Gaussian 09 GINC-KIMIK2032 CBGUSER 000148282 EM64L-G09RevD.01 23-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 321.67579999999975 0 1 AuxInfo=1/0/N:24,21,22,18,8,15,14,17,20,23,11,7,19,10,9,13,16,6,12,1,5,3,4,2/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.3,23.2/rA:46ClONN2NC3CCC3C3CC3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s7;s6;s6;s5s8;s4s9;s4s10;s9;s10;s2s12;s13;s14;s5;s16s18;s15;s17s21;s1s19;s2;s7;s7;s8;s8;s3;s11;s11;s14;s15;s5;s17;s19;s19;s18;s20;s21;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6375.inp" -scrdir="/scratch/" chk=000148282.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000148282 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 35 16 14 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 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R48 1 2 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 14 14 15 15 16 17 17 18 18 19 19 19 20 21 21 22 23 23 24 24 24 23 16 24 6 7 29 12 13 11 19 34 9 10 8 25 26 11 27 28 12 14 13 15 30 31 16 17 18 32 21 33 20 22 35 20 38 23 36 37 39 22 40 41 42 43 44 45 46 1.7799 1.3671 1.4241 1.4212 1.4244 1.0114 1.3471 1.3471 1.4578 1.4562 1.0195 1.3986 1.3985 1.5282 1.0941 1.0962 1.5317 1.0979 1.098 1.4051 1.4058 1.4051 1.4058 1.0971 1.0965 1.3924 1.3924 1.3917 1.0854 1.3917 1.07 1.397 1.3972 1.0885 1.389 1.0857 1.5209 1.0971 1.0971 1.0867 1.3889 1.0863 1.0861 1.0947 1.0947 1.0946 1.0946 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 16 6 6 7 12 11 11 19 3 3 9 3 3 3 8 8 25 7 7 7 11 11 27 6 6 12 6 6 13 5 5 5 8 8 30 4 4 9 4 4 10 9 9 18 10 10 21 2 2 12 13 13 22 14 14 20 5 5 5 23 23 36 16 16 18 15 15 22 17 17 21 1 1 1 19 19 42 2 2 2 44 44 45 2 3 3 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 24 7 29 29 13 19 34 34 9 10 10 8 25 26 25 26 26 11 27 28 27 28 28 12 14 14 13 15 15 8 30 31 30 31 31 9 16 16 10 17 17 18 32 32 21 33 33 12 20 20 22 35 35 20 38 38 23 36 37 36 37 37 18 39 39 22 40 40 21 41 41 19 42 43 42 43 43 44 45 46 45 46 46 116.859 122.5233 118.9553 118.4705 120.0854 110.9042 109.8025 109.9854 119.7094 119.7184 120.5722 110.7148 114.2447 110.6852 100.8614 104.2547 115.1053 114.6033 108.9562 109.2204 109.3951 107.9921 106.3531 117.7734 121.7822 120.4444 117.7748 121.7782 120.4469 111.9526 109.9528 110.1844 108.1704 109.3569 107.082 121.8971 120.0582 118.0446 121.897 120.0573 118.0457 120.3831 122.9817 116.6303 120.3812 130.3295 107.4225 120.0572 118.2837 121.6591 121.654 119.7705 118.5754 119.5027 120.2645 120.2326 109.9964 109.9433 110.0955 109.2336 109.6733 107.8632 119.9659 120.3803 119.6538 119.5066 120.5326 119.8837 119.9656 119.9258 120.1044 110.2815 107.612 107.4278 111.3807 111.4531 108.523 110.7865 110.5327 108.2785 110.0174 108.5675 108.5897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 24 24 16 16 16 7 7 29 29 6 6 6 29 29 29 13 13 12 12 19 19 19 34 34 34 11 11 11 34 34 34 3 3 10 10 3 3 9 9 3 3 3 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 6 6 14 14 6 6 12 12 6 6 15 15 6 6 13 13 4 4 9 9 4 4 10 10 9 9 32 32 10 10 33 33 2 2 12 12 13 13 35 35 14 14 38 38 5 5 5 36 36 36 37 37 37 15 15 40 40 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 16 16 24 24 24 6 6 6 6 7 7 7 7 7 7 12 12 13 13 11 11 11 11 11 11 19 19 19 19 19 19 9 9 9 9 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 20 20 20 20 22 22 22 22 20 20 20 20 23 23 23 23 23 23 23 23 23 22 22 22 22 12 20 44 45 46 9 10 9 10 8 25 26 8 25 26 9 16 10 17 8 30 31 8 30 31 23 36 37 23 36 37 12 14 12 14 13 15 13 15 11 27 28 11 27 28 11 27 28 5 30 31 5 30 31 5 30 31 4 16 4 16 18 32 18 32 4 17 4 17 21 33 21 33 2 20 2 20 22 35 22 35 20 38 20 38 22 40 22 40 18 39 18 39 21 41 21 41 16 39 16 39 1 42 43 1 42 43 1 42 43 17 41 17 41 -89.9956 90.0434 60.2295 -61.9888 179.1811 -160.021 20.0046 22.6134 -157.361 146.7267 33.6943 -98.1747 -35.8955 -148.9279 79.203 -0.0052 179.999 0.0061 -179.9997 179.5678 -60.1658 57.6353 -58.6706 61.5957 179.3969 -178.913 -58.5844 60.1154 59.4326 179.7612 -61.539 -179.978 0.0204 -0.0038 179.9946 179.9788 -0.016 0.0046 -179.9902 -57.694 179.3864 63.5997 63.6102 -59.3095 -175.0961 -176.7535 60.3268 -55.4599 -57.9866 -179.2868 64.4189 64.6962 -56.604 -172.8983 -179.9517 58.7481 -57.5462 0.0041 179.9999 -179.9944 0.0015 179.9972 0.8206 -0.0044 -179.181 -0.0058 179.9999 179.9891 -0.0052 179.9928 17.6326 -0.0019 -162.362 0.0397 179.9993 -179.9562 0.0033 -179.9863 -0.1577 0.0082 179.8368 0.0024 -179.825 179.2298 -0.5977 0.0063 -176.7971 165.9946 -10.8089 179.9549 -0.028 -0.0053 -179.9883 -0.0039 179.2425 -179.8345 -0.5881 0.0024 179.9854 179.8298 -0.1871 -179.3276 61.2602 -60.0996 59.9157 -59.4964 179.1438 -58.1028 -177.515 61.1252 -0.0035 -179.2485 176.821 -2.424 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 255 276 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= 18528 NPrTT= 93234 LenC2= 15921 LenP2D= 49301. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 3.63D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00266 0.00346 0.00437 0.00536 0.00700 0.00886 0.01078 0.01229 0.01394 0.01666 0.01869 0.01963 0.01993 0.02076 0.02110 0.02115 0.02137 0.02154 0.02163 0.02179 0.02185 0.02188 0.02207 0.02211 0.02222 0.02243 0.02284 0.02317 0.02394 0.02602 0.03316 0.04087 0.04533 0.04683 0.04877 0.05394 0.05623 0.05787 0.05877 0.05922 0.07806 0.08511 0.08872 0.09409 0.09437 0.10250 0.10695 0.12491 0.12712 0.12818 0.12980 0.13643 0.14385 0.14919 0.15219 0.15931 0.15972 0.15995 0.15997 0.16004 0.16028 0.16052 0.16226 0.16363 0.16576 0.21698 0.22017 0.22106 0.22292 0.22448 0.22542 0.22739 0.23686 0.24201 0.24414 0.24604 0.24802 0.24889 0.25076 0.25285 0.25872 0.27639 0.29391 0.29887 0.30522 0.33766 0.33898 0.33946 0.33973 0.34037 0.34061 0.34088 0.34189 0.34234 0.34269 0.34346 0.34408 0.34505 0.34988 0.35172 0.35235 0.35271 0.35297 0.35359 0.36344 0.36975 0.37267 0.37578 0.38720 0.39290 0.40823 0.41500 0.41814 0.42785 0.43038 0.43503 0.44535 0.44775 0.45148 0.45533 0.45651 0.45940 0.46497 0.46619 0.46914 0.47490 0.48680 0.53058 0.54553 0.54840 0.73183 0.85140 RFO step: Lambda=-1.97773487D-07. 