7303 -177.8579 3.7993 -2.5421 178.0396 117.246 -62.1723 -122.5529 58.0288 63.0338 -174.1607 -60.1368 -53.3604 69.445 -176.531 -173.8896 -51.0841 62.9398 166.9406 -14.6621 -78.0542 100.3431 45.1167 -136.4859 1.2506 -178.8949 118.3264 -61.819 -115.6279 64.2266 -178.1505 -58.9757 61.9029 67.4598 -173.3655 -52.4869 -59.2037 59.9711 -179.1503 -179.7019 -59.565 60.9213 -65.3921 54.7448 175.231 61.2355 -178.6276 -58.1414 0.9024 -178.9557 -179.6691 0.4728 179.0256 -2.4951 -0.3789 178.1003 179.9664 0.0783 -0.1809 179.931 177.5913 -62.2209 55.6336 56.8802 177.068 -65.0775 -60.1512 60.0366 177.8911 175.487 -59.5788 56.3765 54.244 179.1782 -64.8665 -63.2782 61.6561 177.6113 -0.0083 179.7119 -178.4643 1.2558 -0.2039 -179.9434 179.6845 -0.0549 0.2991 -179.9618 -179.4206 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 268.24899999999985 AuxInfo=1/0/N:11,12,19,20,18,17,10,15,14,9,16,8,7,13,6,5,4,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,8.3,9.3,12.3,13.3,14.3,19.1/rA:44SO1NNCCC3C3CCCCC3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s5;s6s7;s5;s9;s6;s6;s2s4s5;s7;s8;s3s10;s14;s15s17;s3;s3;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s16;s17;s18;s4;s4;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.649705 0.000000 5.261087 6.473581 0.000000 2.962964 2.300895 7.364064 0.000000 1.835854 2.391858 4.971722 2.409604 0.000000 1.845391 4.922965 5.655139 3.717650 2.727744 0.000000 2.683480 3.450071 5.291582 2.936762 1.506805 2.474210 0.000000 2.687556 4.630505 5.633582 3.571231 2.470009 1.512019 1.405193 0.000000 2.744812 2.723466 3.801579 3.733192 1.528269 3.784772 2.521841 3.540247 0.000000 3.075747 4.237675 2.451032 4.917362 2.520822 3.688918 3.020722 3.585766 1.526342 0.000000 2.739632 5.644428 7.153930 3.892715 3.820020 1.531987 3.558774 2.521149 5.094929 5.180155 0.000000 2.741689 6.080693 5.066325 5.176112 3.758716 1.531946 3.521593 2.515984 4.357184 3.697996 2.526325 0.000000 2.675756 1.228551 6.251391 1.374905 1.500650 3.767837 2.491390 3.515674 2.491385 3.843586 4.434143 5.026978 0.000000 4.049177 3.803668 5.768821 3.626858 2.564389 3.775837 1.397526 2.427822 3.174373 3.735944 4.746630 4.713846 3.144881 0.000000 4.055545 5.787103 6.379144 4.626326 3.769826 2.571763 2.425459 1.397633 4.730145 4.623989 3.157280 3.180097 4.707917 2.800583 0.000000 4.479643 5.095020 1.458193 6.215720 3.875643 5.185350 4.412658 5.057786 2.515464 1.527691 6.680041 4.996989 5.004629 4.859995 5.980997 0.000000 5.054968 5.146994 6.497041 4.664404 3.827503 4.303301 2.415512 2.793912 4.459948 4.738166 5.104876 5.092156 4.433885 1.394754 2.419969 5.813013 0.000000 5.057417 5.997640 6.774889 5.086185 4.295786 3.835173 2.791410 2.416803 5.100677 5.113288 4.449727 4.460252 5.077059 2.419261 1.395180 6.312020 1.395640 0.000000 6.605813 7.449502 1.464021 8.601355 6.239026 7.109870 6.625181 7.062348 4.917784 3.758445 8.604692 6.503758 7.405021 6.972049 7.777860 2.402659 7.695056 8.070210 0.000000 5.578872 6.959368 1.463925 7.581673 5.190296 5.505632 5.082199 5.249266 4.268432 2.858870 7.001914 4.816607 6.579932 5.387756 5.694579 2.402621 5.821204 5.964359 2.402648 0.000000 3.734750 2.728696 4.079438 4.096765 2.172771 4.589639 2.786143 4.021918 1.098397 2.156322 5.883582 5.208964 2.794999 2.923426 5.030224 2.720482 4.203073 5.100354 5.024516 4.429364 0.000000 2.983763 2.595215 4.079382 3.960011 2.175356 4.415461 3.473276 4.435307 1.099214 2.152252 5.612688 4.964036 2.684305 4.173515 5.707925 2.737314 5.503912 6.151945 5.023142 4.860560 1.752278 0.000000 2.646735 4.678479 2.631124 5.064027 2.811655 3.315381 3.433955 3.658175 2.186593 1.093543 4.748544 3.079006 4.151400 4.425862 4.769242 2.121262 5.376132 5.520155 3.987889 3.161344 3.081332 2.517484 0.000000 3.396700 4.689322 2.717186 5.078369 2.717170 3.451902 2.619796 3.031441 2.136528 1.092616 4.975054 3.398448 4.140964 3.169895 3.829303 2.163989 3.936847 4.218356 4.081777 2.520666 2.493583 3.044503 1.774305 0.000000 3.735343 6.559221 7.658447 4.757055 4.652898 2.180453 4.090204 2.832383 5.895243 5.837524 1.096549 2.782456 5.333528 5.111203 2.962794 7.319812 5.176570 4.260638 9.120464 7.316057 6.613399 6.519839 5.437754 5.459193 0.000000 2.927081 6.100390 7.445822 4.409493 4.391817 2.187600 4.423491 3.478670 5.563209 5.593517 1.096559 2.789883 4.949448 5.697932 4.195587 7.031923 6.153670 5.519163 8.864725 7.435918 6.465004 5.910608 4.978122 5.546747 1.760831 0.000000 2.970950 5.209345 7.754758 3.181872 3.756644 2.197452 3.522406 2.761236 5.197190 5.582003 1.095689 3.495680 4.007503 4.590741 3.399930 7.102830 4.993170 4.493495 9.190447 7.647824 5.889557 5.679602 5.289834 5.416280 1.757958 1.774300 0.000000 3.735437 6.950218 5.714724 5.876971 4.605800 2.178150 4.063854 2.832837 5.261963 4.548287 2.771900 1.096820 5.849435 5.089043 2.994509 5.794470 5.173683 4.280976 7.130396 5.217450 6.015005 5.962118 4.030198 4.047235 2.576910 3.123541 3.783464 0.000000 2.988449 6.007506 4.018755 5.504083 3.656526 2.199187 3.456106 2.746705 3.879837 2.915357 3.496142 1.094889 5.082583 4.527156 3.422142 4.074197 4.959908 4.496607 5.453607 3.727133 4.672578 4.532602 2.344468 2.559907 3.786809 3.814114 4.362813 1.754937 0.000000 2.922002 6.510570 5.383141 5.605115 4.329307 2.188548 4.388537 3.474767 4.862799 4.196106 2.798307 