Gaussian 09 GINC-KIMIK2070 CBGUSER 000178278 EM64L-G09RevD.01 14-Sep-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 272.2160999999998 0 1 AuxInfo=1/0/N:12,13,18,19,22,20,21,16,17,8,9,10,11,7,4,14,5,6,15,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,22.1/rA:46O1NNCC3C3CC3C3C3C3CCC3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2;s2;s5;s5;s6s8;s6s9;s4;s4;s7;s1s2s3;s14;s14;s3;s3;s16;s17;s20s21;s4;s7;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14055.inp" -scrdir="/scratch/" chk=000178278.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 000178278 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R46 R47 1 2 2 2 3 3 3 4 4 4 4 5 5 6 6 7 7 7 8 8 9 9 10 11 12 12 12 13 13 13 14 14 16 16 17 17 18 18 18 19 19 19 20 20 21 21 22 15 6 7 15 15 18 19 5 12 13 23 8 9 10 11 14 24 25 10 26 11 27 28 29 30 31 32 33 34 35 16 17 20 36 21 37 38 39 40 41 42 43 22 44 22 45 46 1.2369 1.4448 1.4668 1.4122 1.4082 1.4563 1.4619 1.4914 1.5405 1.5404 1.0986 1.3948 1.3949 1.3707 1.3707 1.5014 1.0913 1.0992 1.3949 1.0869 1.3948 1.0866 1.0848 1.0819 1.0958 1.0954 1.0954 1.0957 1.0954 1.0953 1.3899 1.3899 1.3949 1.086 1.3948 1.0856 1.0935 1.0936 1.0933 1.0968 1.0915 1.0923 1.3949 1.086 1.3949 1.086 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 15 15 18 5 5 5 12 12 13 4 4 8 2 2 10 2 2 2 14 14 24 5 5 10 5 5 11 6 6 8 6 6 9 4 4 4 30 30 31 4 4 4 33 33 34 7 7 16 1 1 2 14 14 20 14 14 21 3 3 3 38 38 39 3 3 3 41 41 42 16 16 22 17 17 22 20 20 21 2 2 2 3 3 3 4 4 4 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 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 7 15 15 18 19 19 12 13 23 13 23 23 8 9 9 10 11 11 14 24 25 24 25 25 10 26 26 11 27 27 8 28 28 9 29 29 30 31 32 31 32 32 33 34 35 34 35 35 16 17 17 2 3 3 20 36 36 21 37 37 38 39 40 39 40 40 41 42 43 42 43 43 22 44 44 22 45 45 21 46 46 120.2567 120.2609 119.4824 122.219 122.2168 115.5641 112.4674 112.4794 108.8334 109.8132 106.4337 106.4491 119.995 120.0131 119.9918 118.2 118.2056 123.5944 111.9751 113.8119 107.2391 110.9389 108.4586 103.8969 120.0069 120.9343 119.052 120.0049 121.1911 118.8019 118.1991 123.9607 117.68 118.2029 124.8255 116.9233 110.7851 110.5023 111.9745 107.8793 107.8335 107.7075 110.7818 110.5109 111.9586 107.8795 107.829 107.7232 119.6464 119.6403 120.7133 122.1617 121.7251 116.1038 119.6447 121.1162 119.2387 119.6423 121.4844 118.8615 108.8978 109.062 110.5634 109.8599 109.2951 109.1514 106.936 113.3713 111.1582 105.5892 106.7045 112.5305 119.9989 120.0049 119.9962 120.0058 120.0089 119.9847 119.9951 120.0014 120.0035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 15 15 6 6 6 15 15 15 6 6 7 7 18 18 19 19 15 15 15 19 19 19 15 15 15 18 18 18 12 12 13 13 23 23 5 5 5 13 13 13 23 23 23 5 5 5 12 12 12 23 23 23 4 4 9 9 4 4 8 8 2 2 11 11 2 2 10 10 2 2 24 24 25 25 5 5 26 26 5 5 27 27 7 7 17 17 7 7 16 16 14 14 36 36 14 14 37 37 16 16 44 44 17 17 45 45 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 6 6 6 6 7 7 7 7 7 7 15 15 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 5 5 5 5 5 5 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 14 14 10 10 10 10 11 11 11 11 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 10 11 10 11 14 24 25 14 24 25 1 3 1 3 1 2 1 2 38 39 40 38 39 40 41 42 43 41 42 43 8 9 8 9 8 9 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 10 26 10 26 11 27 11 27 8 28 8 28 9 29 9 29 16 17 16 17 16 17 6 28 6 28 6 29 6 29 20 36 20 36 21 37 21 37 22 44 22 44 22 45 22 45 21 46 21 46 20 46 20 46 -150.0021 29.9932 30.0036 -150.0012 90.0029 -36.817 -151.1353 -90.0026 143.1775 28.8591 -149.9968 31.1002 30.0088 -148.8942 29.9996 -151.0921 -150.0045 28.9038 -115.9138 124.2054 4.1824 64.0901 -55.7908 -175.8138 127.5759 11.6236 -116.3175 -52.4279 -168.3802 63.6786 -117.693 62.1952 117.6906 -62.4212 -0.0143 179.8739 55.0718 174.5785 -65.352 -178.8574 -59.3508 60.7188 -64.0187 55.488 175.5575 -55.165 -174.6753 65.2401 178.7711 59.2608 -60.8239 63.9421 -55.5682 -175.6528 179.9019 -1.0549 0.0137 179.0569 -179.8978 -0.4283 -0.0096 179.4599 179.9965 4.7109 0.0015 -175.2841 -179.9925 2.6193 0.0025 -177.3858 -90.0128 89.9967 38.3437 -141.6468 151.8487 -28.1418 -0.0096 175.5755 -179.0708 -3.4857 0.0016 177.5971 -179.4805 -1.885 -179.9876 -0.2337 0.0028 179.7567 179.9912 1.2532 0.0008 -178.7372 -0.0041 179.9311 -179.7626 0.1725 -0.0031 -179.7173 178.768 -0.9462 0.0018 179.9258 -179.9333 -0.0094 0.0018 -179.9222 179.7161 -0.2079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 276 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 46 46 46 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= 16290 NPrTT= 82344 LenC2= 14317 LenP2D= 44917. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 4.91D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00215 0.00230 0.00234 0.00303 0.00701 0.00866 0.00944 0.01038 0.01114 0.01359 0.01623 0.01629 0.01728 0.02008 0.02151 0.02156 0.02157 0.02157 0.02158 0.02162 0.02168 0.02176 0.02190 0.02206 0.02234 0.02283 0.02324 0.02356 0.02443 0.03371 0.03764 0.04804 0.05268 0.05403 0.05412 0.05476 0.05476 0.05778 0.06111 0.06711 0.07173 0.07441 0.07542 0.07621 0.10025 0.13500 0.15423 0.15604 0.15898 0.15979 0.15993 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16006 0.16010 0.16037 0.16075 0.16115 0.16164 0.16190 0.16812 0.18391 0.21428 0.21998 0.22000 0.22194 0.22766 0.23075 0.23450 0.23791 0.24064 0.24628 0.24799 0.25029 0.26172 0.26911 0.28474 0.28674 0.30195 0.32457 0.32977 0.33703 0.33847 0.33963 0.34073 0.34156 0.34177 0.34194 0.34197 0.34206 0.34314 0.34370 0.34458 0.34482 0.34564 0.34699 0.34979 0.35155 0.35234 0.35261 0.35273 0.35280 0.35287 0.35405 0.35681 0.35722 0.36771 0.37258 0.38482 0.42314 0.42426 0.42609 0.43170 0.43886 0.44562 0.46057 0.46391 0.46464 0.46586 0.47035 0.47869 0.49987 0.50937 0.58283 0.86040 RFO step: Lambda=-1.76981066D-08. 1 2 3 0.00144360 0.00000113 0.00000000 0.00000071 0.00000001 0.00000001 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 R46 R47 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 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 2.41402 2.72087 2.83089 2.68575 2.63690 2.78098 2.77979 2.89241 2.93370 2.93360 2.09560 2.67814 2.68260 2.67902 2.68242 2.88362 2.08838 2.08363 2.66648 2.07371 2.66280 2.07279 2.06964 2.07061 2.08802 2.09011 2.09044 2.08754 2.09015 2.09027 2.67717 2.68353 2.67253 2.07407 2.66802 2.07163 2.09467 2.09199 2.07840 2.09194 2.07886 2.09305 2.67060 2.07137 2.67572 2.07158 2.07147 2.05532 2.15148 2.02468 2.06204 2.18317 2.02498 1.95012 1.94844 1.87526 1.93173 1.87738 1.87705 2.11206 2.12091 2.05020 2.11534 2.09933 2.06814 1.99198 1.89028 1.84658 1.91971 1.92158 1.89001 2.12382 2.08053 2.07866 2.11864 2.09051 2.07401 2.10021 2.08494 2.09797 2.10524 2.08956 2.08833 1.94188 1.93013 1.93754 1.89078 1.88159 1.87977 1.94068 1.93020 1.93745 1.89173 1.88124 1.88046 2.10566 2.09971 2.07780 2.11768 2.12354 2.04139 2.10670 2.08635 2.09013 2.09942 2.06916 2.11460 1.93919 1.92232 1.90067 1.89441 1.88838 1.91859 1.89977 1.92910 1.95949 1.89225 1.89445 1.88738 2.09364 2.09410 2.09545 2.10035 2.09052 2.09229 2.08845 2.09687 2.09786 -2.20932 0.90237 0.57833 -2.59317 1.07712 -1.06742 -3.09064 -1.73617 2.40247 0.37926 -2.47588 0.70142 0.31746 -2.78843 0.22598 -2.95144 -2.73577 0.36999 -1.87715 2.30627 0.20112 1.10083 -0.99893 -3.10408 2.31263 0.23624 -1.87275 -0.65254 -2.72893 1.44527 -2.05980 1.08877 2.04957 -1.08504 -0.00444 -3.13906 0.99456 3.09673 -1.10097 -3.10551 -1.00334 1.08214 -1.05952 1.04265 3.12813 -0.98620 -3.08881 1.10804 3.11293 1.01031 -1.07602 1.06674 -1.03588 -3.12221 -3.12894 -0.00783 0.00595 3.12706 -3.14120 -0.00823 0.00714 3.14010 3.12672 -0.00259 0.01451 -3.11480 -3.11415 0.03877 -0.00166 -3.13193 -1.92147 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0.00003 -0.00007 0.00001 -0.00001 0.00005 0.00004 -0.00003 -0.00001 0.00003 0.00002 -0.00006 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00005 -0.00006 0.00003 0.00001 -0.00003 0.00000 0.00002 -0.00005 -0.00010 0.00005 0.00004 0.00005 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00044 -0.00047 -0.00034 -0.00037 -0.00018 -0.00022 -0.00014 -0.00029 -0.00033 -0.00025 0.00015 0.00018 0.00028 0.00030 -0.00005 -0.00008 0.00026 0.00023 0.00074 0.00073 0.00075 0.00045 0.00044 0.00046 -0.00120 -0.00124 -0.00120 -0.00089 -0.00094 -0.00090 -0.00178 -0.00147 -0.00174 -0.00143 -0.00166 -0.00136 -0.00016 -0.00017 -0.00021 -0.00027 -0.00028 -0.00032 -0.00027 -0.00028 -0.00032 -0.00002 -0.00004 -0.00008 -0.00007 -0.00010 -0.00014 -0.00008 -0.00011 -0.00015 0.00033 0.00033 0.00004 0.00004 -0.00030 -0.00032 0.00000 -0.00003 -0.00004 -0.00009 -0.00001 -0.00006 0.00008 0.00009 0.00005 