1 2 3 0.00144608 0.00000109 0.00000000 0.00000062 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 3.58871 2.62867 2.79723 2.64137 2.80320 1.93168 2.58910 2.58875 2.79011 2.79271 1.94128 2.73129 2.71466 2.92503 2.08038 2.09454 2.92388 2.09680 2.09761 2.76336 2.71186 2.75112 2.71892 2.11048 2.09011 2.75650 2.72079 2.63795 2.07211 2.63267 2.06732 2.64833 2.63003 2.06829 2.68897 2.06992 2.90085 2.08705 2.10321 2.06725 2.71344 2.07019 2.07066 2.07507 2.08065 2.07682 2.08669 2.08324 2.13329 2.16202 2.01592 1.98189 2.06119 2.05262 1.96995 1.97160 2.09999 2.11127 2.07191 1.94708 1.88591 1.93262 1.88969 1.91332 1.89377 1.97613 1.88474 1.92806 1.92163 1.89632 1.85307 2.05292 2.14231 2.08775 2.06049 2.15438 2.06699 1.95130 1.97715 1.87085 1.89599 1.90563 1.85959 2.15410 2.07071 2.05833 2.15549 2.05385 2.07380 2.10298 2.11580 2.06410 2.11414 2.08078 2.08684 2.18024 2.00239 2.09870 2.11258 2.04216 2.12821 2.10723 2.09586 2.07989 1.89309 1.89498 1.99133 1.89705 1.91592 1.86948 2.10960 2.05883 2.11466 2.09934 2.09478 2.08887 2.09620 2.09782 2.08878 1.91016 1.85166 1.83466 1.95467 1.97001 1.93475 1.93157 1.93645 1.81190 1.90365 1.94970 1.92971 -0.58319 2.62395 1.37200 -0.74377 -2.81690 -2.31336 0.83502 0.28016 -2.85465 1.93152 -0.14377 -2.21557 -0.67139 -2.74667 1.46471 0.05350 -3.09824 -0.05382 3.07681 2.80767 -1.32626 0.71992 -1.13154 1.01772 3.06390 -2.58666 -0.52806 1.55522 1.35326 -2.87134 -0.78805 3.00680 -0.11326 -0.14143 3.02170 -3.00649 0.19132 0.14178 -2.94359 -1.03830 3.11251 1.09302 1.03472 -1.09765 -3.11714 3.09773 0.96536 -1.05413 -0.97942 3.10917 1.08774 1.13224 -1.06236 -3.08379 -3.12836 0.96022 -1.06121 0.04437 -3.08714 -3.11806 0.03361 3.13581 -0.03304 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0.00032 0.00017 0.00013 0.00027 0.00012 0.00007 -0.00076 -0.00052 -0.00059 -0.00062 -0.00039 -0.00045 -0.00063 -0.00040 -0.00046 -0.00015 -0.00023 0.00003 -0.00005 0.00028 0.00054 0.00008 0.00034 -0.00009 -0.00002 -0.00020 -0.00012 0.00005 0.00001 0.00016 0.00012 -0.00014 -0.00013 -0.00006 -0.00005 0.00008 0.00015 0.00001 0.00008 -0.00001 -0.00002 -0.00027 -0.00028 -0.00008 -0.00010 -0.00004 -0.00005 0.00012 0.00007 0.00012 0.00006 0.00007 0.00006 -0.00001 -0.00002 -0.00009 -0.00003 -0.00008 -0.00002 -0.00012 -0.00004 -0.00021 -0.00001 0.00007 -0.00010 -0.00006 0.00002 -0.00014 -0.00004 -0.00003 -0.00002 -0.00001 0.00016 -0.00006 0.00006 0.00011 -0.00020 -0.00004 0.00004 -0.00006 0.00008 -0.00001 -0.00002 0.00005 -0.00009 0.00010 0.00002 0.00003 0.00009 0.00001 -0.00001 -0.00002 0.00004 0.00007 0.00008 -0.00005 -0.00001 0.00003 0.00007 0.00000 -0.00002 -0.00002 0.00002 0.00003 -0.00003 0.00000 0.00000 0.00001 0.00010 -0.00002 -0.00008 0.00001 0.00008 0.00001 0.00000 0.00003 -0.00001 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0.00056 0.00078 0.00032 -0.00102 -0.00066 -0.00078 -0.00042 -0.00027 -0.00047 -0.00053 -0.00051 -0.00070 -0.00077 -0.00072 -0.00092 -0.00098 -0.00117 -0.00105 -0.00112 -0.00104 -0.00093 -0.00099 -0.00095 -0.00084 -0.00091 -0.00018 -0.00031 0.00027 0.00014 0.00075 0.00158 0.00027 0.00110 0.00017 0.00036 -0.00017 0.00002 -0.00026 -0.00035 0.00010 0.00001 -0.00086 -0.00073 -0.00074 -0.00061 0.00006 0.00017 -0.00012 -0.00001 -0.00022 -0.00010 -0.00102 -0.00090 -0.00013 -0.00021 -0.00004 -0.00012 0.00080 0.00045 0.00069 0.00034 0.00009 0.00004 -0.00002 -0.00008 -0.00027 0.00009 -0.00039 -0.00003 -0.00096 -0.00112 -0.00117 -0.00098 -0.00113 -0.00119 -0.00106 -0.00121 -0.00126 0.00003 0.00009 0.00011 0.00016 3.58887 2.62861 2.79730 2.64148 2.80300 1.93164 2.58914 2.58870 2.79019 2.79270 1.94126 2.73134 2.71456 2.92513 2.08039 2.09457 2.92397 2.09680 2.09761 2.76334 2.71190 2.75119 2.71899 2.11043 2.09010 2.75652 2.72086 2.63795 2.07209 2.63265 2.06734 2.64836 2.62999 2.06829 2.68897 2.06993 2.90095 2.08703 2.10314 2.06726 2.71352 2.07020 2.07066 2.07510 2.08065 2.07675 2.08672 2.08324 2.13325 2.16204 2.01610 1.98234 2.06121 2.05285 1.96986 1.97166 2.10000 2.11121 2.07195 1.94713 1.88593 1.93285 1.88923 1.91350 1.89372 1.97579 1.88487 1.92810 1.92189 1.89628 1.85304 2.05295 2.14233 2.08771 2.06051 2.15437 2.06696 1.95127 1.97695 1.87094 1.89622 1.90555 1.85958 2.15409 2.07063 2.05842 2.15550 2.05382 2.07382 2.10293 2.11578 2.06417 2.11412 2.08081 2.08684 2.18031 2.00243 2.09860 2.11258 2.04212 2.12826 2.10729 2.09584 2.07985 1.89308 1.89501 1.99125 1.89704 1.91594 1.86953 2.10960 2.05884 2.11464 2.09939 2.09478 2.08883 2.09618 2.09786 2.08875 1.91005 1.85188 1.83448 1.95459 1.97017 1.93474 1.93165 1.93650 1.81181 1.90352 1.94983 1.92969 -0.58205 2.62498 1.37285 -0.74285 -2.81592 -2.31339 0.83523 0.28160 -2.85296 1.93195 -0.14281 -2.21470 -0.67233 -2.74709 1.46420 0.05308 -3.09854 -0.05339 3.07706 2.80670 -1.32710 0.71901 -1.13226 1.01712 3.06323 -2.58400 -0.52541 1.55791 1.35574 -2.86885 -0.78554 3.00782 -0.11270 -0.14064 3.02202 -3.00752 0.19066 0.14100 -2.94401 -1.03858 3.11204 1.09249 1.03422 -1.09835 -3.11790 3.09701 0.96443 -1.05511 -0.98059 3.10811 1.08662 1.13120 -1.06329 -3.08478 -3.12932 0.95938 -1.06211 0.04418 -3.08746 -3.11779 0.03375 3.13656 -0.03146 0.01644 3.13161 -0.04437 3.10849 3.04354 -0.08679 -3.13746 0.06164 0.06091 -3.02317 0.01680 3.08958 -3.13426 -0.06148 -3.08189 0.03720 0.04909 -3.11500 -0.04055 3.12294 3.12671 0.00701 0.00482 -3.11545 3.08871 -0.03155 3.11904 -0.03786 0.03955 -3.11734 0.01704 3.12849 -3.10093 0.01052 0.01242 -3.11338 3.13232 0.00651 -3.11330 1.12137 -1.07692 1.11258 -0.93592 -3.13422 -0.92702 -2.97552 1.10937 -0.04501 3.12657 3.07532 -0.03628 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000131 0.000022 0.006440 0.001446 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.450788e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 14 14 15 15 16 17 17 18 18 19 19 19 20 21 21 22 23 23 24 24 24 23 16 24 6 7 29 12 13 11 19 34 9 10 8 25 26 11 27 28 12 14 13 15 30 31 16 17 18 32 21 33 20 22 35 20 38 23 36 37 39 22 40 41 42 43 44 45 46 1.8991 1.391 1.4802 1.3978 1.4834 1.0222 1.3701 1.3699 1.4765 1.4778 1.0273 1.4453 1.4365 1.5479 1.1009 1.1084 