1.096452 5.496637 5.665959 4.216722 5.387522 6.141620 5.529868 6.756653 5.341656 5.826902 5.265715 3.347736 4.130765 3.149456 2.614370 3.815987 1.761121 1.774852 0.000000 4.549883 3.375091 5.892487 3.774099 2.811899 4.638225 2.164215 3.417239 3.099940 3.922125 5.629947 5.587334 3.069893 1.086212 3.886732 4.818805 2.148774 3.399470 6.951793 5.656159 2.515894 3.983308 4.763423 3.540737 6.093175 6.523227 5.389927 6.062075 5.310562 6.479831 0.000000 4.561860 6.722333 6.918245 5.377742 4.634168 2.820225 3.415617 2.164490 5.607863 5.344016 3.068017 3.118257 5.589241 3.886589 1.086093 6.692106 3.399278 2.148048 8.330647 6.164348 6.006798 6.541896 5.319175 4.551969 2.518980 4.023379 3.490489 2.585553 3.549711 4.069996 4.972682 0.000000 5.134067 5.086581 2.119288 6.421002 4.157292 5.781398 4.547968 5.384383 2.741684 2.163726 7.279256 5.742258 5.146819 4.677267 6.197243 1.098185 5.593744 6.286590 2.666537 2.699479 2.485793 3.063409 3.040737 2.513337 7.887956 7.747442 7.601876 6.471248 4.826747 6.262108 4.445227 7.006413 0.000000 4.613334 5.010923 2.097229 6.335382 4.156860 5.647377 5.002878 5.705971 2.731896 2.147126 7.066547 5.523475 5.085416 5.551590 6.768146 1.097378 6.636488 7.176788 2.639162 3.354981 3.033739 2.493310 2.454190 3.058735 7.816228 7.293729 7.445165 6.427219 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6.196297 3.963549 5.490911 4.499698 5.225395 2.542885 1.542836 7.000668 5.387865 5.061744 4.849691 6.128085 0.000000 5.148505 4.465886 6.550836 5.291545 3.868085 4.359285 2.446675 2.831116 4.505795 4.706280 5.158034 5.161426 4.401620 1.411149 2.448202 5.810806 0.000000 5.150183 5.460958 6.924177 5.784427 4.359074 3.867288 2.825975 2.451308 5.174142 5.146191 4.483459 4.499176 5.108425 2.449352 1.411697 6.385431 1.415646 0.000000 6.857675 7.592546 1.477387 8.581639 6.371056 7.486410 6.826022 7.355253 4.973378 3.825713 9.005459 6.984040 7.492670 7.120468 8.098592 2.451913 7.886078 8.343289 0.000000 6.179932 7.055282 1.477200 8.039494 5.564827 6.205924 5.472585 5.794170 4.508322 3.090898 7.736482 5.646340 6.887440 5.609722 6.211652 2.472169 6.041400 6.327022 2.440413 0.000000 3.829289 2.466045 4.185929 3.954163 2.153847 4.761543 2.862247 4.134248 1.107295 2.189214 6.028631 5.446092 2.633693 2.978448 5.160496 2.772313 4.290814 5.224858 5.161362 4.676465 0.000000 3.013277 3.129888 4.148439 3.677960 2.175037 4.510927 3.512424 4.474504 1.108323 2.182052 5.718737 5.075718 2.759209 4.223591 5.761285 2.789322 5.566180 6.218500 5.024023 5.072139 1.773545 0.000000 2.913514 4.976120 2.726098 5.167899 2.891300 3.555149 3.439815 3.724758 2.184585 1.105991 5.038648 3.347735 4.328668 4.357645 4.798578 2.163605 5.302262 5.488863 4.015079 3.414387 3.104629 2.523440 0.000000 3.696189 4.567745 2.825923 5.329290 2.824228 3.784413 2.691453 3.213877 2.171158 1.106179 5.307644 3.807251 4.215423 3.099483 3.963199 2.189206 3.871134 4.246007 4.241655 2.818552 2.549766 3.090760 1.784224 0.000000 3.839090 6.636236 8.114876 5.344887 4.781758 2.190261 4.143306 2.869745 6.056812 6.116817 1.107045 2.793951 5.554457 5.165999 2.975155 7.632034 5.220455 4.282859 9.546881 8.059447 6.767774 6.624459 5.696301 5.777100 0.000000 3.000102 6.439370 7.949468 4.759372 4.516567 2.196019 4.474279 3.507770 5.731777 5.921451 1.104681 2.808203 5.209787 5.759307 4.218044 7.388256 6.211521 5.559399 9.279697 8.213052 6.606753 6.011302 5.316395 5.908792 1.787373 0.000000 3.033291 5.318080 8.130363 3.723606 3.841742 2.199720 3.539958 2.765877 5.315494 5.815896 1.103026 3.517144 4.198927 4.616812 3.406207 7.347750 5.021388 4.514033 9.511750 8.289173 5.960724 5.749757 5.531318 5.673166 1.790785 1.793686 0.000000 3.836611 7.046076 6.217910 6.325240 4.724982 2.189858 4.106345 2.853426 5.420458 4.828292 2.809782 1.107067 6.053476 5.131079 2.976975 6.144842 5.196988 4.274018 7.623163 6.026440 6.227328 6.058197 4.238264 4.393451 2.596387 3.176249 3.816412 0.000000 3.005117 6.168215 4.527374 5.757967 3.740616 2.198115 3.512636 2.782151 4.014556 3.199942 3.515601 1.102297 5.249142 4.611048 3.468093 4.436242 5.051061 4.570253 5.916229 4.566844 4.900975 4.581084 2.491706 2.964547 3.813177 3.814935 4.369257 1.792765 0.000000 3.013923 6.896243 6.025773 5.864458 4.487008 2.195660 4.467195 3.509561 5.089181 4.609124 2.793097 1.104564 5.770293 5.757859 4.227855 5.870842 6.216668 5.568139 7.311250 6.253666 6.089090 5.414562 3.736848 4.594417 3.128203 2.595777 3.814215 1.789611 1.790289 0.000000 4.605936 2.556249 5.868589 4.109225 2.785838 4.701124 2.173503 3.441282 3.089333 3.830425 5.682613 5.677199 2.912323 1.095141 3.923496 4.745077 2.184972 3.446981 7.034805 5.768297 2.510172 4.018842 4.666462 3.412013 6.144579 6.575196 5.401167 6.115245 5.401201 6.581862 0.000000 4.625750 6.454003 7.226361 6.034065 4.707615 2.797711 3.442317 2.182354 5.703826 5.481561 3.057628 3.097719 5.694743 3.924957 1.096291 6.880825 3.440160 2.174865 8.702157 6.759391 6.151868 6.594941 5.379988 4.733428 2.501384 4.020967 3.486608 2.534893 3.576645 4.037838 5.019747 0.000000 5.385128 4.982694 2.164598 6.377177 4.233045 6.091041 4.648809 5.570216 2.782676 2.188297 7.584244 6.154507 5.120289 4.675250 6.371588 1.123780 5.607296 6.387777 2.828189 2.736107 2.544995 3.142379 3.094309 2.538216 8.191777 8.082229 7.818618 6.847419 5.238282 