0.00006 -0.00016 -0.00016 -0.00019 -0.00019 -0.00009 -0.00009 -0.00003 0.00002 -0.00003 0.00001 -0.00004 -0.00006 -0.00002 -0.00003 -0.00002 -0.00004 -0.00002 -0.00004 0.00006 0.00002 0.00006 0.00002 -0.00003 -0.00004 -0.00001 -0.00001 -0.00005 -0.00009 -0.00001 -0.00005 0.00004 0.00007 0.00004 0.00007 0.00000 -0.00002 0.00004 0.00001 2.41398 2.72092 2.83100 2.68576 2.63693 2.78101 2.77980 2.89241 2.93367 2.93363 2.09560 2.67811 2.68262 2.67899 2.68245 2.88355 2.08838 2.08363 2.66651 2.07371 2.66278 2.07278 2.06963 2.07060 2.08802 2.09011 2.09044 2.08755 2.09016 2.09028 2.67715 2.68356 2.67253 2.07407 2.66800 2.07163 2.09467 2.09200 2.07841 2.09197 2.07885 2.09303 2.67059 2.07137 2.67574 2.07158 2.07148 2.05538 2.15152 2.02462 2.06204 2.18313 2.02498 1.95026 1.94829 1.87527 1.93171 1.87740 1.87706 2.11207 2.12091 2.05019 2.11538 2.09927 2.06816 1.99196 1.89023 1.84648 1.91978 1.92167 1.89000 2.12384 2.08053 2.07864 2.11864 2.09050 2.07401 2.10018 2.08504 2.09790 2.10522 2.08957 2.08834 1.94189 1.93011 1.93757 1.89078 1.88161 1.87974 1.94067 1.93023 1.93738 1.89173 1.88123 1.88052 2.10569 2.09968 2.07779 2.11771 2.12357 2.04133 2.10671 2.08634 2.09013 2.09942 2.06918 2.11458 1.93924 1.92226 1.90070 1.89442 1.88835 1.91859 1.89979 1.92905 1.95939 1.89230 1.89449 1.88743 2.09363 2.09410 2.09545 2.10035 2.09053 2.09229 2.08846 2.09687 2.09786 -2.20976 0.90190 0.57799 -2.59353 1.07694 -1.06764 -3.09078 -1.73646 2.40214 0.37900 -2.47572 0.70160 0.31774 -2.78812 0.22593 -2.95152 -2.73552 0.37022 -1.87642 2.30700 0.20187 1.10128 -0.99849 -3.10362 2.31143 0.23500 -1.87395 -0.65344 -2.72986 1.44437 -2.06158 1.08730 2.04784 -1.08647 -0.00611 -3.14042 0.99440 3.09656 -1.10118 -3.10578 -1.00362 1.08182 -1.05979 1.04237 3.12781 -0.98621 -3.08885 1.10796 3.11286 1.01022 -1.07616 1.06666 -1.03598 -3.12236 -3.12861 -0.00750 0.00599 3.12710 -3.14149 -0.00855 0.00713 3.14008 3.12668 -0.00268 0.01450 -3.11486 -3.11407 0.03886 -0.00161 -3.13186 -1.92164 1.22608 0.20679 -2.92868 2.28829 -0.84717 -0.01699 3.11227 -3.13812 -0.00886 -0.00935 3.12091 3.14081 -0.01211 -3.13606 0.00831 -0.00051 -3.13933 3.13664 -0.00365 0.00107 -3.13922 -0.00023 -3.14159 3.13858 -0.00278 -0.00089 -3.13672 3.13936 0.00353 0.00042 3.13995 -3.14141 -0.00187 0.00014 -3.13939 3.13596 -0.00357 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000005 0.007007 0.001444 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.859714e-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 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 2 2 3 3 3 4 4 4 4 5 5 6 6 7 7 7 8 8 9 9 10 11 12 12 12 13 13 13 14 14 16 16 17 17 18 18 18 19 19 19 20 20 21 21 22 15 6 7 15 15 18 19 5 12 13 23 8 9 10 11 14 24 25 10 26 11 27 28 29 30 31 32 33 34 35 16 17 20 36 21 37 38 39 40 41 42 43 22 44 22 45 46 1.2774 1.4398 1.498 1.4212 1.3954 1.4716 1.471 1.5306 1.5524 1.5524 1.1089 1.4172 1.4196 1.4177 1.4195 1.5259 1.1051 1.1026 1.411 1.0974 1.4091 1.0969 1.0952 1.0957 1.1049 1.106 1.1062 1.1047 1.1061 1.1061 1.4167 1.4201 1.4142 1.0975 1.4119 1.0963 1.1085 1.107 1.0998 1.107 1.1001 1.1076 1.4132 1.0961 1.4159 1.0962 1.0962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 15 15 18 5 5 5 12 12 13 4 4 8 2 2 10 2 2 2 14 14 24 5 5 10 5 5 11 6 6 8 6 6 9 4 4 4 30 30 31 4 4 4 33 33 34 7 7 16 1 1 2 14 14 20 14 14 21 3 3 3 38 38 39 3 3 3 41 41 42 16 16 22 17 17 22 20 20 21 2 2 2 3 3 3 4 4 4 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 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 7 15 15 18 19 19 12 13 23 13 23 23 8 9 9 10 11 11 14 24 25 24 25 25 10 26 26 11 27 27 8 28 28 9 29 29 30 31 32 31 32 32 33 34 35 34 35 35 16 17 17 2 3 3 20 36 36 21 37 37 38 39 40 39 40 40 41 42 43 42 43 43 22 44 44 22 45 45 21 46 46 117.7611 123.2707 116.0059 118.1464 125.0862 116.0231 111.7337 111.6376 107.4443 110.6802 107.5658 107.5472 121.0119 121.5194 117.4676 121.2 120.2828 118.4956 114.1319 108.305 105.801 109.9912 110.0983 108.2895 121.6858 119.2053 119.0987 121.389 119.7773 118.8319 120.3329 119.4585 120.2049 120.6213 119.7229 119.6527 111.2612 110.5883 111.013 108.3338 107.8069 107.7029 111.1929 110.5922 111.0075 108.388 107.7871 107.7427 120.6453 120.3046 119.0492 121.334 121.6701 116.9632 120.7051 119.539 119.7557 120.288 118.5544 121.1575 111.1076 110.1407 108.9003 108.5417 108.1964 109.9271 108.8489 110.5292 112.2704 108.4178 108.5443 108.1392 119.9565 119.983 120.0605 120.3415 119.7781 119.8796 119.6596 120.1419 120.1984 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 15 15 6 6 6 15 15 15 6 6 7 7 18 18 19 19 15 15 15 19 19 19 15 15 15 18 18 18 12 12 13 13 23 23 5 5 5 13 13 13 23 23 23 5 5 5 12 12 12 23 23 23 4 4 9 9 4 4 8 8 2 2 11 11 2 2 10 10 2 2 24 24 25 25 5 5 26 26 5 5 27 27 7 7 17 17 7 7 16 16 14 14 36 36 14 14 37 37 16 16 44 44 17 17 45 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 6 6 6 6 7 7 7 7 7 7 15 15 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 5 5 5 5 5 5 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 14 14 10 10 10 10 11 11 11 11 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 10 11 10 11 14 24 25 14 24 25 1 3 1 3 1 2 1 2 38 39 40 38 39 40 41 42 43 41 42 43 8 9 8 9 8 9 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 10 26 10 26 11 27 11 27 8 28 8 28 9 29 9 29 16 17 16 17 16 17 6 28 6 28 6 29 6 29 20 36 20 36 21 37 21 37 22 44 22 44 22 45 22 45 21 46 21 46 20 46 20 -126.5848 51.7018 33.1359 -148.5775 61.7146 -61.1586 -177.0804 -99.4753 137.6515 21.7297 -141.8573 40.1882 18.1893 -159.7652 12.9478 -169.1051 -156.7483 21.1988 -107.5529 132.1396 11.5235 63.073 -57.2345 -177.8506 132.5037 13.5357 -107.3008 -37.3879 -156.3559 82.8076 -118.0179 62.3819 117.4319 -62.1683 -0.2546 -179.8548 56.9843 177.4297 -63.081 -177.9327 -57.4872 62.0021 -60.7061 59.7394 179.2286 -56.5049 -176.976 63.486 178.3578 57.8867 -61.6514 61.1197 -59.3514 -178.8894 -179.275 -0.4488 0.3409 179.1671 -179.9773 -0.4714 0.4089 179.9148 179.1479 -0.1483 0.8314 -178.4648 -178.4278 2.2213 -0.0953 -179.4462 -110.0923 70.2586 11.8588 -167.7903 131.1147 -48.5343 -0.9718 178.3191 -179.7992 -0.5083 -0.5332 178.8181 179.9564 -0.6923 -179.6819 0.4786 -0.0285 -179.8679 179.7126 -0.2105 0.058 -179.8651 -0.0112 -179.9978 179.8279 -0.1587 -0.0481 -179.7159 179.8729 0.2052 0.0216 179.9024 -179.9918 -0.111 0.0079 -179.8728 179.6753 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 272.2160999999998 AuxInfo=1/0/N:12,13,18,19,22,20,21,16,17,8,9,10,11,7,4,14,5,6,15,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,22.1/rA:46O1NNCC3C3CC3C3C3C3CCC3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2;s2;s5;s5;s6s8;s6s9;s4;s4;s7;s1s2s3;s14;s14;s3;s3;s16;s17;s20s21;s4;s7;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.320394 0.000000 2.311947 2.393260 0.000000 7.638234 5.676409 6.240853 0.000000 6.179631 4.184981 4.897397 1.491430 0.000000 3.570757 1.444808 2.841012 4.231601 2.740173 0.000000 2.865272 1.466810 3.684824 6.539656 5.084449 2.524813 0.000000 5.322473 3.690748 3.992927 2.499955 1.394803 2.373119 4.855839 0.000000 5.930037 3.690717 4.898194 2.500284 1.394921 2.373057 4.275160 2.415872 0.000000 3.930503 2.416221 2.812881 3.781842 2.416038 1.370739 3.705929 1.394901 2.789686 0.000000 4.720836 2.416244 3.995184 3.781999 2.416056 1.370682 2.903806 2.789668 1.394830 2.415960 0.000000 8.418389 6.423656 6.780505 1.540517 2.520640 5.025121 7.267681 3.577493 3.098072 4.742214 4.391732 0.000000 8.484169 6.426360 7.392819 1.540444 2.520755 5.027465 7.047840 3.577579 3.100199 4.743458 4.394555 2.520891 0.000000 3.303400 2.460508 4.634952 7.063233 5.667728 3.330988 1.501442 5.365635 4.981993 4.260871 3.766421 8.018200 7.337726 0.000000 1.236943 1.412249 1.408235 6.503277 5.046326 2.477583 2.486963 4.245931 4.809571 2.873817 3.655599 7.213342 7.425767 3.296776 0.000000 4.532978 3.287221 5.572575 6.653778 5.406241 3.634174 2.500118 5.304539 4.714911 4.477953 3.760981 7.714304 6.646638 1.389884 4.352988 0.000000 3.111284 3.287028 5.007937 8.243681 6.833143 4.385852 2.500074 6.335910 6.271474 5.122117 5.042297 9.247088 8.558975 1.389923 3.606445 2.415988 0.000000 2.901308 3.706197 1.456308 7.040110 5.823758 4.091902 4.974979 4.710040 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2.171880 4.047146 2.128007 3.872070 1.084806 3.412013 5.624816 5.592526 4.446638 2.643886 4.818254 5.036517 3.002525 3.028290 5.685783 5.871748 6.161120 4.583259 4.650585 4.699119 2.427341 4.958594 0.000000 4.965469 2.699464 4.516132 4.616723 3.374381 2.177862 2.663279 3.869927 2.117242 3.415322 1.081915 5.049085 5.072619 3.635741 4.012719 3.657607 4.959532 5.930527 4.095910 5.002727 6.020373 6.038329 5.470500 1.954201 3.445247 4.956798 2.408471 