1.5472 1.1096 1.11 1.4623 1.4351 1.4558 1.4388 1.1168 1.106 1.4587 1.4398 1.3959 1.0965 1.3932 1.094 1.4014 1.3918 1.0945 1.4229 1.0954 1.5351 1.1044 1.113 1.0939 1.4359 1.0955 1.0957 1.0981 1.101 1.099 1.1042 1.1024 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 16 6 6 7 12 11 11 19 3 3 9 3 3 3 8 8 25 7 7 7 11 11 27 6 6 12 6 6 13 5 5 5 8 8 30 4 4 9 4 4 10 9 9 18 10 10 21 2 2 12 13 13 22 14 14 20 5 5 5 23 23 36 16 16 18 15 15 22 17 17 21 1 1 1 19 19 42 2 2 2 44 44 45 2 3 3 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 24 7 29 29 13 19 34 34 9 10 10 8 25 26 25 26 26 11 27 28 27 28 28 12 14 14 13 15 15 8 30 31 30 31 31 9 16 16 10 17 17 18 32 32 21 33 33 12 20 20 22 35 35 20 38 38 23 36 37 36 37 37 18 39 39 22 40 40 21 41 41 19 42 43 42 43 43 44 45 46 45 46 46 122.2282 123.8744 115.5036 113.5541 118.0975 117.6066 112.8701 112.9642 120.3204 120.967 118.7115 111.5594 108.0547 110.7312 108.2714 109.6249 108.5048 113.2241 107.9875 110.4698 110.1013 108.651 106.173 117.6238 122.7453 119.6195 118.0574 123.4371 118.4296 111.8014 113.2825 107.1917 108.6324 109.1845 106.5467 123.4211 118.6427 117.9337 123.5003 117.6767 118.82 120.4917 121.2263 118.2642 121.1312 119.2197 119.5674 124.9188 114.7284 120.2466 121.0421 117.0074 121.9373 120.7354 120.0839 119.1691 108.4663 108.5746 114.0947 108.6928 109.7742 107.1134 120.871 117.9624 121.1609 120.2833 120.0218 119.6836 120.1032 120.1963 119.6781 109.4443 106.0923 105.1185 111.9944 112.8735 110.8531 110.6711 110.9503 103.8142 109.0714 111.7095 110.5644 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 24 24 16 16 16 7 7 29 29 6 6 6 29 29 29 13 13 12 12 19 19 19 34 34 34 11 11 11 34 34 34 3 3 10 10 3 3 9 9 3 3 3 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 6 6 14 14 6 6 12 12 6 6 15 15 6 6 13 13 4 4 9 9 4 4 10 10 9 9 32 32 10 10 33 33 2 2 12 12 13 13 35 35 14 14 38 38 5 5 5 36 36 36 37 37 37 15 15 40 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 16 16 24 24 24 6 6 6 6 7 7 7 7 7 7 12 12 13 13 11 11 11 11 11 11 19 19 19 19 19 19 9 9 9 9 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 20 20 20 20 22 22 22 22 20 20 20 20 23 23 23 23 23 23 23 23 23 22 22 22 12 20 44 45 46 9 10 9 10 8 25 26 8 25 26 9 16 10 17 8 30 31 8 30 31 23 36 37 23 36 37 12 14 12 14 13 15 13 15 11 27 28 11 27 28 11 27 28 5 30 31 5 30 31 5 30 31 4 16 4 16 18 32 18 32 4 17 4 17 21 33 21 33 2 20 2 20 22 35 22 35 20 38 20 38 22 40 22 40 18 39 18 39 21 41 21 41 16 39 16 39 1 42 43 1 42 43 1 42 43 17 41 17 -33.4146 150.3415 78.61 -42.6151 -161.3966 -132.5459 47.8429 16.0519 -163.5592 110.6677 -8.2372 -126.9428 -38.4676 -157.3725 83.9219 3.0652 -177.5162 -3.0834 176.2884 160.8675 -75.9892 41.2482 -64.8322 58.3112 175.5485 -148.2045 -30.2559 89.1074 77.536 -164.5154 -45.1521 172.277 -6.4891 -8.1032 173.1307 -172.2594 10.9621 8.1234 -168.6552 -59.4904 178.3336 62.6254 59.2853 -62.8907 -178.5989 177.487 55.3109 -60.3972 -56.1166 178.1421 62.3229 64.8725 -60.8688 -176.688 -179.2421 55.0166 -60.8026 2.5422 -176.8802 -178.6516 1.926 179.6689 -1.8929 0.9265 179.3646 -2.552 178.083 174.3913 -4.9738 -179.7484 3.5514 3.4843 -173.2159 1.0115 177.0619 -179.5378 -3.4874 -176.5826 2.1221 2.8195 -178.4758 -2.3107 178.9372 179.2057 0.4536 0.2835 -178.49 176.9723 -1.8011 178.6618 -2.1948 2.2267 -178.6299 0.9713 179.2474 -177.6689 0.6073 0.7273 -178.3885 179.4907 0.3749 -178.3239 64.3139 -61.6361 63.8027 -53.5595 -179.5094 -53.0536 -170.4158 63.6343 -2.5808 179.1341 176.1968 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 321.67579999999975 AuxInfo=1/0/N:24,21,22,18,8,15,14,17,20,23,11,7,19,10,9,13,16,6,12,1,5,3,4,2/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.3,23.2/rA:46ClONN2NC3CCC3C3CC3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s7;s6;s6;s5s8;s4s9;s4s10;s9;s10;s2s12;s13;s14;s5;s16s18;s15;s17s21;s1s19;s2;s7;s7;s8;s8;s3;s11;s11;s14;s15;s5;s17;s19;s19;s18;s20;s21;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.903733 0.000000 6.987311 6.065952 0.000000 8.045524 2.751933 4.191434 0.000000 4.022000 7.932878 3.518307 6.229426 0.000000 7.090479 4.790634 1.421237 2.770198 4.171335 0.000000 6.887411 7.262017 1.424380 5.100781 3.021095 2.495107 0.000000 6.459629 8.306686 2.429852 6.385749 2.478080 3.713653 1.528208 0.000000 7.197765 3.656275 2.438465 2.406083 4.877534 1.398568 3.735712 4.716312 0.000000 7.486544 4.990696 2.438535 2.406082 4.668441 1.398519 2.910770 4.349298 2.429302 0.000000 5.111394 8.094019 2.976372 6.490725 1.457799 4.025124 2.575013 1.531723 4.710044 4.823532 0.000000 7.689861 2.390539 3.707253 1.347055 5.875199 2.400382 4.878245 5.981180 1.405131 2.764923 5.938434 0.000000 7.950358 4.098975 3.707293 1.347063 5.709639 2.400352 4.304528 5.707670 2.764926 1.405125 6.025317 2.334178 0.000000 7.215094 4.138882 2.843642 3.681529 5.052502 2.450190 4.225689 4.827630 1.405825 3.725616 4.610996 2.439792 4.170171 0.000000 7.785360 6.356462 2.843682 3.681512 4.637004 2.450065 2.607017 4.073624 3.725556 1.405783 4.841844 4.170129 2.439781 4.900053 0.000000 8.148988 1.367079 4.836845 2.373281 6.828765 3.665426 6.102222 7.067626 2.398561 4.157327 6.854701 1.392445 3.608007 2.772189 5.562571 0.000000 8.642364 4.940921 4.836886 2.373242 6.536964 3.665358 5.150182 6.591692 4.157290 2.398534 7.007167 3.607960 1.392405 5.562573 2.772219 4.746295 0.000000 7.716549 3.646173 4.235298 4.168570 6.154565 3.716320 5.612400 6.144815 2.427407 4.856470 5.768581 2.821726 4.996231 1.391708 6.133876 2.412381 6.355107 0.000000 2.712500 8.087207 4.583972 6.780058 1.456244 5.053212 4.369280 3.773159 5.434266 5.642435 2.400158 6.312729 6.485822 5.414471 5.828189 7.041654 7.354555 6.269384 0.000000 8.167946 2.372865 5.058522 3.659020 6.959371 4.185117 6.417870 7.147667 2.786796 5.026894 6.793153 2.435692 4.769765 2.402133 6.409023 1.397024 6.012415 1.389028 7.031454 0.000000 8.500670 6.920082 4.235295 4.168526 5.647605 3.716156 3.880743 5.270962 4.856375 2.427311 6.043198 4.996158 2.821673 6.133836 1.391665 6.355082 2.412412 7.283064 6.798496 7.375929 0.000000 8.904758 6.313029 5.058522 3.659069 