6.750836 4.364797 7.225277 0.000000 4.829239 5.296226 2.099999 6.174607 4.221262 5.912101 5.073746 5.841704 2.738579 2.166696 7.354384 5.858333 5.148488 5.549657 6.891825 1.107979 6.644956 7.245671 2.560469 3.398672 3.050746 2.522029 2.510958 3.091104 8.096179 7.615898 7.664987 6.730903 4.972030 6.176248 5.360123 7.637578 1.790098 0.000000 6.176576 4.929775 7.099544 6.047908 4.752130 5.454710 3.439281 3.926609 5.234357 5.450168 6.217721 6.224682 5.109627 2.175033 3.440848 6.373810 1.095513 2.181021 8.349775 6.482079 4.820801 6.288291 6.161769 4.596723 6.236568 7.282351 6.023114 6.215534 6.060238 7.290920 2.517694 4.344444 5.996735 7.238435 0.000000 6.179016 6.469263 7.699339 6.803834 5.454652 4.750598 3.921644 3.443368 6.234541 6.113149 5.208331 5.232103 6.168769 3.441933 2.176633 7.281902 2.181589 1.095669 9.100833 6.944901 6.245460 7.292155 6.443032 5.148209 4.805176 6.278397 5.264225 4.806258 5.337659 6.290855 4.354062 2.502460 7.248517 8.195586 2.513185 0.000000 3.999222 2.559041 8.347966 1.019382 3.444966 5.097915 4.235425 4.997854 4.490760 5.910123 5.195645 6.523568 2.066082 4.773022 6.077087 7.006951 5.890078 6.465675 9.389666 8.920101 4.611978 4.423345 6.128229 6.232109 6.112291 5.541613 4.403356 7.284443 6.772964 6.838606 4.618218 6.836430 7.095884 6.934605 6.534639 7.440391 0.000000 2.421958 3.228869 7.523764 1.023873 2.643499 3.569659 3.493594 3.882846 3.916819 5.068705 3.642552 4.935518 2.079048 4.501085 5.105333 6.351197 5.585109 5.841615 8.668977 8.100674 4.442061 3.892146 5.006640 5.399634 4.664088 3.859586 3.032463 5.744002 5.293554 5.131919 4.698035 5.713664 6.697318 6.318483 6.457104 6.849830 1.784081 0.000000 6.765332 7.583366 2.122332 8.441440 6.416900 7.641994 7.101553 7.668532 4.988712 4.029937 9.113490 7.191663 7.445003 7.526082 8.560648 2.679582 8.432521 8.911247 1.104698 3.395601 5.261721 4.794739 4.091828 4.687954 9.752283 9.283678 9.593941 7.944626 6.178441 7.387163 7.396441 9.171464 3.191206 2.307760 8.958868 9.743534 9.218082 8.503635 0.000000 7.489906 7.645007 2.181741 8.906270 6.739604 8.134544 7.149284 7.825739 5.273044 4.290127 9.669097 7.763954 7.729651 7.239479 8.516522 2.799433 7.982284 8.588053 1.120919 2.786653 5.224778 5.364297 4.719721 4.622773 10.209710 10.026692 10.093176 8.380440 6.700950 8.185674 7.014177 9.202976 2.718378 2.958343 8.311117 9.318073 9.648743 9.114163 1.800179 0.000000 7.554062 8.597172 2.122232 9.494529 7.221214 8.022370 7.574029 7.952632 5.905322 4.626280 9.528034 7.328450 8.433906 7.893317 8.597650 3.406122 8.542913 8.874604 1.105144 2.667038 6.156852 5.995226 4.665121 4.921226 9.991490 9.766397 10.127466 7.873125 6.242171 7.606254 7.899987 9.099310 3.832246 3.578339 9.009007 9.557294 10.339949 9.513451 1.787630 1.798919 0.000000 5.540650 6.662742 2.131113 7.492020 4.982975 5.309644 4.679045 4.843925 4.188387 2.758715 6.814801 4.742459 6.387582 4.865534 5.166818 2.739985 5.188436 5.329956 3.399013 1.102742 4.446876 4.913495 3.021316 2.174606 7.063122 7.350032 7.390642 5.035686 3.700100 5.451929 5.198859 5.675112 3.083584 3.762249 5.712455 5.935134 8.404987 7.498444 4.230427 3.818348 3.650935 0.000000 6.973699 8.138329 2.118190 9.027415 6.544359 6.885588 6.414256 6.578534 5.532381 4.058355 8.382862 6.115392 7.918787 6.592902 6.898292 3.418609 6.913258 7.058365 2.645796 1.104844 5.764076 6.041420 4.183417 3.794557 8.630265 8.801498 9.029740 6.393819 5.029849 6.641181 6.817843 7.316813 3.755954 4.208233 7.344577 7.581195 9.932990 9.022297 3.643563 3.080478 2.391465 1.782927 0.000000 6.788175 7.026878 2.176130 8.303208 5.876799 6.830891 5.705842 6.201193 4.764173 3.557847 8.357371 6.446658 7.055167 5.569742 6.532461 2.797810 5.939280 6.409018 2.794534 1.121347 4.667424 5.386265 4.149515 3.193966 8.671658 8.928388 8.808726 6.794744 5.407828 7.146738 5.576490 7.178266 2.588515 3.752920 6.199351 6.976528 9.116493 8.493122 3.812491 2.676179 3.128529 1.799038 1.801017 0.000000 0.3724819 0.2123854 0.1980574 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= 251 251 251 251 252 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 14878 NPrTT= 73644 LenC2= 13391 LenP2D= 41790. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 4.86D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 248 249 250 250 250 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1205.25191824093 -1205.28197014102 -0.030051900091 -1205.54992163067 -0.267951489644 -1203.90055658829 1.649365042379 -1205.50831877740 -1.607762189110 -1205.70603333597 -0.197714558574 -1205.71061011672 -0.004576780748 -1205.71118606821 -0.000575951487 -1205.71160073174 -0.000414663531 -1205.71161235003 -0.000011618296 -1205.71165556185 -0.000043211819 -1205.71165676442 -0.000001202571 -1205.71165606646 0.000000697965 -1205.71165736149 -0.000001295033 -1205.71165742405 -0.000000062562 -1205.71165742583 -0.000000001775 -1205.71165742601 -0.000000000181 -1205.71165742603 -0.000000000018 -1205.71165743 18 1.201840132112e+03 -6.473030455082e+03 2.241689217318e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218318 IEndB= 218318 NGot= 402653184 MDV= 402517299 LenX= 402517299 LenY= 402451322 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. 