4.339129 0.000000 8.101066 6.259671 6.256325 2.184505 2.752984 4.930808 7.234605 3.511892 3.378107 4.574044 4.472048 1.095800 3.482632 8.121297 6.876615 8.001823 9.288740 6.990254 5.179346 9.090626 10.241513 10.152352 2.496501 6.957238 7.963409 3.704829 3.463890 5.376309 5.162733 0.000000 9.450866 7.485035 7.780580 2.180650 3.462454 6.071501 8.332940 4.439221 4.123388 5.695532 5.452863 1.095423 2.760709 9.028546 8.252979 8.651729 10.255087 8.520247 6.819842 9.593385 11.060973 10.760135 2.435808 7.975878 9.177990 4.494936 3.917502 6.518714 6.099566 1.771379 0.000000 8.533082 6.407869 7.009026 2.199068 2.848833 5.072225 7.070017 4.100644 2.906974 5.084357 4.181492 1.095375 2.793848 7.877433 7.327689 7.545714 9.173438 7.988727 5.981658 8.608724 10.065894 9.813433 3.064248 6.565401 7.872932 4.575898 2.439504 6.067846 4.625648 1.770824 1.769100 0.000000 8.219121 6.265492 7.353565 2.184304 2.753727 4.935895 6.851632 3.512387 3.382511 4.576891 4.477980 3.482492 1.095674 6.928526 7.255890 6.138367 8.076535 8.173977 7.023288 6.680152 8.495525 7.865895 2.496035 6.641492 7.913971 3.684613 3.479257 5.318550 5.203549 4.334815 3.765180 3.807463 0.000000 9.510459 7.487517 8.325362 2.180693 3.462660 6.073596 8.139876 4.439810 4.124698 5.697018 5.454966 2.760091 1.095421 8.423682 8.441476 7.704638 9.632816 9.118482 7.728419 8.348023 10.154678 9.569138 2.436627 7.815218 9.152152 4.486017 3.924219 6.491201 6.118866 3.765269 2.546663 3.130207 1.771278 0.000000 8.598928 6.409094 7.624138 2.198760 2.847852 5.073111 6.833083 4.099539 2.908052 5.084143 4.183117 2.794409 1.095314 7.153063 7.543503 6.401270 8.448953 8.639687 7.025763 7.147997 9.027788 8.447313 3.064205 6.362239 7.840378 4.565100 2.450770 6.035321 4.650950 3.807579 3.132336 2.621049 1.770622 1.769226 0.000000 5.080584 3.373576 5.706976 5.868595 4.704287 3.336695 2.719774 4.854125 3.894742 4.246625 3.104949 6.872589 5.768023 2.161279 4.645735 1.085972 3.405156 6.909100 5.997265 2.145905 3.875583 3.394955 6.536219 2.535886 3.703981 5.751691 4.265620 4.811139 2.959403 7.243321 7.789260 6.630536 5.335837 6.823791 5.425017 0.000000 2.549692 3.386019 4.696453 8.770516 7.312764 4.691524 2.726038 6.721682 6.769178 5.406673 5.465706 9.687895 9.238790 2.164814 3.329169 3.407106 1.085575 5.434627 5.758216 3.875060 2.141407 3.391870 9.162917 3.653222 2.410249 7.424560 7.503407 5.211435 5.371105 9.613400 10.724975 9.629449 8.821622 10.317044 9.157400 4.314140 0.000000 3.451277 4.421891 2.085189 7.804828 6.619467 4.895976 5.584141 5.594383 6.804516 4.611238 6.022318 8.206535 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0.6796 4.0325 -132.0226 -125.5735 -125.4280 -5.8812 -0.7220 1.4969 -4.3479 2.1012 2.2467 -5.8812 -0.7220 1.4969 -30.3916 -10.4567 5.2106 7.4817 27.5685 -25.5720 -8.5748 -5.8876 -11.7885 16.6152 -6590.7121 -3120.2075 -666.6723 -34.2131 44.5873 -166.8356 -10.6729 -23.3413 14.1879 -1728.9833 -1238.4824 -642.0239 -66.8288 44.6688 -4.1258 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.2160999999998 AuxInfo=1/0/N:12,13,18,19,22,20,21,16,17,8,9,10,11,7,4,14,5,6,15,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,22.1/rA:46O1NNCC3C3CC3C3C3C3CCC3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2;s2;s5;s5;s6s8;s6s9;s4;s4;s7;s1s2s3;s14;s14;s3;s3;s16;s17;s20s21;s4;s7;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.353730 0.000000 2.334679 2.401131 0.000000 7.843627 5.841662 6.649239 0.000000 6.345324 4.311128 5.244673 1.530596 0.000000 3.601929 1.439822 2.965761 4.402107 2.871533 0.000000 2.780757 1.498044 3.721565 6.653931 5.165645 2.515263 0.000000 5.454054 3.777794 4.366717 2.566399 1.417211 2.453843 4.833508 0.000000 6.049324 3.772117 5.115650 2.574826 1.419573 2.457248 4.398832 2.424784 0.000000 4.044044 2.489518 3.150636 3.872611 2.469877 1.417679 3.659535 1.411040 2.813772 0.000000 4.820728 2.479765 4.123710 3.874592 2.466663 1.419475 3.063905 2.807720 1.409092 2.438213 0.000000 8.643114 6.586202 7.152273 1.552448 2.551975 5.186329 7.477477 3.638870 3.167781 4.830675 4.476683 0.000000 8.644164 6.566967 7.769704 1.552393 2.550479 5.179136 7.087505 3.633111 3.164022 4.817535 4.473532 2.553863 0.000000 3.469999 2.538070 4.719480 6.694012 5.311677 3.111182 1.525945 4.927464 4.735155 3.894658 3.657058 7.765401 6.880995 0.000000 1.277445 1.421236 1.395387 6.740444 5.239501 2.517580 2.476104 4.419797 4.934705 3.032292 3.743858 7.443329 7.632287 3.419349 0.000000 4.867374 3.561189 5.885040 6.458762 5.251689 3.697385 2.557220 5.174478 4.584635 4.464622 3.773916 7.572513 6.332487 1.416698 4.676100 0.000000 3.261869 3.223455 4.906863 7.399763 6.050430 3.887119 2.555768 5.380179 5.747136 4.283376 4.748151 8.588626 7.631189 1.420063 3.601855 2.444855 0.000000 2.781222 3.740513 1.471633 7.750004 6.430670 4.342430 4.930871 5.389575 6.477332 4.246883 5.562237 8.245342 8.942359 5.800725 2.459712 7.065137 5.690935 0.000000 3.676040 2.921567 1.471000 6.039238 4.742902 2.990913 4.312091 4.137767 4.554196 3.247541 3.753857 6.250567 7.279750 5.449686 2.543751 6.403828 5.924980 2.495808 0.000000 5.822569 4.774447 6.977237 6.963462 5.938191 4.797381 3.860261 5.821754 5.487451 5.275730 4.916298 8.227670 6.610491 2.460328 5.766009 1.414241 2.828478 8.050844 7.586100 0.000000 4.561114 4.523343 6.170149 7.841780 6.652124 4.940849 3.854403 6.001928 6.487246 5.119135 5.694954 9.169167 7.861548 2.456068 4.930115 2.820087 1.411856 6.872210 7.182444 2.445907 0.000000 5.699620 5.168910 7.102007 7.642632 6.605228 5.330869 4.369258 6.208284 6.378298 5.567410 5.770908 9.005685 7.387563 2.843324 5.873614 2.448118 2.453139 7.969176 7.930038 1.413222 1.415932 0.000000 8.051656 6.262213 6.814037 1.108944 2.142460 4.847761 7.179006 2.597937 3.454136 4.007862 4.609107 2.163099 2.162805 7.136043 6.994601 7.000386 7.655750 7.757251 6.294855 7.397719 8.018324 7.899121 0.000000 3.751681 2.122583 4.350371 6.568844 5.141664 2.786328 1.105125 5.109344 4.119361 4.121097 2.796745 7.257630 6.908334 2.168608 3.287226 2.642308 3.454950 5.670159 4.622737 4.050526 4.617845 4.859459 7.242952 0.000000 2.348324 2.087922 3.764026 7.682586 6.173943 3.397721 1.102608 5.743779 5.422523 4.468624 4.048478 8.458754 8.174627 2.168083 2.470385 3.334434 2.786713 4.773510 4.542048 4.532533 4.141398 4.857128 8.173597 1.789367 0.000000 6.038222 4.655199 4.910523 2.764015 2.174940 3.441256 5.746533 1.097358 3.422766 2.168241 3.904995 3.870084 3.856933 5.719380 5.089241 5.987556 5.965021 5.703583 4.752942 6.468648 6.444611 6.686224 2.329204 6.121324 6.607380 0.000000 6.973327 4.641331 6.058570 2.786916 2.182867 3.441560 5.080305 3.425751 1.096871 3.910494 2.163184 3.043029 3.044475 5.422515 5.868146 5.060360 6.550781 7.448958 5.379567 5.931356 7.242204 6.974558 3.841049 4.592386 6.097666 4.339344 0.000000 3.577446 2.716422 2.828454 4.743987 3.457887 2.176342 3.916422 2.178408 3.908769 1.095209 3.432125 5.729272 5.703603 4.066236 2.763338 4.863472 4.098295 3.626234 3.318869 5.569487 4.911035 5.592262 4.681286 4.611201 4.536605 2.495740 5.005477 0.000000 5.009039 2.704912 4.527937 4.745089 3.452790 2.181242 2.882590 3.903310 2.171146 3.434200 1.095721 5.181548 5.187290 3.679414 4.026003 3.711153 4.950536 5.999069 4.141863 4.983775 5.960992 5.980110 5.578620 2.244867 3.782158 5.000629 2.480189 4.342075 0.000000 8.365077 6.446463 6.647986 2.207942 2.799326 5.107202 7.506195 3.581993 3.464980 4.678067 4.577907 1.104930 3.523575 7.946404 7.132936 7.945088 8.714314 7.639241 5.639234 8.701621 9.406645 9.404505 2.519278 7.355358 8.410564 3.748868 3.544647 5.485265 5.316659 0.000000 9.696581 7.662637 8.196028 2.200234 3.510793 6.249365 8.533484 4.532500 4.196638 5.809781 5.543551 1.106038 2.786231 8.743714 8.508692 8.473770 9.534845 9.237205 7.293104 9.025858 10.026627 9.791433 2.503398 8.309922 9.530985 4.580160 3.971329 6.658639 6.232066 1.792490 0.000000 8.706399 6.519482 7.281945 2.205767 2.843961 5.182540 7.281323 4.121877 2.932846 5.129316 4.219515 1.106214 2.829194 7.660194 7.493805 7.385195 8.632473 8.484685 6.310394 8.127719 9.273419 9.046299 3.095663 6.904451 8.259153 4.590525 2.464924 6.125761 4.718932 1.786661 1.786372 0.000000 8.361347 6.406396 7.741630 2.206841 2.792589 5.088577 6.819050 3.568562 3.452689 4.650191 4.565771 3.522923 1.104680 6.389669 7.462194 5.783617 7.014588 8.879442 7.458537 5.870415 7.084526 6.545946 2.520520 6.746016 7.906817 3.724297 3.540401 5.435330 5.318981 4.382657 3.801066 3.848797 0.000000 9.696356 7.645817 8.740903 2.200251 3.509604 6.243162 8.192906 4.526047 4.195467 5.797308 5.542185 2.789463 1.106059 7.965397 8.674185 7.382670 8.677902 9.864940 8.195031 7.574916 8.840441 8.320403 2.500574 8.006650 9.278957 4.565937 3.975775 6.634232 