6.520203 4.185005 4.992584 6.420257 5.026869 2.786731 7.025337 4.769780 2.435706 6.409042 2.402068 6.012494 1.397151 7.375998 7.502069 7.205149 1.388942 0.000000 1.779860 8.265266 5.524226 6.937684 2.438953 5.705163 5.250187 4.916312 6.079385 6.000770 3.744550 6.689909 6.621341 6.290863 6.136769 7.408559 7.282224 7.064053 1.520889 7.586355 6.859733 7.398488 0.000000 8.404736 1.424068 6.783481 3.375129 8.065554 5.507958 7.867786 8.839137 4.456684 5.603756 8.443889 3.224744 4.635424 4.948531 6.911239 2.378234 5.310593 4.441275 8.024735 3.204957 7.370400 6.670862 7.969909 0.000000 6.295700 7.272279 2.122697 4.965374 2.597375 2.720264 1.094117 2.040257 3.989856 2.754627 2.718567 4.941515 4.051387 4.677911 2.253552 6.215706 4.728411 6.021926 3.969075 6.681016 3.359599 4.463888 4.578084 7.708663 0.000000 7.932942 7.841563 2.081721 5.576471 4.005658 3.077581 1.096191 2.088550 4.366874 3.281440 3.457753 5.457607 4.669987 4.894881 2.685909 6.714552 5.372640 6.281794 5.398054 7.072807 3.817167 5.039902 6.263858 8.560946 1.848368 0.000000 6.697134 9.221224 3.365374 7.140741 2.768327 4.564748 2.151956 1.097915 5.678388 4.959061 2.160675 6.877180 6.320072 5.893971 4.393669 8.025894 7.033118 7.220441 4.106575 8.184304 5.403144 6.654838 5.097985 9.703101 2.338001 2.399537 0.000000 7.251887 8.649086 2.711157 6.886062 3.402799 4.123000 2.155400 1.097981 5.000320 4.928513 2.142594 6.350218 6.296043 4.889252 4.739842 7.352983 7.257622 6.161681 4.539475 7.284168 5.985617 7.137423 5.820201 9.305214 2.973539 2.370319 1.757784 0.000000 7.302982 6.277139 1.011350 4.763858 3.912358 2.105820 2.103597 2.600526 2.656090 3.320229 3.041759 4.037924 4.485365 2.553411 3.811205 4.966587 5.693983 3.889566 4.841955 4.919612 5.198732 5.997780 5.967772 7.079383 2.975676 2.600308 3.644077 2.495287 0.000000 5.231729 9.072274 3.967999 7.570907 2.102462 5.089496 3.494888 2.144266 5.715805 5.910141 1.097098 6.968207 7.122262 5.460719 5.863148 7.814850 8.092322 6.533128 2.655019 7.636858 7.032453 8.063620 4.064679 9.398950 3.676418 4.227169 2.445673 2.438233 3.879272 0.000000 5.210410 7.372950 2.702210 6.060964 2.104896 3.652937 2.857887 2.159136 4.049469 4.697641 1.096503 5.318146 5.807769 3.708930 5.019159 6.090134 6.940210 4.781508 2.638259 5.876701 6.313504 7.165948 4.043651 7.769421 3.182043 3.786634 3.061944 2.448155 2.526726 1.764274 0.000000 7.115204 5.222699 2.560454 4.592800 4.657542 2.747491 3.853443 4.170835 2.194499 4.139033 3.947040 3.440811 4.865458 1.085425 5.100921 3.856566 6.239793 2.114047 5.067649 3.363623 6.433583 6.916707 6.158003 5.999604 4.465990 4.511915 5.266418 4.072069 1.949535 4.684249 2.985450 0.000000 8.014645 7.226983 2.732888 4.629510 4.493592 2.875095 2.071888 3.464350 4.257374 2.251200 4.502427 4.945663 3.451597 5.242396 1.069951 6.324182 3.805787 6.566604 5.830895 7.026203 1.993287 3.261804 6.298118 7.843713 1.902979 1.826001 3.643582 4.063556 3.624201 5.432518 4.820750 5.229234 0.000000 4.289496 8.752385 4.128445 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59.7660 35.4179 70.7751 35.0036 33.9897 29.0052 -7228.6616 -3912.9453 -2368.2822 -485.9815 -419.3794 -452.0825 -359.9892 -379.9193 -264.0988 -1927.8629 -1609.2180 -1075.6183 -157.8707 -217.5108 -193.1203 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 321.67579999999975 AuxInfo=1/0/N:24,21,22,18,8,15,14,17,20,23,11,7,19,10,9,13,16,6,12,1,5,3,4,2/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.3,23.2/rA:46ClONN2NC3CCC3C3CC3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s7;s6;s6;s5s8;s4s9;s4s10;s9;s10;s2s12;s13;s14;s5;s16s18;s15;s17s21;s1s19;s2;s7;s7;s8;s8;s3;s11;s11;s14;s15;s5;s17;s19;s19;s18;s20;s21;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.005251 0.000000 6.407637 6.249870 0.000000 4.444188 2.912404 4.283996 0.000000 4.139436 6.682052 3.557982 5.077387 0.000000 5.560874 5.010526 1.397751 2.890839 3.682557 0.000000 6.522479 7.362042 1.483390 5.207816 3.008417 2.542731 0.000000 6.512625 7.838539 2.506746 6.074987 2.504153 3.551667 1.547860 0.000000 5.264867 3.815807 2.466264 2.494496 4.142092 1.445336 3.725429 4.353019 0.000000 5.454308 5.207356 2.466508 2.489503 4.144685 1.436534 3.127511 4.378323 2.479417 0.000000 5.289883 6.971087 3.039721 5.581623 1.476465 3.591046 2.584302 1.547248 3.972618 4.480772 0.000000 4.662454 2.526984 3.773028 1.370094 4.794365 2.487423 4.900006 5.564764 1.462308 2.819479 4.981480 0.000000 4.867855 4.280932 3.769208 1.369909 4.794624 2.480006 4.482019 5.579512 2.821481 1.455830 5.371674 2.349841 0.000000 6.002241 4.240944 2.930384 3.778768 4.596439 2.528281 4.206140 4.460044 1.435056 3.813356 4.012809 2.504405 4.253238 0.000000 6.396258 6.586926 2.957434 3.764958 4.685682 2.532098 3.120516 4.577590 3.818488 1.438789 5.055012 4.248835 2.486760 5.041037 0.000000 4.906898 1.391034 4.962652 2.433282 5.686925 3.811174 6.130625 6.580540 2.502902 4.277988 5.792233 1.458675 3.682237 2.855500 5.705815 0.000000 5.309249 5.131471 4.953564 2.404555 5.699309 3.791926 5.436324 6.614642 4.260700 2.492645 6.480103 3.655911 1.439782 5.691307 2.836990 4.835276 0.000000 6.209605 3.679172 4.324235 4.235919 5.531425 3.795506 5.566063 5.676985 2.457845 4.934100 5.004325 2.866989 5.056150 1.395944 6.257066 2.456666 6.451681 0.000000 2.811357 5.821174 4.415462 4.676153 1.477840 4.121374 4.244776 3.849536 4.146609 4.515782 2.527095 4.402117 4.733671 4.608502 5.342784 5.024520 5.621932 5.229411 0.000000 5.704276 2.351588 5.166201 3.712034 6.010845 4.296341 6.393718 6.622657 2.851803 5.121060 5.804125 2.480163 4.828368 2.450258 6.536440 1.401434 6.094764 1.422941 5.411210 0.000000 6.733746 7.127250 4.346381 4.221308 5.608541 3.797939 4.380304 5.790502 4.938625 2.466492 6.210702 5.049765 2.854476 6.259291 1.393150 6.466480 2.450182 7.383558 6.138053 7.473350 0.000000 6.219560 6.496248 5.184236 3.686039 6.048882 4.296737 5.398935 6.703943 5.120237 2.861110 6.836027 4.811406 2.465066 6.537446 2.453605 6.099364 1.391750 7.470504 6.246294 7.284823 1.435892 0.000000 1.899061 5.484943 4.860022 4.023324 2.444907 4.228774 4.744596 4.788098 