8.26570381e-01 -1.61523332e+00 1.86805957e-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 43 44 16 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 1 1 1 1 1 1 1 1 1 1 -0.004194521 0.014775506 -0.034182797 -0.012556867 0.046485166 0.023207832 -0.007273088 -0.004838751 -0.005523410 0.015676832 0.006223088 0.005806402 -0.015954053 -0.001058178 0.010862293 0.003306069 -0.018191419 -0.004725496 0.002456655 -0.002835963 -0.004592045 -0.001303422 0.005295867 -0.002132772 -0.010324474 -0.000682078 -0.003008985 -0.006483459 0.007314549 0.008108143 0.005388541 -0.006034680 -0.003826041 -0.002123993 -0.010583195 -0.003139168 0.026306034 -0.020324638 -0.012056686 -0.003389495 0.007988207 0.005490818 0.002166487 -0.006460621 -0.006446590 0.010101039 0.000449464 -0.009424775 0.000072295 0.000317948 0.011076662 0.003910939 -0.010524039 0.003520175 -0.004294395 -0.000077340 -0.009840065 -0.005114549 -0.012727981 -0.010372994 0.002590102 0.001166899 0.005669340 0.003177512 0.004824089 -0.002059086 0.002879026 -0.000153321 -0.005718054 0.001582673 -0.007009034 0.002433995 0.001448275 -0.007405928 0.000858710 -0.001468235 0.002669403 -0.004679706 0.002805047 0.004680804 0.002363460 0.003879755 -0.007139664 0.000355768 -0.003424455 0.003957806 0.002658118 -0.000457567 0.002993728 -0.004860843 -0.001833556 0.006081162 0.002762513 0.001611664 -0.004850878 -0.004799923 -0.001085945 0.002661990 0.016212941 -0.003191003 0.005028915 -0.003127451 0.000445482 -0.000396536 0.006280915 0.002086111 -0.005434811 0.002539162 -0.000554216 0.005831836 0.002916299 -0.003194113 -0.003887393 -0.003213271 0.000277665 0.006160085 -0.001937623 -0.004431760 0.002023070 0.014614493 -0.002877261 -0.005380411 -0.001322689 0.006642999 0.000576470 -0.000464586 -0.006523603 -0.001648796 -0.000994597 0.003242828 0.000139606 0.014711611 0.046485166 0.008672079 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1205.74049486935 -1205.74050172374 -0.000006854394 -1205.74046284920 0.000038874547 -1205.74046304513 -0.000000195932 -1205.74046374409 -0.000000698962 -1205.74046486400 -0.000001119909 -1205.74046516416 -0.000000300161 -1205.74046517284 -0.000000008678 -1205.74046517316 -0.000000000324 -1205.74046517329 -0.000000000122 -1205.74046517332 -0.000000000034 -1205.74046517 11 1.200404852235e+03 -6.371783352372e+03 2.192085132651e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218318 IEndB= 218318 NGot= 402653184 MDV= 402517299 LenX= 402517299 LenY= 402451322 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.077183 -18.732822 -14.018663 -13.980578 -10.005426 -9.957688 -9.957061 -9.923746 -9.922322 -9.912344 -9.911549 -9.909533 -9.909248 -9.906216 -9.902649 -9.901497 -9.898191 -9.895931 -9.894511 -9.881088 -7.678456 -5.701447 -5.697173 -5.687926 -0.945294 -0.828052 -0.825939 -0.804121 -0.751640 -0.738181 -0.690124 -0.671451 -0.660676 -0.628965 -0.627541 -0.626617 -0.596514 -0.555977 -0.552208 -0.546241 -0.509740 -0.505571 -0.502093 -0.486072 -0.448939 -0.425617 -0.418309 -0.416637 -0.414093 -0.410237 -0.398928 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3.001934 3.380145 5.184116 13.892256 13.835803 13.860049 29.801419 57.409873 57.400774 57.394242 57.410283 57.407222 57.402424 57.404276 57.397475 57.398107 57.401994 57.392134 57.392394 57.394483 57.375945 57.402840 57.392501 80.073364 80.072062 105.843386 495.348442 1.200404852235D+03 PT8117S Tue May 2 19:54:18 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 S 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 H H H H H H H H H H 0.276699 -0.217765 -0.034798 -0.582151 -0.533221 -0.377354 0.394870 0.444357 -0.463100 -0.346551 -0.676999 -0.689190 0.219675 -0.407848 -0.435819 -0.414934 -0.248586 -0.257299 -0.640950 -0.661892 0.218255 0.247091 0.235389 0.228424 0.215006 0.240990 0.219963 0.207232 0.262833 0.236283 0.265035 0.251103 0.178081 0.228455 0.236341 0.234495 0.323105 0.326749 0.230072 0.189661 0.225826 0.237601 0.219273 0.195592 0.00000 -9.95769 -9.95706 -9.92375 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22.66332 22.67664 22.69493 22.70703 22.73050 22.80256 31.46534 31.54204 41.57405 191.80100 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.07718 -18.73282 -14.01866 -13.98058 -10.00543 -9.95769 -9.95706 -9.92375 -9.92232 -9.91234 -9.91155 -9.90953 -9.90925 -9.90622 -9.90265 -9.90150 -9.89819 -9.89593 -9.89451 -9.88109 -7.67846 -5.70145 -5.69717 -5.68793 -0.94529 -0.82805 -0.82594 -0.80412 -0.75164 -0.73818 -0.69012 -0.67145 -0.66068 -0.62896 -0.62754 -0.62662 -0.59651 -0.55598 -0.55221 -0.54624 -0.50974 -0.50557 -0.50209 -0.48607 -0.44894 -0.42562 -0.41831 -0.41664 -0.41409 -0.41024 -0.39893 -0.39188 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H 1S 2S 44 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 0.74106 1.22731 0.97854 1.00715 1.06141 0.91274 1.80906 1.79326 1.79253 0.20944 0.21236 0.21262 0.83265 0.62535 0.61432 0.88454 0.47562 0.47367 1.13251 0.85919 0.97078 0.86386 1.19830 1.14454 1.03656 0.43135 0.38591 0.25218 1.15941 0.83092 0.83330 0.73430 0.90058 0.90889 1.19587 0.06683 0.06603 0.38057 1.15914 0.83125 0.82796 0.72348 1.04109 1.06972 1.02904 0.31605 0.35252 0.24335 1.17448 0.81374 0.70517 0.82702 0.89249 0.87919 0.76140 0.15761 0.07792 0.16235 1.17450 0.81386 0.70743 0.79461 0.87126 0.76776 0.88027 0.09268 0.14413 0.07547 1.17439 0.81373 0.75162 