6.238848 3.802086 2.564260 3.165693 1.792915 0.000000 8.712303 6.503944 7.915924 2.205582 2.845263 5.179444 6.869129 4.119812 2.931969 5.120496 4.220107 2.826198 1.106125 6.729892 7.693281 6.057196 7.646338 9.192835 7.371386 6.418261 7.933638 7.372333 3.095282 6.526296 7.961341 4.581589 2.469062 6.104905 4.729412 3.848739 3.156208 2.651775 1.786162 1.786770 0.000000 5.397137 3.736313 6.132178 6.187755 5.037020 3.713069 2.758948 5.239983 4.136005 4.667061 3.384923 7.156078 5.993294 2.178261 5.022485 1.097549 3.439791 7.434560 6.418483 2.178396 3.917632 3.441039 6.879059 2.389478 3.617535 6.157568 4.409683 5.269125 3.098931 7.584646 8.055246 6.824422 5.585789 7.039802 5.544536 0.000000 2.420779 3.127366 4.327783 7.834521 6.428379 4.030160 2.737115 5.590904 6.190451 4.347533 5.106560 8.958683 8.251013 2.169471 3.053708 3.431232 1.096260 4.901568 5.527208 3.924614 2.190142 3.453320 8.021206 3.791372 2.648553 6.116390 7.074154 3.942247 5.339930 8.952930 9.935631 9.050322 7.692014 9.298688 8.327222 4.335491 0.000000 3.337462 4.389395 2.137582 8.551444 7.235767 5.100711 5.481993 6.301056 7.165120 5.179337 6.198733 8.906724 9.777828 6.515374 3.121966 7.797328 6.479669 1.108454 2.812440 8.861850 7.723728 8.832008 8.615912 6.122871 5.176777 6.665779 8.066820 4.664511 6.497791 8.241008 9.908619 9.072533 9.785817 10.699916 9.964750 8.096838 5.656793 0.000000 3.704960 4.385162 2.124418 7.509723 6.325810 4.676822 5.702383 5.204259 6.594225 4.266965 5.882652 7.967124 8.793295 6.462582 3.258131 7.653920 6.315389 1.107036 2.753442 8.568370 7.393070 8.455128 7.381493 6.428815 5.689136 5.327489 7.588684 3.577650 6.467927 7.282751 8.891516 8.331201 8.760391 9.639296 9.157500 8.025875 5.577181 1.798505 0.000000 2.321514 3.891816 2.103315 8.267455 6.913289 4.668826 4.871931 5.784961 6.972968 4.550935 5.991764 8.922815 9.356516 5.549284 2.503702 6.888628 5.194165 1.099842 3.419959 7.761327 6.301423 7.509624 8.238871 5.755905 4.594818 6.058170 7.980874 3.772997 6.419307 8.398195 9.911969 9.184099 9.168311 10.303550 9.626315 7.401296 4.281485 1.788778 1.806968 0.000000 4.259416 3.871971 2.107486 6.925910 5.713785 4.073976 5.163624 5.155628 5.505475 4.335615 4.735283 6.965052 8.223387 6.397192 3.307337 7.395274 6.844278 2.601339 1.107007 8.611392 8.139201 8.943622 7.166459 5.427297 5.230903 5.701131 6.245841 4.336741 5.002291 6.247441 7.974589 6.997434 8.470837 9.097840 8.298844 7.382513 6.354149 2.481889 2.829885 3.645592 0.000000 3.868065 2.560674 2.123443 5.769784 4.430517 2.588658 3.792733 4.117858 3.934758 3.270967 3.021811 5.927965 6.891987 5.047303 2.673456 5.865340 5.766908 3.401245 1.100087 7.135748 7.051158 7.656867 6.212790 3.868449 4.117804 4.930366 4.642529 3.641757 3.212307 5.436009 7.010087 5.808544 7.119240 7.845441 6.828236 5.722501 5.525775 3.655494 3.807154 4.201491 1.790300 0.000000 4.379363 3.421276 2.150702 5.274888 4.116459 3.032182 4.892970 3.458491 4.216355 2.868572 3.738664 5.454618 6.625431 5.840571 3.209641 6.677615 6.283944 2.982173 1.107593 7.763937 7.424203 8.098636 5.418146 5.203087 5.298003 3.933807 5.076629 2.989677 4.358147 4.766482 6.449048 5.660215 6.851255 7.468170 6.838984 6.692614 5.965251 3.478246 2.834262 3.902770 1.797812 1.787630 0.000000 6.870597 5.646438 7.905324 7.094970 6.246481 5.509755 4.735684 6.332024 5.766549 5.982886 5.391830 8.343166 6.507385 3.451025 6.736874 2.179665 3.924594 9.036836 8.397275 1.096121 3.440905 2.179581 7.583137 4.734338 5.456846 6.968498 6.037450 6.389220 5.406753 8.938472 9.059309 8.187890 5.747814 7.396824 6.227025 2.506739 5.020704 9.847342 9.523364 8.798595 9.434114 7.875728 8.520879 0.000000 4.894816 5.270288 6.610571 8.575229 7.420767 5.735338 4.729811 6.629651 7.388974 5.741375 6.619104 9.940821 8.636975 3.447407 5.435227 3.916310 2.175406 7.104420 7.745859 3.439347 1.096233 2.180167 8.636967 5.583903 4.875122 6.934391 8.198119 5.349470 6.949227 10.133922 10.773485 10.127764 7.813649 9.576802 8.803242 5.013857 2.523527 7.968316 7.578476 6.401869 8.662134 7.743921 7.970106 4.347211 0.000000 6.684434 6.233474 8.100507 8.246088 7.342401 6.322174 5.465429 6.955372 7.215190 6.436468 6.731809 9.667994 7.855509 3.939500 6.900071 3.442552 3.446183 8.907202 8.944583 2.180501 2.183547 1.096177 8.435953 5.935071 5.932022 7.325800 7.771795 6.425215 6.975541 10.126494 10.378428 9.752473 6.926236 8.706824 7.886034 4.347367 4.361428 9.799411 9.341881 8.401170 9.968630 8.702582 9.058275 2.512723 2.513428 0.000000 0.3079419 0.2186898 0.1444002 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= 258 259 259 260 260 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 16290 NPrTT= 82344 LenC2= 14378 LenP2D= 44939. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 5.52D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 261 261 261 261 261 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -921.418615107745 -921.425346121578 -0.006731013833 -921.710763128180 -0.285417006602 -921.745507909228 -0.034744781047 -921.882950056722 -0.137442147494 -921.886364641735 -0.003414585013 -921.887398518654 -0.001033876920 -921.887525756660 -0.000127238005 -921.887532682196 -0.000006925536 -921.887694840149 -0.000162157953 -921.887700615089 -0.000005774940 -921.887697683876 0.000002931213 -921.887701327928 -0.000003644052 -921.887701451077 -0.000000123150 -921.887701453564 -0.000000002487 -921.887701454081 -0.000000000517 -921.887701454101 -0.000000000020 -921.887701454143 -0.000000000043 -921.887701454 18 9.185250645221e+02 -5.730617803986e+03 2.097183849787e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237330 IEndB= 237330 NGot= 402653184 MDV= 402504587 LenX= 402504587 LenY= 402432322 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.56332573e+00 3.87656408e-02 2.67367387e-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 45 46 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.045093127 -0.009762945 -0.010258896 0.023686758 -0.005778558 0.005923594 -0.001735440 0.018819112 0.010337868 0.018300256 0.009119543 -0.001861662 0.014573944 0.004855966 -0.002920167 -0.063293981 -0.020371659 0.014291780 -0.017140779 -0.013766762 0.002760189 -0.003635382 -0.004799614 -0.004841474 -0.003134855 0.002974245 0.007417427 0.019906883 0.005890762 -0.034994096 0.025669345 0.020992071 0.017620054 0.000855597 -0.003064835 -0.000701894 -0.001277657 0.000904717 -0.002897155 0.010178383 -0.008294493 0.012461958 0.031827919 -0.001597309 0.004484556 0.005221724 0.012354293 -0.001064978 -0.015578272 -0.005934343 -0.001961499 -0.007036911 0.004149336 0.006783540 -0.003598598 -0.018582360 0.000395002 0.003876801 0.011690698 -0.003026649 -0.009306564 -0.003344051 -0.003869712 -0.007173028 0.008389630 -0.007782752 0.000414411 -0.003122650 -0.006270266 0.010332676 0.003525178 0.000568631 -0.002725172 -0.005246374 -0.000351429 0.004612394 0.000229486 -0.004844497 0.004500005 0.003968672 0.002779358 -0.006404772 -0.003809824 0.000885383 -0.007761227 -0.001228901 0.004210029 0.000437262 -0.006346647 0.000985308 0.006219070 0.002608818 -0.001441402 -0.001965256 0.002518103 0.006023324 -0.004375059 0.002622018 -0.003833071 0.006323373 0.002517658 -0.001391294 -0.001821325 0.002059102 0.006281112 0.006500217 0.000624221 0.003307840 0.002930258 -0.006610507 0.001066211 -0.000031190 -0.010814203 -0.001152238 0.008318891 -0.002106824 -0.006869217 -0.005219095 0.000642648 -0.000738740 0.002450523 -0.009618016 0.003528278 -0.000168398 0.006890781 -0.001016831 0.009566348 0.006878765 -0.000766161 0.001753764 0.006709501 -0.001233757 -0.005958132 -0.002190515 -0.002334491 -0.004022581 0.004456068 -0.003687117 0.063293981 0.010968190 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -921.919015469624 -921.919026233361 -0.000010763737 -921.919026113463 0.000000119898 -921.919026267041 -0.000000153579 -921.919026274991 -0.000000007949 -921.919026276727 -0.000000001736 -921.919026276908 -0.000000000182 -921.919026276886 0.000000000022 -921.919026277 8 9.170961069225e+02 -5.689827025021e+03 2.077695319829e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237330 IEndB= 237330 NGot= 402653184 MDV= 402504587 LenX= 402504587 LenY= 402432322 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.718840 -14.026067 -14.025986 -10.013036 -9.945978 -9.929096 -9.925765 -9.919082 -9.909613 -9.909452 -9.906780 -9.905400 -9.904719 -9.904292 -9.903858 -9.897793 -9.897352 -9.896920 -9.895460 -9.888593 -9.885161 -9.883746 -0.948237 -0.856398 -0.842835 -0.776640 -0.764875 -0.723643 -0.691229 -0.677041 -0.663257 -0.660313 -0.652854 -0.637119 -0.613994 -0.598534 -0.569149 -0.549112 -0.535239 -0.519945 -0.514158 -0.497690 -0.480084 -0.455889 -0.436829 -0.429830 -0.424088 -0.411776 -0.404367 -0.401907 -0.398731 -0.388693 -0.381927 -0.375051 -0.370953 -0.366036 -0.365453 -0.361097 -0.357236 -0.355908 -0.344578 -0.339365 -0.338477 -0.332079 -0.324735 -0.316038 -0.311725 -0.307982 -0.297141 -0.295106 -0.287895 -0.286414 -0.282565 -0.241952 -0.227642 -0.215875 -0.214449 -0.206383 -0.191366 -0.180860 -0.041292 -0.039620 -0.030911 -0.026114 0.004033 0.074722 0.080281 0.084045 0.087347 0.093282 0.099024 0.102801 0.109818 0.110355 0.111058 0.114677 0.125602 0.126890 0.135836 0.138347 0.140364 0.147294 0.148604 0.152804 0.157033 0.162198 0.167462 0.170527 0.172761 0.174125 0.181081 0.183656 0.187853 0.188450 0.193083 0.195276 0.202322 0.211683 0.218026 0.218928 0.222694 0.230219 0.232692 0.240482 0.250609 0.256876 0.260141 0.264403 0.276535 0.278241 0.280731 0.283958 0.288280 0.294011 0.307475 0.308103 0.309948 0.314662 0.321443 0.323660 0.333643 0.335432 0.340495 0.341480 0.353722 0.359721 0.369771 0.373341 0.374289 0.381795 0.387243 0.392205 0.396858 0.401916 0.404378 0.411560 0.413501 0.424222 0.426249 0.429621 0.435333 0.441007 0.443759 0.457462 0.458943 0.468722 0.473939 0.482411 0.489264 0.491193 0.500453 0.502137 0.525698 0.533108 0.542103 0.557101 0.568770 0.586489 0.591279 0.610794 0.616944 0.632840 0.633819 0.639335 0.649493 0.659542 0.666631 0.678742 0.701994 0.706434 0.725385 0.744212 0.749530 0.756406 0.782813 0.793737 0.811840 0.845352 0.861765 0.881852 0.894017 0.909502 0.914986 0.920852 0.924011 0.931008 0.936988 0.950368 0.951991 0.970296 0.998572 1.005603 1.019336 1.024923 1.040817 1.050600 1.062276 1.072208 1.079003 1.089379 1.096081 1.106570 1.111168 1.119741 1.127598 1.130765 1.133743 1.157624 1.168748 1.188906 1.194910 1.212179 1.229029 1.236101 1.251282 1.279105 1.296605 1.341504 1.379431 1.384838 1.438360 1.464090 1.511164 1.532390 1.604263 1.738454 22.311059 22.346526 22.435717 22.523835 22.547310 22.551810 22.568828 22.575527 22.583277 22.601111 22.623951 22.633809 22.654260 22.677314 22.686314 22.690659 22.737638 22.784635 22.798296 31.513746 31.582020 41.585904 29.117626 22.047116 22.045759 15.959147 15.956108 15.957215 15.957590 15.957667 15.958976 15.955239 15.953978 15.954377 15.954489 15.954142 15.955326 15.955948 15.956157 15.955100 15.955895 15.954439 15.957200 15.957164 2.275733 2.151736 1.919003 1.503763 1.506441 1.444259 1.549254 1.595584 1.606742 1.655455 1.496886 1.627687 1.348945 1.612990 1.485787 1.485493 1.437474 1.537067 1.477010 1.293935 1.388977 1.086415 1.229324 1.225620 1.268800 1.160560 1.238760 1.367536 1.311345 1.266266 1.160542 1.243717 1.282449 1.053038 1.331089 1.234036 1.284412 1.025560 1.447492 1.265996 1.076984 1.574240 1.496898 1.166906 1.176444 1.122407 1.235307 1.441312 1.398381 1.360643 1.277312 1.526138 1.136495 1.179965 1.328825 1.939707 2.110831 1.739422 1.375018 1.570396 1.456027 1.396054 2.156075 1.217083 1.375706 1.555942 1.262035 1.446928 1.264665 1.352125 1.097694 1.248958 1.020928 1.254520 1.575570 1.156141 1.166514 1.061503 1.201448 0.993269 1.190545 1.089110 1.295770 1.330444 1.193550 1.238641 1.424352 1.439253 1.249958 1.162547 1.121477 1.287774 1.134659 1.411591 1.406698 1.251548 1.299931 1.315619 1.386631 1.135477 1.240483 1.226677 1.296975 1.477737 1.481605 1.466491 1.498349 1.579936 1.810524 1.464436 1.426286 1.462713 1.692742 1.386008 1.589515 1.273642 1.432317 1.521773 1.401111 1.752036 1.508162 2.066301 1.993138 1.882308 1.917881 1.898613 1.903091 1.665221 1.983771 1.903078 1.736655 1.855801 2.257972 1.941579 1.959321 2.099921 1.844799 1.760943 1.987277 2.108328 2.536005 2.151387 2.070085 1.869418 2.209409 2.023873 2.002185 2.208316 1.857007 2.192234 2.313813 1.811686 2.231916 1.716046 2.000019 2.282374 2.304339 2.264376 2.524195 3.225986 2.210349 3.228315 1.890035 2.231560 1.951634 2.010011 1.966943 2.346122 2.561101 2.414131 2.328387 2.282257 2.569144 2.458690 2.530436 2.672828 2.775060 2.790777 2.720200 2.801805 2.949879 2.802095 2.936625 2.937977 2.852381 3.008344 3.112385 2.891953 2.877690 2.935717 2.959067 2.875675 2.851533 2.747579 2.767914 2.939673 2.906507 2.655914 2.799268 2.668584 2.708731 2.654593 2.629623 2.656143 2.736655 2.686953 2.717002 2.770858 2.688854 2.732498 2.694907 2.545780 2.613777 2.731852 2.811536 3.006751 2.885540 2.848567 2.894023 3.735874 3.149485 2.979873 4.124599 5.197230 57.408556 57.406114 57.394873 57.403543 57.399662 57.410348 57.405962 57.397022 57.408361 57.401749 57.397248 57.402174 57.396868 57.386792 57.381073 57.396463 57.399302 57.382903 57.382517 80.072799 80.070625 105.844031 9.170961069225D+02 PT8969.300S 2017-09-14T01:59:51.000+02:00 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 45 46 O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.247939 -0.232085 -0.149805 -0.253063 0.611549 0.517479 -0.628303 -0.515702 -0.455477 -0.366447 -0.433551 -0.704799 -0.705549 0.534134 0.162342 -0.398121 -0.378184 -0.605671 -0.646832 -0.242172 -0.249236 -0.244011 0.213353 0.216204 0.249193 0.245668 0.240833 0.276398 0.240141 0.225973 0.216042 0.212273 0.230154 0.214981 0.212487 0.241791 0.271794 0.228370 0.212457 0.266251 0.229359 0.259845 0.242599 0.225809 0.229644 0.229820 0.00000 -9.92910 -9.92576 -9.91908 -9.90961 -9.90945 -9.90678 -9.90540 -9.90472 -9.90429 -9.90386 -9.89779 -9.89735 -9.89692 -9.89546 -9.88859 -9.88516 -9.88375 -0.94824 -0.85640 -0.84284 -0.77664 -0.76487 -0.72364 -0.69123 -0.67704 -0.66326 -0.66031 -0.65285 -0.63712 -0.61399 -0.59853 -0.56915 -0.54911 -0.53524 -0.51994 -0.51416 -0.49769 -0.48008 -0.45589 -0.43683 -0.42983 -0.42409 -0.41178 -0.40437 -0.40191 -0.39873 -0.38869 -0.38193 -0.37505 -0.37095 -0.36604 -0.36545 -0.36110 -0.35724 -0.35591 -0.34458 -0.33937 -0.33848 -0.33208 -0.32473 -0.31604 -0.31172 -0.30798 -0.29714 -0.29511 -0.28790 -0.28641 -0.28256 -0.24195 -0.22764 -0.21587 -0.21445 -0.20638 -0.19137 -0.18086 -0.04129 -0.03962 -0.03091 -0.02611 0.00403 0.07472 0.08028 0.08405 0.08735 0.09328 0.09902 0.10280 0.10982 0.11035 0.11106 0.11468 0.12560 0.12689 0.13584 0.13835 0.14036 0.14729 0.14860 0.15280 0.15703 0.16220 0.16746 0.17053 0.17276 0.17413 0.18108 0.18366 0.18785 0.18845 0.19308 0.19528 0.20232 0.21168 0.21803 0.21893 0.22269 0.23022 0.23269 0.24048 0.25061 0.25688 0.26014 0.26440 0.27653 0.27824 0.28073 0.28396 0.28828 0.29401 0.30748 0.30810 0.30995 0.31466 0.32144 0.32366 0.33364 0.33543 0.34050 0.34148 0.35372 0.35972 0.36977 0.37334 0.37429 0.38179 0.38724 0.39221 0.39686 0.40192 0.40438 0.41156 0.41350 0.42422 0.42625 0.42962 0.43533 0.44101 0.44376 0.45746 0.45894 0.46872 0.47394 0.48241 0.48926 0.49119 0.50045 0.50214 0.52570 0.53311 0.54210 0.55710 0.56877 0.58649 0.59128 0.61079 0.61694 0.63284 0.63382 0.63934 0.64949 0.65954 0.66663 0.67874 0.70199 0.70643 0.72539 0.74421 0.74953 0.75641 0.78281 0.79374 0.81184 0.84535 0.86176 0.88185 0.89402 0.90950 0.91499 0.92085 0.92401 0.93101 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5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 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 45 H 1S 2S 46 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|45 H 1S|2S|46 H 1S|2S 1.13249 0.85923 0.96613 0.86770 1.02695 1.28347 1.07714 0.24685 0.44330 0.40875 1.15915 0.83103 0.80890 0.76031 0.97366 0.96721 1.14340 0.10830 0.14151 0.35992 1.15914 0.83119 0.81421 0.68646 0.98173 0.99567 1.10987 0.09673 0.16554 0.30780 1.17432 0.81409 0.72220 0.60995 0.85328 0.85853 0.90634 0.06204 0.05198 0.18734 1.17442 0.81397 0.75559 0.40722 0.86310 0.81309 0.89989 -0.05429 0.05078 -0.29616 1.17438 0.81400 0.75996 0.36396 0.81539 0.83235 0.92340 -0.03813 0.09143 -0.18079 1.17430 0.81411 0.72887 0.72527 0.85872 0.89977 0.88636 0.17158 0.15772 0.15995 1.17440 0.81400 0.75039 0.56967 0.87283 0.81694 0.92156 0.16797 0.19021 0.19622 1.17437 0.81399 0.74890 0.56493 0.87539 0.82459 0.91645 0.15339 0.23307 0.10420 1.17436 0.81398 0.75109 0.53656 0.88697 0.83412 0.90024 0.13104 0.21113 0.09782 1.17434 0.81400 0.74665 0.55765 0.87428 0.83543 0.91560 0.12622 0.18708 0.18134 1.17428 0.81433 0.72653 0.68967 0.87888 0.91717 0.90084 0.16343 0.23333 0.19434 1.17428 0.81432 0.72647 0.69082 0.92249 0.85618 0.91885 0.23150 0.12835 0.22851 1.17441 0.81397 0.75803 0.37941 0.81334 0.90363 0.86246 0.07827 -0.19215 -0.08142 1.17446 0.81433 0.78546 0.17187 0.85764 0.84303 0.79464 0.04221 0.11170 0.17815 1.17440 0.81405 0.75366 0.54685 0.81600 0.91609 0.87638 0.21934 0.05452 0.22524 1.17440 0.81401 0.75336 0.57576 0.79620 0.95793 0.85598 0.16786 0.18444 0.10064 1.17426 0.81438 0.73355 0.69637 0.96702 0.82538 0.89382 0.20377 0.12011 0.18479 1.17425 0.81438 0.73294 0.70852 0.81047 0.96120 0.91576 0.11090 0.20454 0.19856 1.17442 0.81415 0.75518 0.51941 0.80814 0.93397 