4.350225 4.134706 3.752785 4.202430 3.992431 5.196750 4.900092 4.937691 4.575030 5.810253 1.535065 5.691719 5.387890 5.222134 0.000000 4.289015 1.480232 6.771885 2.851481 6.726307 5.450349 7.696703 8.225816 4.521414 5.307682 7.314145 3.096916 4.119144 5.251491 6.577560 2.514402 4.620073 4.921328 5.742497 3.689576 6.869796 6.007908 5.051753 0.000000 5.875602 7.204806 2.103483 4.830040 2.644360 2.610942 1.100888 2.162477 3.870480 2.728671 2.803894 4.784967 3.965583 4.644035 2.585128 6.095305 4.737650 5.955406 3.827833 6.573831 3.672554 4.622865 4.035425 7.328371 0.000000 7.564128 8.274648 2.143124 6.012149 4.008178 3.303846 1.108385 2.185592 4.570507 3.720447 3.532681 5.769015 5.153019 5.011803 3.332662 7.036929 5.975366 6.397657 5.310939 7.285888 4.505357 5.718514 5.753775 8.626587 1.793048 0.000000 6.930299 8.776827 3.443824 6.888070 2.808398 4.463800 2.165127 1.109577 5.371299 5.073965 2.192075 6.508985 6.274720 5.557753 5.034102 7.564853 7.157208 6.762378 4.261355 7.668897 6.105715 7.085963 5.141337 9.051325 2.489833 2.463682 0.000000 7.360901 8.237802 2.796687 6.689618 3.445864 4.015779 2.197659 1.110010 4.664089 5.043156 2.173614 6.006799 6.286040 4.458199 5.283931 6.911924 7.412467 5.625443 4.666608 6.746592 6.573020 7.535294 5.730838 8.794146 3.090580 2.535162 1.774655 0.000000 6.898232 6.386919 1.022203 4.825712 3.981430 2.056449 2.111217 2.625441 2.605310 3.345074 3.112884 4.051922 4.533657 2.528765 3.934322 5.026170 5.808744 3.884186 4.784585 4.948291 5.325991 6.133267 5.457218 7.100114 2.961544 2.639055 3.665910 2.513900 0.000000 5.761566 7.674013 4.036397 6.558696 2.175034 4.653579 3.531963 2.178403 4.888058 5.592212 1.116820 5.876369 6.441147 4.695221 6.158827 6.520126 7.550384 5.516464 2.981800 6.369192 7.301413 7.922416 4.399257 8.052385 3.818768 4.349889 2.520945 2.460309 3.933030 0.000000 5.155002 6.095752 2.717791 4.978902 2.090125 3.074752 2.844287 2.177617 3.121062 4.187261 1.106039 4.175550 4.979396 2.968368 5.021735 4.862023 6.234053 3.904587 2.634744 4.753182 6.247820 6.769269 3.828975 6.598854 3.188438 3.853110 3.098992 2.501760 2.599414 1.781628 0.000000 6.715203 5.334839 2.645677 4.694940 4.621927 2.799361 3.833718 3.931899 2.212072 4.216316 3.724676 3.508761 4.949399 1.096516 5.241331 3.951296 6.374087 2.144917 4.916487 3.431210 6.563145 7.054072 5.707653 6.335052 4.503813 4.522840 5.039063 3.696224 1.908615 4.312175 2.743179 0.000000 7.125649 7.368541 2.657554 4.662398 4.774134 2.775927 2.577655 4.109676 4.190815 2.191721 4.904086 4.919670 3.476403 5.205120 1.093980 6.359351 3.929242 6.524055 5.684082 7.016458 2.154476 3.443721 5.485253 7.491799 2.280746 2.470152 4.492917 4.709820 3.581620 5.961027 4.969344 5.175063 0.000000 4.536690 7.604348 4.257768 5.880810 1.027282 4.499033 3.392654 2.794162 5.107572 4.786674 2.101000 5.732222 5.461450 5.597963 5.081133 6.662383 6.191332 6.554827 2.103320 7.028961 5.869904 6.368032 2.830688 7.535201 2.902048 4.229076 2.678628 3.790565 4.736149 2.509453 2.976259 5.560854 5.097809 0.000000 5.245823 4.869300 5.895634 2.584396 6.385764 4.645484 6.435326 7.532232 4.855038 3.467952 7.244804 3.950481 2.168426 6.247284 3.930994 4.878649 1.094492 6.814712 6.082076 6.234100 3.457241 2.178638 4.900638 4.115736 5.727666 7.031002 8.090939 8.336174 6.696658 8.276419 6.943489 7.045619 5.022887 6.889237 0.000000 3.000603 5.009816 4.173269 4.247263 2.107977 3.771110 4.352647 3.993367 3.450690 4.403763 2.600169 3.703045 4.561478 3.725375 5.456076 4.138428 5.640327 4.194453 1.104420 4.376746 6.368623 6.436367 2.159368 5.148057 4.139201 5.458315 4.643234 4.626752 4.377599 3.064198 2.236764 4.126435 5.816912 2.978938 6.060204 0.000000 2.918883 6.492125 5.419606 5.656817 2.183044 5.209836 5.144433 4.502920 5.153234 5.625362 3.090018 5.358738 5.791216 5.458202 6.414089 5.799474 6.613537 5.927518 1.112971 6.080315 7.161548 7.234587 2.179710 6.362448 4.758821 6.177038 4.764469 5.254077 5.704568 3.162384 3.316084 5.722362 6.725832 2.452426 6.996462 1.783777 0.000000 7.027666 4.529531 4.988215 5.330737 6.166800 4.687837 6.178955 6.105297 3.452108 5.918913 5.446472 3.962202 6.131755 2.163653 7.188383 3.438462 7.535985 1.095356 5.905315 2.178045 8.369988 8.526101 6.660812 5.835979 6.693413 6.957898 7.184826 5.875379 4.364983 5.781132 4.347580 2.464329 7.353403 7.168606 7.909194 4.850244 6.487282 0.000000 6.209913 2.514261 6.239852 4.574931 6.904880 5.389955 7.454328 7.599470 3.945670 6.181439 6.698424 3.460318 5.784006 3.444500 7.602864 2.144395 6.975134 2.198270 6.177495 1.093941 8.495366 8.221269 6.463157 3.899455 7.638317 8.353507 8.639069 7.681188 5.969985 7.161148 5.643099 4.334172 8.104659 7.912530 6.994857 5.118448 6.722857 2.522948 0.000000 7.643247 8.217067 5.012918 5.314350 6.285193 4.688921 4.838347 6.257645 5.920546 3.458594 6.860521 6.122660 3.948936 7.186108 2.160598 7.547035 3.435935 8.364696 6.952816 8.523158 1.095498 2.195416 6.229485 7.944062 4.150582 4.736476 6.424506 7.021630 5.982896 7.918944 7.012589 7.389186 2.481263 6.412311 4.359296 7.271136 7.938487 9.319854 9.555967 0.000000 6.815234 7.243998 6.255850 4.563952 6.947444 5.392412 6.388058 7.683168 6.187264 3.956738 7.821960 5.778171 3.459189 7.610743 3.439699 6.992830 2.161407 8.502181 7.101403 8.234920 2.195561 1.095747 5.955209 6.604341 5.562605 6.644118 7.984827 8.544297 7.214042 8.891045 7.806502 8.146670 4.339697 7.177444 2.521935 7.360733 8.033152 9.568296 9.128989 2.521166 0.000000 2.443002 4.898509 4.252632 3.029913 2.755673 3.416336 4.337050 4.714277 3.609867 3.138048 3.901075 3.375286 2.896222 4.671954 3.983934 4.310500 3.525708 5.373721 2.196541 5.217358 4.462139 4.245676 1.098082 4.490958 3.604387 5.314684 5.192663 5.641295 4.940344 4.751013 3.820409 5.260215 4.683117 3.297932 3.919771 2.481326 3.103574 6.323931 6.073207 5.382180 5.047310 0.000000 2.430928 6.478541 5.419516 4.809167 2.748332 4.912233 5.036476 5.079465 5.261118 4.625590 4.206211 5.158048 4.545525 6.164172 5.105868 5.980634 4.864648 6.864496 2.209666 6.778626 5.408179 5.271817 1.101034 5.913605 4.181203 5.943528 5.206978 6.109593 