0.42418 0.79808 0.86329 0.92348 0.17736 -0.09932 -0.15313 1.17439 0.81376 0.75440 0.40646 0.79511 0.90560 0.88610 0.16050 -0.12605 -0.22624 1.17430 0.81414 0.72250 0.64359 0.82455 0.89544 0.93450 0.04712 0.14317 0.20152 1.17426 0.81414 0.72198 0.62903 0.85559 0.88404 0.92988 0.03106 0.14272 0.16991 1.17428 0.81424 0.72700 0.68404 0.85861 0.92470 0.91567 0.13100 0.22663 0.21045 1.17427 0.81424 0.72618 0.69147 0.90154 0.88641 0.91310 0.19596 0.15426 0.20785 1.17459 0.81393 0.78803 0.24677 0.80865 0.81969 0.83075 0.11237 0.13098 0.03575 1.17437 0.81396 0.75273 0.56317 0.77533 0.92286 0.92033 0.22038 0.11712 0.10007 1.17436 0.81400 0.75066 0.55144 0.78883 0.90734 0.92489 0.23977 0.15554 0.11142 1.17437 0.81417 0.73076 0.63399 0.84581 0.85426 0.91705 0.04301 0.11432 0.23692 1.17441 0.81412 0.75370 0.54463 0.77304 0.89290 0.93980 0.21370 0.00559 0.14625 1.17441 0.81413 0.75413 0.54043 0.77607 0.91336 0.91523 0.23101 0.13100 0.00555 1.17431 0.81431 0.73472 0.68139 0.81199 0.92630 0.93238 0.10827 0.21577 0.21733 1.17430 0.81434 0.73345 0.69166 0.94930 0.83627 0.88928 0.22587 0.12617 0.18488 0.50801 0.25349 0.51244 0.26703 0.50989 0.27342 0.51530 0.26752 0.50963 0.27968 0.50970 0.26185 0.50950 0.25386 0.50966 0.28228 0.51018 0.23566 0.50973 0.26163 0.51058 0.20998 0.51645 0.24443 0.51041 0.31390 0.51630 0.27337 0.51549 0.25397 0.51583 0.25656 0.48865 0.18251 0.47852 0.19072 0.51397 0.26021 0.50883 0.30619 0.51340 0.26729 0.51533 0.25282 0.51345 0.26884 0.50809 0.30756 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 43 44 S 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 H H H H H H H H H H 0.136373 -0.275180 -0.076700 -0.593592 -0.451367 -0.321964 0.326322 0.455963 -0.400821 -0.352595 -0.666621 -0.665276 0.238505 -0.360317 -0.418249 -0.364652 -0.258145 -0.255331 -0.616765 -0.625509 0.238504 0.220529 0.216688 0.217183 0.210690 0.228450 0.236638 0.208060 0.254163 0.228635 0.279441 0.239124 0.175692 0.210323 0.230546 0.227610 0.328840 0.330755 0.225826 0.184982 0.219313 0.231855 0.217717 0.184355 0.00000 5.14791510e-01 -8.65914396e-01 -5.19337835e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3085 -2.2009 -1.3200 2.8807 -119.0951 -124.9128 -129.3846 -1.3479 -9.0300 -6.8982 5.3691 -0.4486 -4.9205 -1.3479 -9.0300 -6.8982 -0.2427 -6.8135 52.9072 31.0020 25.6906 9.2079 16.2874 -22.4858 -10.9617 -10.0566 -4779.5415 -2070.6080 -1699.8074 142.8185 96.2371 48.2255 -108.3379 160.0103 -43.4588 -1028.9081 -1153.0663 -681.7165 -45.3151 34.1432 -40.1518 0 -1205.7404652 6.452E-9 2.384E-5 3.9917848,-0.3335455,-3.6582394,-1.0020964,-6.7135976,-5.1286123 C01 [X(C16H24N2O1S1)] 0.5147915 -0.8659144 -0.5193378 @ 0.000023057 0.000060365 -0.000064768 -0.000028552 0.000001875 -0.000026786 0.000041093 -0.000014442 -0.000037925 0.000019909 -0.000015168 -0.000041275 -0.000016485 0.000057352 0.000044169 -0.000024464 -0.000112992 0.000031806 0.000015543 -0.000009964 -0.000018928 -0.000005477 0.000037159 -0.000036182 0.000018398 0.000037292 -0.000054926 -0.000004630 -0.000009206 0.000033227 -0.000000708 0.000034227 -0.000007689 0.000037464 0.000070548 -0.000012624 0.000029232 -0.000037614 0.000021370 0.000003502 -0.000020355 0.000023846 0.000003951 -0.000013602 0.000002393 -0.000005161 -0.000011059 0.000028631 -0.000009128 0.000013270 0.000003475 0.000003327 -0.000008163 -0.000012819 -0.000006333 -0.000003021 0.000027768 0.000003862 0.000017890 0.000011836 -0.000015576 0.000003566 0.000007909 -0.000000278 0.000017644 0.000021087 0.000016013 -0.000003270 -0.000003504 0.000000227 -0.000032626 0.000014830 0.000010850 -0.000025341 -0.000004474 -0.000014971 0.000004444 -0.000014085 0.000013691 0.000015446 0.000011193 0.000000148 -0.000029678 -0.000002357 -0.000026373 0.000006511 0.000009012 -0.000003508 -0.000006478 -0.000006026 0.000002775 0.000001062 0.000000663 0.000003484 -0.000008466 -0.000011939 -0.000018079 0.000011332 0.000032345 -0.000000470 0.000019008 -0.000016341 0.000005496 -0.000007058 0.000008496 0.000007201 -0.000010065 0.000000717 -0.000029045 -0.000023267 0.000003196 -0.000045044 0.000011510 0.000027599 0.000000218 0.000008002 -0.000007450 -0.000000275 0.000008751 0.000022696 -0.000010863 -0.000006981 -0.000004352 0.000014219 -0.000017409 -0.000017516 -0.000016549 -0.000012634 -0.000003945 0.000008308 0.000001603 0.000017647 268.24899999999985 AuxInfo=1/0/N:11,12,19,20,18,17,10,15,14,9,16,8,7,13,6,5,4,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,8.3,9.3,12.3,13.3,14.3,19.1/rA:44SO1NNCCC3C3CCCCC3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s5;s6s7;s5;s9;s6;s6;s2s4s5;s7;s8;s3s10;s14;s15s17;s3;s3;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s16;s17;s18;s4;s4;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000033321 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C16H24N2OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 268.24899999999985 0 1 AuxInfo=1/0/N:11,12,19,20,18,17,10,15,14,9,16,8,7,13,6,5,4,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,8.3,9.3,12.3,13.3,14.3,19.1/rA:44SO1NNCCC3C3CCCCC3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s5;s6s7;s5;s9;s6;s6;s2s4s5;s7;s8;s3s10;s14;s15s17;s3;s3;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s16;s17;s18;s4;s4;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6202.inp" -scrdir="/scratch/" chk=000033321-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000033321 