0.86248 0.15995 0.14213 0.05953 1.17442 0.81413 0.75504 0.52435 0.81354 0.91330 0.87642 0.21878 -0.04621 0.18617 1.17443 0.81418 0.75544 0.53322 0.80881 0.92475 0.86725 0.17989 0.06588 0.11682 0.51807 0.27169 0.51695 0.27584 0.50729 0.23081 0.51626 0.25136 0.51695 0.25440 0.51445 0.23616 0.51651 0.25199 0.51106 0.26380 0.51097 0.27604 0.51145 0.27888 0.51065 0.25873 0.51102 0.27759 0.51153 0.27919 0.51672 0.26582 0.50913 0.20101 0.51084 0.26465 0.51197 0.27160 0.50509 0.21960 0.51212 0.26609 0.51101 0.22906 0.51020 0.24633 0.51656 0.26245 0.51636 0.26068 0.51635 0.25925 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 45 46 O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.312007 -0.253399 -0.148344 -0.240067 0.572391 0.444070 -0.576654 -0.474192 -0.409271 -0.337316 -0.412600 -0.692813 -0.691771 0.490031 0.226506 -0.396529 -0.380591 -0.613440 -0.631515 -0.229372 -0.229946 -0.240658 0.210242 0.207212 0.261896 0.232379 0.228647 0.249395 0.231502 0.225143 0.212996 0.209666 0.230619 0.211391 0.209289 0.217455 0.289856 0.224508 0.216429 0.275305 0.221788 0.259931 0.243474 0.220999 0.222961 0.224406 0.00000 1.60987724e+00 4.00574715e-02 1.17507776e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.0919 0.1018 0.2987 4.1040 -136.6231 -122.1349 -123.5109 -6.3967 1.7625 1.7640 -9.2001 5.2881 3.9121 -6.3967 1.7625 1.7640 -5.0611 -16.8998 -3.3832 4.3279 36.8053 -30.3315 -21.7095 3.5700 -7.8899 6.9117 -5847.1964 -3735.8597 -768.7006 -176.0763 62.6305 -352.2855 104.5968 24.2247 111.6077 -1676.0105 -1036.7719 -789.5130 -17.9439 48.2114 -68.6669 0 -921.9190263 9.109E-9 9.026E-6 -6.8400642,3.931539,2.9085252,-4.755775,1.3103429,1.3114738 C01 [X(C19H24N2O1)] 1.6098772 0.0400575 0.1175078 @ 0.000011375 0.000000458 0.000007507 -0.000006598 -0.000025279 -0.000019862 0.000017992 -0.000019067 -0.000010849 0.000013758 -0.000012406 0.000005266 -0.000006311 -0.000009854 -0.000020379 0.000028233 0.000008528 -0.000011980 -0.000020599 0.000020444 -0.000001913 0.000006750 0.000020440 0.000003627 -0.000008805 -0.000010308 0.000006381 -0.000030082 -0.000003602 0.000009536 0.000003416 0.000009421 0.000010406 -0.000006034 0.000006321 -0.000004976 -0.000005236 0.000006864 -0.000007009 0.000012145 -0.000010488 0.000011182 -0.000023939 0.000028618 0.000021466 -0.000002753 -0.000006330 -0.000001143 -0.000004154 0.000012686 -0.000009083 0.000000345 0.000015764 0.000012707 0.000001550 0.000001886 0.000009306 -0.000001801 0.000000822 -0.000005904 0.000000514 -0.000013086 0.000009081 0.000002838 0.000006720 0.000006868 0.000002994 -0.000006408 -0.000001491 0.000006269 0.000002866 0.000002021 0.000007813 -0.000003869 0.000004766 -0.000000613 -0.000005610 -0.000001622 0.000003533 -0.000001081 -0.000003189 0.000007467 0.000003552 -0.000000410 0.000004319 -0.000001133 -0.000000856 -0.000000429 -0.000000432 -0.000003863 0.000000209 -0.000000156 -0.000004291 0.000003309 0.000001652 -0.000003930 -0.000000413 -0.000002489 -0.000003427 0.000001169 -0.000001480 -0.000005831 -0.000001320 -0.000004745 -0.000003333 0.000002363 0.000002366 -0.000000615 -0.000002439 0.000000205 0.000002234 -0.000007289 -0.000001269 -0.000000487 0.000003228 -0.000002413 0.000001294 -0.000004286 -0.000003613 0.000001021 -0.000003487 -0.000002759 0.000006678 -0.000001694 0.000004982 -0.000003085 -0.000005324 -0.000005384 -0.000003229 -0.000000153 -0.000000552 0.000001676 0.000001021 0.000000397 0.000000497 0.000001152 -0.000001180 -0.000000768 272.2160999999998 AuxInfo=1/0/N:12,13,18,19,22,20,21,16,17,8,9,10,11,7,4,14,5,6,15,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,22.1/rA:46O1NNCC3C3CC3C3C3C3CCC3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2;s2;s5;s5;s6s8;s6s9;s4;s4;s7;s1s2s3;s14;s14;s3;s3;s16;s17;s20s21;s4;s7;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000178278 EM64L-G09RevD.01 14-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C19H24N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 272.2160999999998 0 1 AuxInfo=1/0/N:12,13,18,19,22,20,21,16,17,8,9,10,11,7,4,14,5,6,15,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,22.1/rA:46O1NNCC3C3CC3C3C3C3CCC3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2;s2;s5;s5;s6s8;s6s9;s4;s4;s7;s1s2s3;s14;s14;s3;s3;s16;s17;s20s21;s4;s7;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14949.inp" -scrdir="/scratch/" chk=000178278-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 000178278 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000153 0.000046 0.091969 0.025459 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.926920e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1773.1166315875 268 624 268 80 80 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 46 46 46 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 0 0 272.2160999999998 AuxInfo=1/0/N:12,13,18,19,22,20,21,16,17,8,9,10,11,7,4,14,5,6,15,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,22.1/rA:46O1NNCC3C3CC3C3C3C3CCC3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2;s2;s5;s5;s6s8;s6s9;s4;s4;s7;s1s2s3;s14;s14;s3;s3;s16;s17;s20s21;s4;s7;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.353730 0.000000 2.334679 2.401131 0.000000 7.843626 5.841661 6.649239 0.000000 6.345324 4.311127 5.244673 1.530596 0.000000 3.601929 1.439822 2.965761 4.402107 2.871533 0.000000 2.780757 1.498045 3.721565 6.653930 5.165645 2.515262 0.000000 5.454053 3.777793 4.366716 2.566399 1.417212 2.453842 4.833507 0.000000 6.049324 3.772117 5.115650 2.574826 1.419573 2.457247 4.398831 2.424785 0.000000 4.044044 2.489518 3.150636 3.872611 2.469876 1.417679 3.659534 1.411039 2.813772 0.000000 4.820728 2.479765 4.123710 3.874591 2.466663 1.419475 3.063905 2.807720 1.409091 2.438213 0.000000 8.643113 6.586201 7.152272 1.552448 2.551975 5.186328 7.477476 3.638870 3.167780 4.830674 4.476682 0.000000 8.644164 6.566968 7.769705 1.552394 2.550480 5.179137 7.087505 3.633112 3.164022 4.817535 4.473533 2.553863 0.000000 3.469998 2.538070 4.719480 6.694012 5.311677 3.111182 1.525945 4.927464 4.735156 3.894659 3.657059 7.765401 6.880996 0.000000 1.277445 1.421236 1.395387 6.740443 5.239500 2.517580 2.476104 4.419796 4.934704 3.032291 3.743857 7.443328 7.632287 3.419349 0.000000 4.867374 3.561189 5.885040 6.458761 5.251688 3.697384 2.557220 5.174478 4.584634 4.464622 3.773916 7.572512 6.332487 1.416698 4.676100 0.000000 3.261868 3.223455 4.906863 7.399763 6.050431 3.887119 2.555768 5.380179 5.747136 4.283377 4.748152 8.588625 7.631190 1.420063 3.601855 2.444855 0.000000 2.781222 3.740513 1.471633 7.750004 6.430670 4.342431 4.930871 5.389574 6.477332 4.246883 5.562237 8.245341 8.942359 5.800725 2.459712 7.065137 5.690934 0.000000 3.676040 2.921566 1.471000 6.039238 4.742902 2.990913 4.312090 4.137767 4.554195 3.247541 3.753857 6.250567 7.279751 5.449685 2.543751 6.403828 5.924980 2.495809 0.000000 5.822568 4.774446 6.977237 6.963461 5.938190 4.797380 3.860260 5.821753 5.487450 5.275730 4.916299 8.227669 6.610491 2.460328 5.766009 1.414240 2.828479 8.050843 7.586100 0.000000 4.561114 4.523343 6.170149 7.841780 6.652123 4.940849 3.854404 6.001928 6.487245 5.119135 5.694954 9.169166 7.861548 2.456068 4.930115 2.820087 1.411856 6.872210 7.182444 2.445907 0.000000 5.699620 5.168910 7.102007 7.642632 6.605228 5.330869 4.369258 6.208284 6.378297 5.567410 5.770909 9.005685 7.387563 2.843324 5.873614 2.448119 2.453139 7.969175 7.930038 1.413223 1.415931 0.000000 8.051656 6.262213 6.814037 1.108944 2.142460 4.847761 7.179006 2.597938 3.454137 4.007862 4.609107 2.163099 2.162805 7.136044 6.994601 7.000386 7.655751 7.757252 6.294855 7.397719 8.018324 7.899121 0.000000 3.751680 2.122583 4.350371 6.568844 5.141664 2.786328 1.105125 5.109345 4.119361 4.121098 2.796746 7.257630 6.908335 2.168608 3.287226 2.642309 3.454950 5.670159 4.622736 4.050525 4.617845 4.859459 7.242954 0.000000 2.348324 2.087922 3.764026 7.682586 6.173943 3.397721 1.102608 5.743778 5.422523 4.468624 4.048479 8.458753 8.174628 2.168083 2.470385 3.334434 2.786713 4.773510 4.542048 4.532532 4.141398 4.857127 8.173597 1.789367 0.000000 6.038221 4.655198 4.910522 2.764015 2.174939 3.441256 5.746532 1.097358 3.422766 2.168240 3.904994 3.870084 3.856934 5.719380 5.089240 5.987556 5.965021 5.703583 4.752942 6.468648 6.444610 6.686224 2.329205 6.121324 6.607380 0.000000 6.973327 4.641331 6.058571 2.786917 2.182867 3.441560 5.080304 3.425751 1.096871 3.910494 2.163184 3.043030 3.044475 5.422516 5.868146 5.060359 6.550781 7.448959 5.379567 5.931356 7.242203 6.974558 3.841050 4.592386 6.097666 4.339344 0.000000 3.577446 2.716421 2.828454 4.743986 3.457887 2.176342 3.916422 2.178407 3.908769 1.095209 3.432125 5.729271 5.703603 4.066236 