6.106064 4.796327 4.529422 6.595082 5.654009 2.730172 5.205059 3.100731 2.579910 7.710190 7.559628 6.112961 5.874224 1.810751 0.000000 4.717908 2.132466 6.710400 2.484187 6.953642 5.328605 7.629637 8.348200 4.601392 4.932441 7.598648 3.147086 3.598374 5.542413 6.082301 2.962470 3.853700 5.411046 6.120244 4.282944 6.206909 5.228828 5.258985 1.099004 7.196291 8.478474 9.145917 8.961905 7.146397 8.440372 6.940363 6.605029 7.060243 7.721245 3.225927 5.635524 6.847824 6.397739 4.633165 7.251773 5.742852 4.531174 6.017674 0.000000 3.187410 2.139926 6.462975 2.820990 5.906971 5.203044 7.222111 7.634404 4.382499 5.068589 6.621897 3.082722 3.961847 5.155742 6.320140 2.740470 4.489984 4.957987 4.819777 3.879404 6.637414 5.829241 4.074861 1.104231 6.779790 8.206702 8.389371 8.277413 6.840981 7.318088 6.003056 6.189924 7.220002 6.662497 4.077287 4.319055 5.372567 5.884773 4.202122 7.705302 6.450312 3.649087 4.926192 1.794487 0.000000 4.839781 2.045886 7.839677 3.943073 7.658221 6.532593 8.769381 9.238800 5.541583 6.407926 8.254190 4.137276 5.195426 6.144645 7.665341 3.330927 5.589602 5.632566 6.570622 4.292097 7.904919 6.968280 5.886323 1.102405 8.403418 9.713135 10.061916 9.789204 8.124488 8.925986 7.524686 7.234126 8.589934 8.450328 4.964663 5.965234 7.072823 6.443609 4.231578 8.967117 7.479842 5.437434 6.718332 1.821926 1.813782 0.000000 0.2280920 0.1899844 0.1797992 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= 270 272 272 272 272 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 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 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= 18528 NPrTT= 93234 LenC2= 16595 LenP2D= 51801. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 3.82D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 285 285 285 285 285 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1434.93047580079 -1435.06073231569 -0.130256514899 -1435.18370222973 -0.122969914041 -1432.94917386143 2.234528368299 -1434.92035687676 -1.971183015326 -1435.26475327351 -0.344396396750 -1435.28908018271 -0.024326909208 -1435.29369146596 -0.004611283244 -1435.29416222128 -0.000470755321 -1435.29418003062 -0.000017809344 -1435.29418393235 -0.000003901729 -1435.29456919868 -0.000385266328 -1435.29457056519 -0.000001366514 -1435.29456938335 0.000001181845 -1435.29457076057 -0.000001377219 -1435.29457082776 -0.000000067190 -1435.29457082979 -0.000000002028 -1435.29457083001 -0.000000000226 -1435.29457083007 -0.000000000062 -1435.29457083 19 1.431200573270e+03 -7.645601221023e+03 2.638308354395e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854701. IVT= 277938 IEndB= 277938 NGot= 939524096 MDV= 24246128 LenX= 24246128 LenY= 24160423 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.23780471e+00 4.09720955e-01 1.18108432e+00 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 17 8 7 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 -0.009231799 -0.035096965 -0.018942381 0.031124657 0.008076171 0.007020099 0.037230774 -0.003558969 -0.026357615 0.028542092 -0.002159563 -0.022961121 0.012817914 0.003578901 -0.002474678 -0.042317301 0.002768347 0.036071726 -0.044598348 -0.011668396 0.014867179 -0.005446797 -0.011433286 0.011492494 -0.013992240 -0.007477022 0.020106168 -0.027801510 0.000575181 0.014559578 0.001566980 0.009166169 0.007824518 -0.003359381 0.025125260 -0.009070373 0.007367868 -0.015972226 -0.003418184 -0.001115579 -0.019823453 0.011060156 0.009925942 0.054207709 -0.010414564 0.012559676 -0.037653610 0.006156874 0.010337095 0.032847441 -0.025932447 -0.019617318 0.002327264 0.015651119 0.000847483 -0.000303578 -0.008010705 0.017173947 0.000489275 -0.012903650 -0.010633996 -0.000574097 0.007956878 0.023839842 -0.006003885 -0.019953277 0.008798017 0.026333938 0.009917221 -0.001164293 -0.002284375 -0.015879096 0.011760319 0.002645630 -0.001717496 -0.000194892 0.013671000 -0.004080543 -0.004008707 0.005860987 -0.000877338 -0.002874415 -0.001940528 0.008620165 -0.000813787 -0.005512890 0.003530394 -0.010439920 -0.006772973 0.009080100 0.005117460 -0.004526664 -0.002260451 -0.006942448 0.002150395 0.002458191 -0.004707632 -0.011935524 0.008612330 -0.005501979 0.008879740 -0.003384867 0.004586625 -0.004212672 -0.000289688 0.004136709 -0.002435561 0.001972834 -0.010790021 -0.010434509 0.001261722 -0.001568826 -0.004975444 0.003920434 0.005966420 -0.002264946 -0.002969716 -0.004488586 0.004530232 0.001373871 0.002901687 0.004285142 -0.004864512 0.003817236 0.001990252 0.001100972 -0.004019005 0.004200708 -0.000974896 -0.006278100 0.003744480 -0.005113021 -0.004238886 -0.009978216 -0.001460648 0.005727023 0.001545131 -0.000303759 0.054207709 0.014133247 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1435.36031816586 -1435.36033425314 -0.000016087276 -1435.36033153121 0.000002721933 -1435.36033448276 -0.000002951557 -1435.36033455335 -0.000000070590 -1435.36033456292 -0.000000009566 -1435.36033456395 -0.000000001027 -1435.36033456401 -0.000000000060 -1435.36033456405 -0.000000000040 -1435.36033456 9 1.429134080587e+03 -7.849687879691e+03 2.741786688484e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854701. IVT= 277938 IEndB= 277938 NGot= 939524096 MDV= 24246128 LenX= 24246128 LenY= 24160423 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.677104 -18.774377 -14.024662 -13.996424 -13.979201 -9.962475 -9.959227 -9.945611 -9.940876 -9.940207 -9.935783 -9.934902 -9.933648 -9.920565 -9.920414 -9.917161 -9.915276 -9.907709 -9.907366 -9.906970 -9.905829 -9.905718 -9.899920 -9.896639 -9.155683 -6.981156 -6.967946 -6.967868 -0.948404 -0.873084 -0.850351 -0.835259 -0.772766 -0.759417 -0.756332 -0.727510 -0.698156 -0.684646 -0.676538 -0.661112 -0.650026 -0.614583 -0.611389 -0.588705 -0.570656 -0.553067 -0.547884 -0.540452 -0.521553 -0.503828 -0.482195 -0.469519 -0.453544 -0.441454 -0.436522 -0.433121 -0.424512 -0.417233 -0.411820 -0.406825 -0.404411 -0.392993 -0.388896 -0.381233 -0.378627 -0.373221 -0.368833 -0.360486 -0.357602 -0.341022 -0.337750 -0.334597 -0.330420 -0.328153 -0.324903 -0.319414 -0.313072 -0.307550 -0.304514 -0.293754 -0.284168 -0.268001 -0.249164 -0.245085 -0.242988 -0.223132 -0.222402 -0.199061 -0.191521 -0.184097 -0.162229 -0.088992 -0.044628 -0.028070 -0.019595 -0.000273 0.018403 0.041167 0.058623 0.059195 0.078891 0.084109 0.089160 0.095883 0.103207 0.107161 0.110671 0.117267 0.124003 0.129500 0.131180 0.133042 0.137023 0.143713 0.145101 0.151940 0.155273 0.160803 0.166825 0.170084 0.172217 0.178616 0.181617 0.191662 0.198497 0.199117 0.206522 0.209270 0.210373 0.214677 0.221509 0.224689 0.226848 0.230540 0.236825 0.242957 0.247566 0.248253 0.254149 0.264705 0.270363 0.273832 0.279814 0.287472 0.291413 0.299805 0.305764 0.310558 0.315322 0.322275 0.327696 0.332063 0.338596 0.340710 0.346337 0.350981 0.356804 0.362961 0.368117 0.371399 0.375129 0.378324 0.382821 0.385850 0.386922 0.390556 0.400573 0.404453 0.408971 0.414876 0.418953 0.422995 0.429759 0.436448 0.441329 0.445327 0.450270 0.461243 0.478488 0.485858 0.495653 0.502895 0.505965 0.516197 0.526628 0.530938 0.546102 0.549280 0.568335 0.573563 0.582775 0.592549 0.601273 0.616984 0.623792 0.630171 0.631134 0.649784 0.656353 0.672523 0.680633 0.688748 0.699098 0.704133 0.713888 0.726956 0.742786 0.750284 0.783163 0.789270 0.801260 0.812299 0.823219 0.836844 0.851380 0.862774 0.880743 0.885304 0.904194 0.907461 0.921132 0.939218 0.946967 0.958395 0.964590 0.978689 0.979810 0.988552 1.002014 1.010857 1.022750 1.027023 1.048192 1.064440 1.071927 1.094924 1.095467 1.108331 1.122877 1.136939 1.141845 1.145822 1.157403 1.171801 1.179729 1.184959 1.216558 1.229094 1.237617 1.243446 1.256778 1.264784 1.270465 1.287994 1.311784 1.320522 1.361025 1.383878 1.470830 1.495349 1.528149 1.534495 1.608963 1.783325 5.918029 5.931555 5.944281 8.681296 22.268165 22.459421 22.482269 22.526449 22.533147 22.546363 22.573685 22.578110 22.588947 22.621117 22.628879 22.645689 22.653857 22.691836 22.702883 22.707949 22.765729 22.787287 22.798125 31.486439 31.531098 31.624254 41.573688 217.554428 137.017180 29.116753 22.046572 22.049451 22.044512 15.954846 15.955801 15.957283 15.953339 15.958670 15.953335 15.959135 15.958987 15.952797 15.958321 15.952451 15.957241 15.954032 15.955341 15.955706 15.955627 15.954505 15.953994 15.953982 21.398457 20.480227 20.497420 20.497511 2.536465 1.766578 1.857646 1.766141 1.523487 1.863046 2.107040 1.618385 1.715087 1.652447 1.680807 1.752737 1.861729 1.646028 1.674326 1.557338 1.559467 1.473913 1.459501 1.406293 1.623955 1.516519 1.350240 1.301692 1.192898 1.282385 1.526924 1.257977 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74382 1.22405 0.97388 1.01245 1.07914 0.93006 1.79992 1.79298 1.79457 0.22815 0.22860 0.22852 0.88028 0.79332 0.81280 0.93923 0.79019 0.84000 1.13229 0.85944 0.94082 0.89762 1.18703 1.28159 0.96825 0.40657 0.44765 0.15806 1.15911 0.83119 0.81247 0.76754 0.97203 1.14339 0.99267 0.17018 0.37888 0.18315 1.15969 0.83025 0.87509 0.79120 0.95830 0.92730 1.05528 0.27789 -0.03833 0.21444 1.15927 0.83116 0.82382 0.74743 1.06072 1.10011 0.90153 0.25084 0.35115 0.09843 1.17439 0.81378 0.76202 0.34932 0.82189 0.90746 0.83127 0.07531 -0.05914 0.02596 1.17433 0.81423 0.73127 0.65505 0.75876 0.89905 0.97056 0.04844 0.12461 0.19875 1.17432 0.81415 0.72449 0.63940 0.89082 0.86361 0.89791 0.17331 0.08306 0.18976 1.17428 0.81377 0.74418 0.48416 0.85821 0.87608 0.88970 0.03596 -0.06236 -0.14830 1.17427 0.81378 0.74607 0.45539 0.84184 0.89943 0.88810 0.13652 -0.10674 -0.05710 1.17434 0.81424 0.73043 0.62960 0.95050 0.89467 0.77871 0.23798 0.12855 0.02899 1.17435 0.81374 0.75792 0.43075 0.84218 0.87667 0.86600 0.18594 0.04301 0.25604 1.17437 0.81377 0.76377 0.41071 0.81735 0.87087 0.89448 0.19030 0.11040 0.06120 1.17431 0.81406 0.74273 0.54715 0.85236 0.89144 0.89065 0.24030 0.11627 0.15058 1.17436 0.81399 0.75179 0.54914 0.81053 0.89770 0.90962 0.23341 0.04248 0.14533 1.17446 0.81383 0.77280 0.33125 0.78961 0.90621 0.82683 0.12680 0.02931 -0.04432 1.17440 0.81398 0.75512 0.54289 0.81543 0.90347 0.89020 0.21044 0.02142 0.19626 1.17440 0.81410 0.75202 0.54155 0.81620 0.89578 0.89622 0.14580 0.10245 0.12619 1.17434 0.81430 0.73495 0.60323 0.91566 0.85770 0.85668 0.19396 0.12034 0.03886 1.17434 0.81406 0.74841 0.57380 0.84005 0.90384 0.88579 0.20707 0.17047 0.07297 1.17439 0.81412 0.75043 0.55323 0.80498 0.92492 0.88050 0.18747 0.16567 0.03217 1.17442 0.81413 0.75491 0.54779 0.79960 0.91431 0.88941 0.16604 0.06378 0.10876 1.17452 0.81396 0.73732 0.79271 0.93149 0.81859 0.81710 0.22705 0.14238 0.11929 1.17439 0.81425 0.75237 0.68202 0.97294 0.97543 0.67146 0.20459 0.18700 0.06970 0.51056 0.22416 0.51581 0.27125 0.51155 0.27862 0.51215 0.28508 0.50271 0.21224 0.51415 0.28060 0.51586 0.25183 0.52003 0.28653 0.51864 0.22489 0.50576 0.24234 0.51310 0.22824 0.51250 0.24864 0.51242 0.26502 0.51648 0.25827 0.51125 0.23471 0.51635 0.25775 0.51576 0.25517 0.51006 0.18369 0.51188 0.23541 0.51039 0.23816 0.51034 0.25520 0.51485 0.27114 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 Cl O N 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 -0.091963 -0.279307 -0.410630 -0.051094 -0.324470 0.297742 -0.375058 -0.450824 0.334308 0.208422 -0.368019 -0.246600 -0.107221 -0.419838 -0.328357 0.273224 -0.323598 -0.264715 -0.310003 -0.390797 -0.287889 -0.233149 -0.574408 -0.504170 0.265278 0.212940 0.209830 0.202764 0.285042 0.205254 0.232306 0.193435 0.256462 0.251900 0.258657 0.238859 0.222558 0.225243 0.254038 0.225901 0.229076 0.306244 0.252703 0.251452 0.234457 0.214013 0.00000 -2.19505850e+00 7.26019074e-01 1.28816580e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.5793 1.8454 3.2742 6.7271 -141.8047 -146.1678 -142.2980 -2.5329 -10.0242 -8.5813 1.6188 -2.7443 1.1255 -2.5329 -10.0242 -8.5813 -2.5232 96.4055 115.4792 27.9326 28.8606 22.6763 41.3032 31.7701 32.4178 -0.7868 -3521.5539 -3577.5907 -3075.9264 272.4172 239.3871 153.6190 -210.3148 100.2620 -181.9475 -1274.5420 -1072.6118 -1096.2392 -17.1398 45.6936 18.2662 0 -1435.3603346 5.078E-9 2.731E-5 1.2035085,-2.0402904,0.8367819,-1.883147,-7.4527353,-6.3800184 