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 32 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 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 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 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| 0.000272 0.000058 0.108965 0.025521 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.124674e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1773.5528834696 256 588 256 79 79 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 44 44 44 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 0 0 268.24899999999985 AuxInfo=1/0/N:11,12,19,20,18,17,10,15,14,9,16,8,7,13,6,5,4,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,8.3,9.3,12.3,13.3,14.3,19.1/rA:44SO1NNCCC3C3CCCCC3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s5;s6s7;s5;s9;s6;s6;s2s4s5;s7;s8;s3s10;s14;s15s17;s3;s3;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s16;s17;s18;s4;s4;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.096283 0.000000 5.619720 6.610477 0.000000 2.999600 2.322404 7.482080 0.000000 1.926777 2.456555 5.137892 2.509472 0.000000 1.937697 5.087182 6.078456 4.140897 2.856510 0.000000 2.744853 3.145122 5.456710 3.383868 1.533817 2.528234 0.000000 2.743978 4.443054 5.905838 4.105174 2.526120 1.528708 1.415012 0.000000 2.865637 2.880158 3.877517 3.671019 1.557639 3.948037 2.578859 3.623173 0.000000 3.344404 4.342688 2.528389 5.012457 2.612331 3.972044 3.078546 3.720723 1.540394 0.000000 2.836802 5.830151 7.611466 4.389712 3.950212 1.546780 3.612584 2.552985 5.261686 5.477832 0.000000 2.833563 6.303745 5.598489 5.533527 3.898264 1.546970 3.592853 2.554119 4.544824 4.033785 2.551802 0.000000 2.905727 1.269779 6.394756 1.372903 1.564444 3.990596 2.518749 3.610057 2.528897 3.944094 4.672827 5.261884 0.000000 4.127831 3.161044 5.817799 4.125307 2.579933 3.839761 1.416247 2.454887 3.203075 3.696492 4.806740 4.795597 3.084817 0.000000 4.129114 5.449646 6.629208 5.279748 3.835346 2.576488 2.447376 1.416054 4.815050 4.726535 3.173946 3.195548 4.786789 2.828678 0.000000 4.741434 5.196000 1.483991 6.196297 3.963549 5.490911 4.499697 5.225395 2.542885 1.542836 7.000668 5.387865 5.061743 4.849691 6.128085 0.000000 5.148505 4.465886 6.550836 5.291545 3.868084 4.359285 2.446675 2.831116 4.505795 4.706280 5.158034 5.161425 4.401619 1.411148 2.448202 5.810806 0.000000 5.150183 5.460958 6.924177 5.784426 4.359073 3.867288 2.825974 2.451307 5.174141 5.146191 4.483458 4.499176 5.108425 2.449351 1.411696 6.385431 1.415646 0.000000 6.857675 7.592546 1.477387 8.581639 6.371055 7.486410 6.826021 7.355253 4.973378 3.825713 9.005459 6.984039 7.492670 7.120467 8.098592 2.451912 7.886078 8.343289 0.000000 6.179932 7.055281 1.477199 8.039493 5.564827 6.205924 5.472584 5.794169 4.508321 3.090898 7.736481 5.646339 6.887439 5.609722 6.211652 2.472169 6.041400 6.327022 2.440413 0.000000 3.829290 2.466045 4.185929 3.954163 2.153848 4.761544 2.862247 4.134249 1.107295 2.189214 6.028632 5.446092 2.633693 2.978448 5.160497 2.772313 4.290814 5.224858 5.161362 4.676465 0.000000 3.013277 3.129888 4.148440 3.677959 2.175037 4.510927 3.512424 4.474504 1.108324 2.182052 5.718737 5.075718 2.759209 4.223592 5.761286 2.789322 5.566180 6.218500 5.024023 5.072140 1.773546 0.000000 2.913515 4.976121 2.726098 5.167899 2.891300 3.555149 3.439815 3.724758 2.184585 1.105991 5.038648 3.347734 4.328668 4.357645 4.798578 2.163605 5.302262 5.488863 4.015078 3.414387 3.104630 2.523441 0.000000 3.696189 4.567745 2.825923 5.329290 2.824228 3.784413 2.691452 3.213877 2.171157 1.106179 5.307644 3.807250 4.215423 3.099483 3.963199 2.189206 3.871134 4.246007 4.241655 2.818552 2.549766 3.090760 1.784223 0.000000 3.839089 6.636236 8.114876 5.344886 4.781757 2.190260 4.143306 2.869745 6.056812 6.116817 1.107045 2.793951 5.554456 5.165999 2.975155 7.632033 5.220454 4.282858 9.546881 8.059446 6.767774 6.624458 5.696300 5.777099 0.000000 3.000102 6.439370 7.949468 4.759371 4.516567 2.196019 4.474280 3.507770 5.731778 5.921451 1.104681 2.808204 5.209787 5.759307 4.218045 7.388256 6.211521 5.559399 9.279697 8.213052 6.606753 6.011303 5.316395 5.908792 1.787372 0.000000 3.033291 5.318080 8.130363 3.723606 3.841742 2.199720 3.539958 2.765878 5.315495 5.815896 1.103026 3.517144 4.198927 4.616812 3.406207 7.347751 5.021388 4.514033 9.511750 8.289173 5.960724 5.749757 5.531318 5.673167 1.790785 1.793686 0.000000 3.836611 7.046077 6.217909 6.325240 4.724982 2.189858 4.106346 2.853426 5.420458 4.828292 2.809782 1.107068 6.053476 5.131079 2.976975 6.144843 5.196988 4.274018 7.623163 6.026440 6.227329 6.058198 4.238264 4.393451 2.596387 3.176250 3.816413 0.000000 3.005117 6.168215 4.527375 5.757966 3.740615 2.198114 3.512636 2.782151 4.014556 3.199942 3.515600 1.102297 5.249142 4.611048 3.468093 4.436242 5.051060 4.570252 5.916229 4.566844 4.900976 4.581084 2.491706 2.964547 3.813176 3.814935 4.369257 1.792765 0.000000 3.013923 6.896243 6.025773 5.864458 4.487008 2.195659 4.467195 3.509561 5.089181 4.609125 2.793097 1.104564 5.770293 5.757859 4.227855 5.870842 6.216668 5.568139 7.311250 6.253665 6.089090 5.414563 3.736848 4.594417 3.128202 