2.763337 4.863471 4.098295 3.626234 3.318869 5.569487 4.911035 5.592261 4.681286 4.611201 4.536605 2.495739 5.005477 0.000000 5.009039 2.704912 4.527937 4.745088 3.452790 2.181241 2.882589 3.903309 2.171146 3.434199 1.095721 5.181548 5.187290 3.679414 4.026002 3.711152 4.950535 5.999069 4.141863 4.983775 5.960991 5.980109 5.578620 2.244868 3.782158 5.000628 2.480189 4.342075 0.000000 8.365077 6.446463 6.647986 2.207942 2.799326 5.107203 7.506195 3.581994 3.464981 4.678067 4.577906 1.104930 3.523575 7.946405 7.132936 7.945088 8.714315 7.639241 5.639234 8.701621 9.406645 9.404505 2.519279 7.355359 8.410564 3.748869 3.544648 5.485266 5.316660 0.000000 9.696580 7.662636 8.196028 2.200234 3.510793 6.249365 8.533483 4.532500 4.196638 5.809780 5.543550 1.106039 2.786231 8.743715 8.508691 8.473770 9.534845 9.237204 7.293104 9.025857 10.026627 9.791433 2.503397 8.309922 9.530985 4.580160 3.971330 6.658639 6.232066 1.792489 0.000000 8.706399 6.519482 7.281945 2.205767 2.843961 5.182540 7.281323 4.121878 2.932847 5.129316 4.219515 1.106213 2.829194 7.660195 7.493804 7.385195 8.632474 8.484685 6.310394 8.127719 9.273419 9.046299 3.095663 6.904452 8.259153 4.590525 2.464925 6.125761 4.718933 1.786661 1.786372 0.000000 8.361348 6.406396 7.741630 2.206841 2.792589 5.088577 6.819050 3.568563 3.452689 4.650191 4.565771 3.522923 1.104680 6.389670 7.462193 5.783617 7.014589 8.879443 7.458537 5.870415 7.084526 6.545946 2.520520 6.746017 7.906817 3.724298 3.540402 5.435330 5.318981 4.382657 3.801066 3.848797 0.000000 9.696356 7.645817 8.740903 2.200251 3.509603 6.243161 8.192905 4.526047 4.195467 5.797308 5.542185 2.789464 1.106058 7.965397 8.674184 7.382669 8.677902 9.864940 8.195031 7.574916 8.840441 8.320403 2.500574 8.006650 9.278956 4.565938 3.975775 6.634232 6.238847 3.802087 2.564261 3.165694 1.792915 0.000000 8.712302 6.503944 7.915924 2.205582 2.845263 5.179444 6.869129 4.119813 2.931968 5.120495 4.220107 2.826198 1.106125 6.729893 7.693280 6.057195 7.646338 9.192835 7.371386 6.418261 7.933637 7.372333 3.095282 6.526297 7.961341 4.581589 2.469062 6.104904 4.729411 3.848740 3.156208 2.651775 1.786162 1.786770 0.000000 5.397137 3.736313 6.132178 6.187754 5.037019 3.713068 2.758947 5.239983 4.136005 4.667060 3.384924 7.156077 5.993294 2.178262 5.022484 1.097548 3.439791 7.434560 6.418482 2.178396 3.917632 3.441039 6.879059 2.389478 3.617534 6.157567 4.409682 5.269125 3.098931 7.584646 8.055245 6.824422 5.585789 7.039801 5.544536 0.000000 2.420779 3.127365 4.327782 7.834520 6.428379 4.030160 2.737115 5.590903 6.190451 4.347533 5.106560 8.958682 8.251013 2.169471 3.053708 3.431233 1.096260 4.901567 5.527207 3.924614 2.190143 3.453319 8.021206 3.791371 2.648552 6.116389 7.074154 3.942246 5.339930 8.952930 9.935630 9.050322 7.692014 9.298688 8.327222 4.335491 0.000000 3.337461 4.389395 2.137582 8.551444 7.235767 5.100711 5.481993 6.301055 7.165120 5.179337 6.198732 8.906724 9.777829 6.515373 3.121966 7.797328 6.479669 1.108454 2.812440 8.861849 7.723727 8.832007 8.615912 6.122871 5.176777 6.665778 8.066821 4.664511 6.497791 8.241008 9.908619 9.072533 9.785817 10.699916 9.964750 8.096837 5.656792 0.000000 3.704960 4.385161 2.124418 7.509722 6.325810 4.676823 5.702383 5.204258 6.594225 4.266965 5.882652 7.967123 8.793295 6.462582 3.258130 7.653919 6.315389 1.107035 2.753442 8.568369 7.393070 8.455128 7.381493 6.428815 5.689136 5.327488 7.588685 3.577650 6.467927 7.282751 8.891515 8.331201 8.760391 9.639296 9.157500 8.025874 5.577181 1.798505 0.000000 2.321514 3.891816 2.103315 8.267454 6.913289 4.668826 4.871931 5.784960 6.972968 4.550935 5.991764 8.922814 9.356516 5.549284 2.503702 6.888628 5.194165 1.099842 3.419959 7.761326 6.301423 7.509623 8.238872 5.755905 4.594818 6.058169 7.980874 3.772997 6.419307 8.398195 9.911968 9.184098 9.168311 10.303550 9.626315 7.401295 4.281484 1.788777 1.806967 0.000000 4.259415 3.871970 2.107486 6.925910 5.713785 4.073976 5.163624 5.155627 5.505475 4.335615 4.735282 6.965052 8.223387 6.397192 3.307337 7.395274 6.844278 2.601339 1.107008 8.611391 8.139201 8.943622 7.166459 5.427297 5.230903 5.701130 6.245841 4.336741 5.002291 6.247441 7.974589 6.997434 8.470837 9.097840 8.298844 7.382512 6.354149 2.481890 2.829885 3.645592 0.000000 3.868065 2.560674 2.123443 5.769784 4.430517 2.588659 3.792732 4.117857 3.934759 3.270967 3.021811 5.927965 6.891988 5.047303 2.673456 5.865340 5.766907 3.401245 1.100086 7.135748 7.051158 7.656867 6.212791 3.868449 4.117804 4.930365 4.642530 3.641757 3.212307 5.436010 7.010087 5.808545 7.119241 7.845441 6.828236 5.722501 5.525774 3.655494 3.807154 4.201490 1.790299 0.000000 4.379364 3.421276 2.150703 5.274888 4.116459 3.032182 4.892969 3.458491 4.216355 2.868572 3.738663 5.454617 6.625431 5.840571 3.209640 6.677614 6.283944 2.982174 1.107593 7.763937 7.424203 8.098635 5.418147 5.203087 5.298003 3.933806 5.076629 2.989677 4.358147 4.766482 6.449047 5.660214 6.851255 7.468170 6.838983 6.692613 5.965251 3.478246 2.834262 3.902770 1.797812 1.787630 0.000000 6.870597 5.646437 7.905324 7.094970 6.246481 5.509755 4.735684 6.332024 5.766548 5.982885 5.391830 8.343166 6.507385 3.451026 6.736874 2.179665 3.924595 9.036836 8.397275 1.096122 3.440905 2.179582 7.583137 4.734338 5.456845 6.968498 6.037449 6.389220 5.406752 8.938473 9.059309 8.187891 5.747815 7.396824 6.227025 2.506739 5.020704 9.847342 9.523364 8.798595 9.434114 7.875728 8.520879 0.000000 4.894816 5.270288 6.610570 8.575229 7.420767 5.735339 4.729811 6.629651 7.388974 5.741375 6.619105 9.940821 8.636976 3.447407 5.435227 3.916310 2.175407 7.104420 7.745858 3.439347 1.096234 2.180167 8.636968 5.583904 4.875122 6.934391 8.198119 5.349470 6.949227 10.133922 10.773485 10.127764 7.813649 9.576802 8.803242 5.013858 2.523527 7.968316 7.578476 6.401869 8.662134 7.743921 7.970106 4.347212 0.000000 6.684433 6.233474 8.100507 8.246088 7.342401 6.322174 5.465429 6.955372 7.215190 6.436468 6.731809 9.667994 7.855509 3.939500 6.900071 3.442553 3.446183 8.907202 8.944583 2.180501 2.183546 1.096177 8.435953 5.935071 5.932022 7.325800 7.771795 6.425215 6.975540 10.126495 10.378428 9.752473 6.926237 8.706824 7.886035 4.347367 4.361427 9.799410 9.341881 8.401170 9.968630 8.702581 9.058275 2.512723 2.513428 0.000000 C19H24N2O 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 0 0 272.2160999999998 AuxInfo=1/0/N:12,13,18,19,22,20,21,16,17,8,9,10,11,7,4,14,5,6,15,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,22.1/rA:46O1NNCC3C3CC3C3C3C3CCC3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2;s2;s5;s5;s6s8;s6s9;s4;s4;s7;s1s2s3;s14;s14;s3;s3;s16;s17;s20s21;s4;s7;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3079419 0.2186898 0.1444002 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= 16290 NPrTT= 82344 LenC2= 14378 LenP2D= 44939. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 5.52D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 261 261 261 261 261 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -921.481753261116 -921.430259266414 0.051493994702 -921.744904321414 -0.314645055000 -921.719121470493 0.025782850921 -921.870989504854 -0.151868034361 -921.917829008280 -0.046839503426 -921.918821456426 -0.000992448146 -921.919074848950 -0.000253392524 -921.919080671684 -0.000005822734 -921.919025821201 0.000054850483 -921.919027874388 -0.000002053187 -921.919026838936 0.000001035452 -921.919029797273 -0.000002958337 -921.919029869880 -0.000000072606 -921.919029872238 -0.000000002358 -921.919029872322 -0.000000000084 -921.919029872380 -0.000000000058 -921.919029872402 -0.000000000022 -921.919029872 18 9.170960810046e+02 -5.689827086764e+03 2.077695344300e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 237778 IEndB= 237778 NGot= 402653184 MDV= 402504139 LenX= 402504139 LenY= 402431874 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 402652452 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= 780000000 NMat= 141 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.50D-14 1.00D-09 XBig12= 4.19D+02 1.11D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.50D-14 1.00D-09 XBig12= 1.57D+02 3.03D+00. 138 vectors produced by pass 2 Test12= 1.50D-14 1.00D-09 XBig12= 4.76D-01 5.22D-02. 138 vectors produced by pass 3 Test12= 1.50D-14 1.00D-09 XBig12= 1.83D-04 7.90D-04. 79 vectors produced by pass 4 Test12= 1.50D-14 1.00D-09 XBig12= 2.25D-08 1.17D-05. 6 vectors produced by pass 5 Test12= 1.50D-14 1.00D-09 XBig12= 2.29D-12 1.37D-07. 3 vectors produced by pass 6 Test12= 1.50D-14 1.00D-09 XBig12= 1.46D-15 2.48D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 640 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 219.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 249.895 18.221 230.573 -14.506 -1.929 177.747 433.297 51.606 373.194 -41.973 -14.758 374.496 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7554.300S 2017-09-14T02:31:32.000+02:00 -18.71884 -14.02607 -14.02600 -10.01304 -9.94597 -9.92911 -9.92576 -9.91908 -9.90962 -9.90945 -9.90676 -9.90539 -9.90471 -9.90429 -9.90387 -9.89780 -9.89735 -9.89693 -9.89546 -9.88860 -9.88516 -9.88375 -0.94824 -0.85640 -0.84284 -0.77664 -0.76488 -0.72364 -0.69123 -0.67704 -0.66326 -0.66031 -0.65285 -0.63712 -0.61399 -0.59854 -0.56915 -0.54911 -0.53524 -0.51995 -0.51416 -0.49768 -0.48008 -0.45589 -0.43683 -0.42983 -0.42409 -0.41177 -0.40437 -0.40191 -0.39874 -0.38869 -0.38193 -0.37505 -0.37095 -0.36604 -0.36545 -0.36110 -0.35724 -0.35590 -0.34458 -0.33937 -0.33848 -0.33208 -0.32473 -0.31603 -0.31172 -0.30798 -0.29714 -0.29511 -0.28789 -0.28642 -0.28256 -0.24195 -0.22764 -0.21589 -0.21445 -0.20639 -0.19136 -0.18086 -0.04129 -0.03961 -0.03093 -0.02611 0.00403 0.07472 0.08030 0.08405 0.08734 0.09329 0.09903 0.10280 0.10982 0.11037 0.11106 0.11468 0.12560 0.12688 0.13583 0.13834 0.14036 0.14729 0.14860 0.15280 0.15702 0.16221 0.16745 0.17052 0.17276 0.17412 0.18108 0.18365 0.18785 0.18845 0.19309 0.19527 0.20233 0.21168 0.21802 0.21893 0.22268 0.23018 0.23268 0.24048 0.25061 0.25684 0.26016 0.26442 0.27653 0.27824 0.28074 0.28396 0.28830 0.29400 0.30749 0.30812 0.30998 0.31463 0.32144 0.32366 0.33364 0.33542 0.34048 0.34147 0.35375 0.35970 0.36977 0.37333 0.37428 0.38178 0.38725 0.39220 0.39685 0.40192 0.40438 0.41161 0.41350 0.42422 0.42624 0.42965 0.43531 0.44103 0.44378 0.45746 0.45896 0.46880 0.47393 0.48245 0.48926 0.49116 0.50043 0.50217 0.52568 0.53311 0.54217 0.55709 0.56877 0.58653 0.59127 0.61080 0.61694 0.63281 0.63382 0.63933 0.64944 0.65954 0.66663 0.67865 0.70204 0.70639 0.72536 0.74419 0.74950 0.75641 0.78279 0.79374 0.81183 0.84537 0.86175 0.88186 0.89400 0.90952 0.91500 0.92086 0.92403 0.93102 0.93699 0.95036 0.95198 0.97030 0.99856 1.00560 1.01933 1.02495 1.04081 1.05060 1.06230 1.07216 1.07900 1.08938 1.09607 1.10658 1.11117 1.11975 1.12760 1.13077 1.13375 1.15763 1.16874 1.18890 1.19489 1.21217 1.22904 1.23610 1.25129 1.27912 1.29662 1.34151 1.37945 1.38484 1.43834 1.46411 1.51119 1.53240 1.60424 1.73846 22.31106 22.34653 22.43572 22.52384 22.54731 22.55181 22.56882 22.57553 22.58328 22.60111 22.62395 22.63381 22.65427 22.67731 22.68631 22.69065 22.73765 22.78464 22.79830 31.51375 31.58201 41.58590 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 45 46 O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.312024 -0.253468 -0.148334 -0.240218 0.572435 0.444431 -0.576720 -0.474343 -0.409199 -0.337476 -0.412659 -0.692801 -0.691715 0.489992 0.226517 -0.396724 -0.380359 -0.613364 -0.631505 -0.229359 -0.229945 -0.240625 0.210272 0.207250 0.261916 0.232405 0.228650 0.249407 0.231472 0.225151 0.212997 0.209671 0.230622 0.211383 0.209302 0.217488 0.289780 0.224482 0.216407 0.275281 0.221783 0.259880 0.243478 0.221006 0.222963 0.224420 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O N N C C C C C C C C C C C C C C C C C C C -0.312024 -0.253468 -0.148334 -0.029947 0.572435 0.444431 -0.107554 -0.241938 -0.180549 -0.088070 -0.181187 -0.044982 -0.040408 0.489992 0.226517 -0.179236 -0.090579 0.102806 0.093636 -0.008353 -0.006982 -0.016205 0.00000 -1.55317915e+00 4.22815010e-01 1.21872846e-01 2.49895324e+02 1.82209656e+01 2.30573104e+02 -1.45057165e+01 -1.92897715e+00 1.77746757e+02 -8.3087 -2.4718 -0.0008 -0.0006 -0.0004 7.4499 17.4277 24.2677 30.2238 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.2527 24.2210 30.2190 46.8038 60.9190 62.3738 73.7253 94.8811 105.1792 129.6089 139.7779 168.2423 186.8964 210.7662 214.3356 227.7687 242.3904 251.8692 253.6631 292.1827 333.4680 353.1937 387.1533 406.5790 408.0124 409.3199 417.5912 429.1028 467.3162 495.1952 535.7898 563.7397 571.7046 617.3258 633.5971 643.8640 649.3281 709.9944 712.6518 745.0068 751.0288 762.2655 812.0318 833.5012 839.4062 844.0203 864.9674 890.0015 917.3409 933.0166 948.2628 951.3311 953.1862 966.0005 986.1064 989.3683 996.7863 1006.2673 1014.7403 1027.1052 1052.4201 1057.6015 1058.1859 1088.3466 1099.9935 1112.6252 1116.6698 1139.8855 1156.0567 1170.9505 1187.0557 1188.9247 1191.3514 1210.3409 1222.7053 1230.3592 1243.3491 1294.6389 1306.1012 1306.9030 1326.3700 1337.0054 1363.3909 1376.6005 1377.8793 1380.3275 1388.7687 1395.3442 1416.2186 1419.1600 1439.5013 1444.0390 1461.3182 1466.5303 1466.9825 1467.8202 1470.8429 1479.3259 1481.7255 1483.6629 1486.0610 1497.8152 1505.6301 1568.9168 1581.0291 1593.4474 1614.0334 1620.2616 2958.5423 2965.6640 2972.7842 2975.5054 2978.6050 3014.5747 3031.9428 3035.7993 3064.8620 3072.0444 3076.7537 3081.4307 3083.1402 3112.6138 3112.9992 3116.4175 3117.7581 3122.0123 3122.8909 3134.3247 3143.2292 3144.9847 3151.5979 3159.5046 3.5699 4.0834 3.4770 3.7435 3.4832 3.6665 3.5217 1.3418 3.1844 3.4484 4.2412 3.1630 1.2130 1.6544 1.6639 3.0052 3.0329 1.2199 2.8649 3.2180 3.3727 3.2681 3.0462 3.0553 2.8908 3.0569 2.5365 4.2880 3.5178 3.3926 3.3733 3.4287 3.7365 6.1922 6.3960 4.0336 3.9980 2.0128 6.2735 3.3073 3.8902 2.3422 3.3745 1.2998 3.0379 1.7210 1.2454 2.5628 1.1807 1.4731 2.5274 1.4158 1.4329 1.3834 1.3530 6.0274 2.7466 1.6321 2.1670 2.2605 1.5324 2.0429 1.6127 1.6179 1.2269 2.5519 1.5033 1.3898 1.7332 1.0597 1.6125 1.1790 1.2490 2.6792 1.8662 2.7410 5.5181 1.6272 1.7005 1.4018 1.7257 1.4101 1.4309 1.1975 3.0857 3.8794 3.6189 1.2208 1.1742 2.7327 1.4552 1.7101 1.1291 1.0674 1.0460 1.0512 1.0471 1.0485 2.1481 1.1177 1.0507 1.2738 2.3337 5.1288 6.5893 6.0519 5.9849 6.3896 1.0372 1.0377 1.0349 1.0354 1.0842 1.0628 1.1006 1.1012 1.1000 1.0991 1.1005 1.0997 1.0998 1.0864 1.0963 1.0880 1.0877 1.0869 1.0962 1.0919 1.0953 1.0962 1.0956 1.1016 0.0006 0.0014 0.0019 0.0048 0.0076 0.0084 0.0113 0.0071 0.0208 0.0341 0.0488 0.0527 0.0250 0.0433 0.0450 0.0919 0.1050 0.0456 0.1086 0.1619 0.2210 0.2402 0.2690 0.2976 0.2835 0.3018 0.2606 0.4652 0.4526 0.4902 0.5706 0.6420 0.7195 1.3904 1.5128 0.9852 0.9932 0.5978 1.8772 1.0815 1.2928 0.8018 1.3110 0.5320 1.2612 0.7223 0.5490 1.1960 0.5854 0.7555 1.3390 0.7550 0.7670 0.7606 0.7752 3.4761 1.6079 0.9737 1.3147 1.4050 1.0000 1.3463 1.0640 1.1291 0.8746 1.8613 1.1044 1.0640 1.3647 0.8561 1.3387 0.9819 1.0445 2.3124 1.6438 2.4447 5.0260 1.6069 1.7092 1.4106 1.7888 1.4851 1.5671 1.3371 3.4516 4.3549 4.1123 1.4004 1.3875 3.2426 1.7766 2.1010 1.4205 1.3526 1.3263 1.3343 1.3347 1.3519 2.7787 1.4496 1.3671 1.6838 3.1170 7.4382 9.7043 9.0535 9.1861 9.8832 5.3489 5.3771 5.3883 5.4011 5.6672 5.6905 5.9611 5.9792 6.0878 6.1116 6.1378 6.1524 6.1594 6.2013 6.2593 6.2256 6.2294 6.2420 6.2989 6.3203 6.3761 6.3881 6.4116 6.4788 0.8430 0.3845 0.2041 1.3764 1.2049 1.1787 0.9710 1.0174 4.9716 0.5143 0.4227 0.6466 0.3083 0.4055 0.3893 0.9373 4.7061 0.0124 3.0674 1.9854 4.0555 0.5108 7.4133 4.6990 0.4906 0.0720 7.8132 3.4390 4.4050 0.5543 4.6345 15.0208 17.1215 0.5888 1.1145 44.0812 2.6043 66.7148 16.6268 11.8946 7.0434 21.5562 1.7105 1.0736 14.7863 41.5555 0.3703 1.9066 2.7845 2.2210 19.6518 1.5762 0.3908 0.9620 0.5341 0.4554 12.7035 8.1589 4.3295 6.3649 29.6655 18.9827 6.0374 42.3967 1.5580 1.8564 10.3580 0.0744 0.5305 1.5001 162.9401 20.5031 72.5838 17.4130 2.9243 71.5985 21.0138 10.1191 14.1674 2.3794 2.8210 4.7818 69.0037 19.6288 144.6824 10.2227 71.0966 15.0448 51.1067 8.9428 51.3034 15.1597 42.8874 13.9376 0.7560 4.7920 10.9461 16.2873 23.5168 9.1944 23.9532 66.9817 150.7761 244.2593 93.3583 2.7338 1.7147 7.6274 47.8843 112.0700 31.6449 39.7610 17.0702 33.8177 64.0077 19.4246 0.6386 107.2242 24.4058 41.0257 3.0045 8.7479 12.2654 9.4128 29.8582 5.0232 2.8492 20.5581 17.7973 20.8306 3.6982 35.3464 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 -0.01 0.08 -0.01 -0.01 0.03 -0.02 -0.04 -0.03 -0.01 -0.01 0.02 -0.01 -0.02 0.02 -0.01 -0.02 0.03 -0.02 -0.03 0.03 0.02 -0.11 0.00 -0.04 0.06 0.04 0.02 -0.11 0.01 -0.04 0.07 0.04 0.00 0.11 -0.09 -0.08 0.02 0.17 0.02 0.00 -0.01 -0.01 -0.02 0.03 -0.06 0.00 -0.12 0.12 0.03 0.06 0.00 -0.06 -0.03 -0.04 -0.03 -0.08 -0.03 0.03 -0.16 0.14 0.06 0.03 0.07 0.06 -0.09 0.02 -0.11 0.00 -0.06 -0.06 0.00 -0.03 -0.02 0.08 0.04 -0.17 -0.01 -0.06 0.13 0.06 0.04 -0.17 -0.01 -0.06 0.14 0.06 0.05 0.09 -0.20 0.00 0.12 -0.09 -0.03 0.22 -0.07 -0.09 -0.06 0.25 -0.08 0.03 0.17 -0.11 0.13 0.20 -0.13 -0.02 -0.18 0.16 0.03 0.15 -0.03 -0.03 -0.05 0.03 -0.09 -0.07 0.03 -0.06 0.02 -0.06 -0.01 -0.11 -0.06 0.01 -0.06 -0.02 -0.06 -0.10 -0.09 0.04 -0.25 0.22 0.08 0.08 0.09 0.08 -0.12 -0.04 0.01 -0.05 -0.01 -0.04 -0.04 -0.05 -0.01 0.03 -0.05 0.08 -0.01 -0.03 0.01 -0.02 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