2.595777 3.814215 1.789610 1.790289 0.000000 4.605936 2.556250 5.868589 4.109226 2.785838 4.701124 2.173503 3.441281 3.089333 3.830426 5.682613 5.677198 2.912322 1.095140 3.923496 4.745077 2.184972 3.446981 7.034805 5.768297 2.510172 4.018843 4.666462 3.412013 6.144578 6.575196 5.401167 6.115245 5.401201 6.581861 0.000000 4.625751 6.454004 7.226361 6.034065 4.707615 2.797712 3.442318 2.182354 5.703827 5.481562 3.057628 3.097719 5.694743 3.924957 1.096291 6.880825 3.440160 2.174865 8.702157 6.759390 6.151868 6.594942 5.379988 4.733428 2.501384 4.020968 3.486609 2.534893 3.576645 4.037838 5.019747 0.000000 5.385129 4.982694 2.164598 6.377177 4.233045 6.091041 4.648809 5.570216 2.782675 2.188297 7.584244 6.154506 5.120288 4.675250 6.371589 1.123780 5.607296 6.387777 2.828188 2.736106 2.544995 3.142380 3.094309 2.538216 8.191777 8.082229 7.818618 6.847419 5.238282 6.750836 4.364797 7.225277 0.000000 4.829239 5.296225 2.099999 6.174606 4.221262 5.912101 5.073745 5.841704 2.738578 2.166695 7.354383 5.858333 5.148488 5.549656 6.891825 1.107979 6.644956 7.245671 2.560470 3.398672 3.050746 2.522029 2.510957 3.091104 8.096178 7.615898 7.664987 6.730902 4.972030 6.176248 5.360123 7.637577 1.790098 0.000000 6.176577 4.929776 7.099545 6.047908 4.752130 5.454710 3.439281 3.926609 5.234358 5.450169 6.217721 6.224682 5.109627 2.175033 3.440848 6.373810 1.095514 2.181021 8.349775 6.482079 4.820802 6.288292 6.161769 4.596723 6.236568 7.282351 6.023115 6.215535 6.060238 7.290920 2.517694 4.344444 5.996735 7.238435 0.000000 6.179016 6.469263 7.699339 6.803834 5.454652 4.750598 3.921643 3.443367 6.234541 6.113149 5.208330 5.232103 6.168768 3.441933 2.176632 7.281902 2.181589 1.095669 9.100833 6.944901 6.245460 7.292155 6.443032 5.148209 4.805175 6.278397 5.264225 4.806259 5.337659 6.290855 4.354061 2.502459 7.248517 8.195586 2.513184 0.000000 3.999221 2.559041 8.347967 1.019382 3.444966 5.097915 4.235425 4.997854 4.490761 5.910123 5.195645 6.523568 2.066082 4.773023 6.077087 7.006951 5.890078 6.465674 9.389666 8.920101 4.611978 4.423345 6.128229 6.232109 6.112290 5.541612 4.403356 7.284443 6.772964 6.838606 4.618218 6.836430 7.095884 6.934605 6.534639 7.440391 0.000000 2.421957 3.228869 7.523764 1.023873 2.643499 3.569659 3.493594 3.882846 3.916820 5.068705 3.642551 4.935518 2.079049 4.501085 5.105334 6.351198 5.585109 5.841615 8.668977 8.100674 4.442062 3.892146 5.006640 5.399634 4.664087 3.859585 3.032462 5.744002 5.293553 5.131919 4.698035 5.713664 6.697318 6.318482 6.457104 6.849830 1.784081 0.000000 6.765332 7.583366 2.122332 8.441439 6.416899 7.641993 7.101553 7.668531 4.988711 4.029937 9.113489 7.191662 7.445003 7.526081 8.560648 2.679582 8.432521 8.911247 1.104698 3.395601 5.261721 4.794739 4.091827 4.687954 9.752282 9.283678 9.593941 7.944625 6.178441 7.387163 7.396441 9.171463 3.191205 2.307760 8.958868 9.743533 9.218082 8.503635 0.000000 7.489907 7.645007 2.181741 8.906270 6.739604 8.134544 7.149283 7.825739 5.273044 4.290127 9.669097 7.763954 7.729651 7.239479 8.516522 2.799433 7.982284 8.588053 1.120919 2.786653 5.224778 5.364298 4.719721 4.622773 10.209709 10.026692 10.093176 8.380440 6.700950 8.185675 7.014177 9.202976 2.718378 2.958343 8.311117 9.318073 9.648744 9.114164 1.800179 0.000000 7.554063 8.597172 2.122232 9.494529 7.221214 8.022370 7.574029 7.952632 5.905322 4.626280 9.528034 7.328450 8.433906 7.893317 8.597650 3.406122 8.542913 8.874604 1.105145 2.667038 6.156852 5.995227 4.665121 4.921226 9.991489 9.766398 10.127466 7.873125 6.242171 7.606254 7.899987 9.099310 3.832246 3.578339 9.009008 9.557295 10.339949 9.513451 1.787630 1.798920 0.000000 5.540651 6.662742 2.131113 7.492020 4.982975 5.309644 4.679045 4.843925 4.188387 2.758715 6.814800 4.742459 6.387582 4.865534 5.166818 2.739985 5.188436 5.329956 3.399013 1.102741 4.446876 4.913495 3.021316 2.174606 7.063121 7.350032 7.390642 5.035686 3.700100 5.451929 5.198858 5.675111 3.083583 3.762249 5.712456 5.935134 8.404987 7.498443 4.230426 3.818348 3.650935 0.000000 6.973699 8.138330 2.118190 9.027415 6.544359 6.885588 6.414256 6.578534 5.532380 4.058355 8.382861 6.115391 7.918787 6.592902 6.898293 3.418609 6.913258 7.058365 2.645796 1.104844 5.764076 6.041420 4.183417 3.794558 8.630264 8.801498 9.029740 6.393819 5.029849 6.641181 6.817843 7.316813 3.755954 4.208233 7.344577 7.581195 9.932990 9.022297 3.643563 3.080478 2.391465 1.782927 0.000000 6.788176 7.026878 2.176130 8.303208 5.876799 6.830891 5.705842 6.201193 4.764172 3.557847 8.357370 6.446658 7.055167 5.569742 6.532461 2.797810 5.939279 6.409018 2.794534 1.121347 4.667424 5.386265 4.149514 3.193966 8.671657 8.928388 8.808727 6.794744 5.407828 7.146738 5.576490 7.178266 2.588515 3.752920 6.199351 6.976528 9.116493 8.493122 3.812491 2.676179 3.128530 1.799038 1.801017 0.000000 C16H24N2OS 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 0 0 268.24899999999985 AuxInfo=1/0/N:11,12,19,20,18,17,10,15,14,9,16,8,7,13,6,5,4,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,8.3,9.3,12.3,13.3,14.3,19.1/rA:44SO1NNCCC3C3CCCCC3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s5;s6s7;s5;s9;s6;s6;s2s4s5;s7;s8;s3s10;s14;s15s17;s3;s3;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s16;s17;s18;s4;s4;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3724819 0.2123854 0.1980574 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= 14878 NPrTT= 73644 LenC2= 13391 LenP2D= 41790. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 4.86D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 249 250 250 250 250 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1205.29673663598 -1205.17764554850 0.119091087477 -1205.51892886299 -0.341283314488 -1205.42551696556 0.093411897435 -1205.69611143979 -0.270594474237 -1205.73806653212 -0.041955092327 -1205.74002524782 -0.001958715696 -1205.74027572752 -0.000250479707 -1205.74031745888 -0.000041731362 -1205.74032576032 -0.000008301436 -1205.74049626650 -0.000170506181 -1205.74049802616 -0.000001759661 -1205.74049737729 0.000000648873 -1205.74049817655 -0.000000799258 -1205.74049820717 -0.000000030623 -1205.74049820879 -0.000000001622 -1205.74049820913 -0.000000000333 -1205.74049820914 -0.000000000010 -1205.74049820914 -0.000000000005 -1205.74049821 19 1.200404597465e+03 -6.371782936035e+03 2.192084956891e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 218746 IEndB= 218746 NGot= 402653184 MDV= 402516871 LenX= 402516871 LenY= 402450894 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 402652484 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 810000000 NMat= 135 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.40D-14 1.00D-09 XBig12= 3.25D+02 6.72D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.40D-14 1.00D-09 XBig12= 7.59D+01 1.01D+00. 132 vectors produced by pass 2 Test12= 1.40D-14 1.00D-09 XBig12= 4.11D-01 6.00D-02. 132 vectors produced by pass 3 Test12= 1.40D-14 1.00D-09 XBig12= 1.54D-04 8.05D-04. 73 vectors produced by pass 4 Test12= 1.40D-14 1.00D-09 XBig12= 2.23D-08 1.77D-05. 6 vectors produced by pass 5 Test12= 1.40D-14 1.00D-09 XBig12= 2.64D-12 1.58D-07. 3 vectors produced by pass 6 Test12= 1.40D-14 1.00D-09 XBig12= 1.63D-15 2.57D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 610 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.578 -12.890 208.120 -8.023 -0.054 203.064 277.412 -46.078 388.486 -31.253 13.370 405.666 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6626.800S Tue May 2 20:22:20 2017 -88.07720 -18.73283 -14.01866 -13.98060 -10.00543 -9.95769 -9.95706 -9.92375 -9.92233 -9.91234 -9.91155 -9.90953 -9.90925 -9.90622 -9.90265 -9.90150 -9.89819 -9.89593 -9.89450 -9.88109 -7.67847 -5.70146 -5.69718 -5.68794 -0.94530 -0.82805 -0.82594 -0.80412 -0.75164 -0.73818 -0.69012 -0.67145 -0.66068 -0.62896 -0.62754 -0.62662 -0.59651 -0.55598 -0.55221 -0.54624 -0.50974 -0.50557 -0.50209 -0.48607 -0.44894 -0.42562 -0.41831 -0.41664 -0.41409 -0.41024 -0.39893 -0.39188 -0.38660 -0.38574 -0.37946 -0.37376 -0.35364 -0.35232 -0.34743 -0.34058 -0.33716 -0.33455 -0.32331 -0.32141 -0.31639 -0.31270 -0.31084 -0.29661 -0.29575 -0.29173 -0.28487 -0.27709 -0.27066 -0.23041 -0.22815 -0.22525 -0.21348 -0.18905 -0.15195 -0.04765 -0.04355 -0.02327 -0.01393 0.01629 0.06473 0.07990 0.08257 0.08500 0.09547 0.10164 0.10727 0.11125 0.11390 0.11701 0.12067 0.12385 0.13082 0.13465 0.13662 0.13973 0.15188 0.15491 0.16126 0.16407 0.17414 0.17687 0.17864 0.18135 0.18586 0.18874 0.19375 0.19756 0.20121 0.20582 0.20845 0.21463 0.21900 0.22134 0.23204 0.24034 0.24314 0.24562 0.25302 0.25805 0.26437 0.27648 0.27772 0.28359 0.28791 0.29487 0.29882 0.30745 0.31547 0.32270 0.32698 0.33020 0.33754 0.34548 0.35179 0.35617 0.36265 0.36896 0.37465 0.37940 0.38237 0.38545 0.39562 0.40083 0.40547 0.41838 0.42109 0.42658 0.43686 0.45045 0.45278 0.45886 0.46777 0.47067 0.47783 0.48214 0.49310 0.49860 0.50482 0.51338 0.52445 0.53451 0.54685 0.56451 0.57822 0.59261 0.60093 0.61346 0.62385 0.64074 0.65552 0.67579 0.68398 0.69375 0.70862 0.72749 0.73663 0.74668 0.76511 0.79844 0.81172 0.83369 0.84872 0.85610 0.88348 0.89930 0.90827 0.91563 0.92816 0.94015 0.95122 0.95823 0.97761 0.98046 0.99028 1.01300 1.02186 1.02837 1.03265 1.03677 1.05450 1.06870 1.08050 1.08349 1.10513 1.11216 1.12466 1.13389 1.14102 1.15051 1.16505 1.17914 1.19449 1.20685 1.22732 1.23153 1.23706 1.25808 1.27702 1.31534 1.32751 1.33423 1.35868 1.42107 1.44975 1.50552 1.56193 1.73449 5.16695 5.25659 5.32548 7.54092 22.31998 22.49175 22.53127 22.54179 22.57340 22.58680 22.58988 22.60229 22.62720 22.65075 22.66332 22.67664 22.69493 22.70704 22.73050 22.80256 31.46535 31.54203 41.57404 191.80099 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 43 44 S 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 H H H H H H H H H H 0.136470 -0.275119 -0.076739 -0.593642 -0.451401 -0.322234 0.326352 0.456125 -0.400789 -0.352615 -0.666598 -0.665073 0.238403 -0.360275 -0.418207 -0.364675 -0.258207 -0.255341 -0.616880 -0.625329 0.238491 0.220536 0.216730 0.217207 0.210689 0.228451 0.236643 0.208012 0.254156 0.228598 0.279361 0.239061 0.175722 0.210322 0.230567 0.227618 0.328839 0.330765 0.225850 0.184997 0.219338 0.231823 0.217681 0.184319 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 S O N N C C C C C C C C C C C C C C C C 0.136470 -0.275119 -0.076739 0.065962 -0.451401 -0.322234 0.326352 0.456125 0.058238 0.081323 0.009185 0.025693 0.238403 -0.080914 -0.179146 0.021369 -0.027640 -0.027723 0.013305 0.008493 0.00000 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