C01 [X(C19H22Cl1N3O1)] -2.1950585 0.7260191 1.2881658 @ 0.000009090 -0.000047158 -0.000034864 0.000059806 -0.000042089 0.000080539 -0.000052057 0.000001847 0.000005340 0.000033523 0.000008129 -0.000013507 0.000015781 -0.000034862 -0.000014941 -0.000002966 0.000027895 -0.000004902 0.000118726 0.000044668 0.000028572 -0.000062131 0.000044112 0.000015785 -0.000012909 -0.000013028 -0.000026235 -0.000034766 -0.000027359 0.000000007 0.000042636 -0.000015857 0.000004828 0.000005231 -0.000001794 0.000014210 0.000000254 -0.000027441 0.000015113 0.000029443 -0.000009135 0.000055263 -0.000023971 -0.000015177 0.000034974 -0.000002947 -0.000002215 -0.000049201 0.000017692 0.000006909 -0.000023186 -0.000013717 -0.000000380 0.000009202 -0.000015490 -0.000014980 0.000001833 0.000004221 0.000004532 0.000005880 -0.000008854 0.000012324 0.000019309 0.000010459 0.000007792 -0.000033286 -0.000004905 0.000058769 0.000021387 0.000038622 0.000079814 -0.000102022 -0.000041603 -0.000050507 0.000006077 0.000006934 0.000013935 -0.000009833 -0.000012370 -0.000000173 0.000019063 -0.000009820 -0.000014001 -0.000007180 0.000015989 0.000013931 -0.000010048 0.000013523 -0.000006660 -0.000022419 0.000003082 -0.000020653 0.000005940 -0.000016967 -0.000026834 -0.000021408 -0.000001599 0.000028488 0.000022481 -0.000028194 -0.000029007 0.000001843 -0.000007796 0.000006225 -0.000001517 -0.000013364 0.000005205 0.000011483 0.000011644 0.000001872 -0.000015604 0.000008893 0.000000089 0.000002505 0.000011933 0.000000524 -0.000003836 -0.000012569 0.000003555 0.000001449 -0.000002972 0.000005204 0.000000040 0.000001534 0.000017073 0.000005764 0.000007239 0.000002005 -0.000015015 -0.000036832 0.000002173 0.000016615 -0.000023328 0.000015425 -0.000016619 -0.000024132 -0.000013185 0.000020120 321.67579999999975 AuxInfo=1/0/N:24,21,22,18,8,15,14,17,20,23,11,7,19,10,9,13,16,6,12,1,5,3,4,2/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.3,23.2/rA:46ClONN2NC3CCC3C3CC3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s7;s6;s6;s5s8;s4s9;s4s10;s9;s10;s2s12;s13;s14;s5;s16s18;s15;s17s21;s1s19;s2;s7;s7;s8;s8;s3;s11;s11;s14;s15;s5;s17;s19;s19;s18;s20;s21;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000148282 EM64L-G09RevD.01 23-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C19H22ClN3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 321.67579999999975 0 1 AuxInfo=1/0/N:24,21,22,18,8,15,14,17,20,23,11,7,19,10,9,13,16,6,12,1,5,3,4,2/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.3,23.2/rA:46ClONN2NC3CCC3C3CC3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s7;s6;s6;s5s8;s4s9;s4s10;s9;s10;s2s12;s13;s14;s5;s16s18;s15;s17s21;s1s19;s2;s7;s7;s8;s8;s3;s11;s11;s14;s15;s5;s17;s19;s19;s18;s20;s21;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12411.inp" -scrdir="/scratch/" chk=000148282-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000148282 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 35 16 14 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 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000233 0.000061 0.057254 0.019773 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.522810e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2243.4067890928 292 676 292 91 91 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 0 321.67579999999975 AuxInfo=1/0/N:24,21,22,18,8,15,14,17,20,23,11,7,19,10,9,13,16,6,12,1,5,3,4,2/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.3,23.2/rA:46ClONN2NC3CCC3C3CC3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s7;s6;s6;s5s8;s4s9;s4s10;s9;s10;s2s12;s13;s14;s5;s16s18;s15;s17s21;s1s19;s2;s7;s7;s8;s8;s3;s11;s11;s14;s15;s5;s17;s19;s19;s18;s20;s21;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.005250 0.000000 6.407637 6.249870 0.000000 4.444188 2.912403 4.283996 0.000000 4.139436 6.682052 3.557982 5.077387 0.000000 5.560874 5.010527 1.397751 2.890839 3.682557 0.000000 6.522479 7.362042 1.483390 5.207816 3.008417 2.542731 0.000000 6.512626 7.838539 2.506746 6.074986 2.504153 3.551666 1.547860 0.000000 5.264867 3.815807 2.466264 2.494496 4.142091 1.445336 3.725429 4.353018 0.000000 5.454307 5.207356 2.466509 2.489503 4.144685 1.436535 3.127511 4.378323 2.479417 0.000000 5.289883 6.971087 3.039721 5.581623 1.476465 3.591045 2.584302 1.547248 3.972617 4.480771 0.000000 4.662454 2.526984 3.773028 1.370093 4.794366 2.487423 4.900006 5.564763 1.462309 2.819479 4.981480 0.000000 4.867854 4.280932 3.769208 1.369909 4.794624 2.480006 4.482019 5.579512 2.821481 1.455829 5.371673 2.349841 0.000000 6.002242 4.240945 2.930383 3.778768 4.596439 2.528280 4.206139 4.460044 1.435056 3.813356 4.012808 2.504405 4.253238 0.000000 6.396257 6.586926 2.957434 3.764958 4.685682 2.532098 3.120516 4.577589 3.818488 1.438789 5.055011 4.248835 2.486760 5.041036 0.000000 4.906898 1.391034 4.962652 2.433281 5.686925 3.811174 6.130625 6.580540 2.502903 4.277988 5.792233 1.458676 3.682237 2.855501 5.705815 0.000000 5.309249 5.131471 4.953565 2.404555 5.699310 3.791927 5.436324 6.614642 4.260701 2.492645 6.480103 3.655911 1.439782 5.691307 2.836990 4.835276 0.000000 6.209605 3.679173 4.324234 4.235918 5.531425 3.795506 5.566063 5.676985 2.457845 4.934099 5.004325 2.866989 5.056150 1.395944 6.257065 2.456667 6.451681 0.000000 2.811358 5.821174 4.415461 4.676152 1.477840 4.121374 4.244775 3.849535 4.146608 4.515781 2.527095 4.402117 4.733670 4.608501 5.342783 5.024520 5.621932 5.229411 0.000000 5.704276 2.351588 5.166201 3.712033 6.010845 4.296341 6.393718 6.622657 2.851803 5.121060 5.804125 2.480163 4.828368 2.450259 6.536440 1.401434 6.094764 1.422942 5.411210 0.000000 6.733746 7.127251 4.346381 4.221308 5.608541 3.797939 4.380304 5.790502 4.938626 2.466492 6.210702 5.049766 2.854477 6.259291 1.393151 6.466480 2.450183 7.383558 6.138053 7.473350 0.000000 6.219560 6.496248 5.184236 3.686039 6.048882 4.296738 5.398935 6.703943 5.120237 2.861110 6.836026 4.811406 2.465066 6.537446 2.453606 6.099363 1.391750 7.470503 6.246294 7.284823 1.435893 0.000000 1.899060 5.484943 4.860023 4.023324 2.444908 4.228774 4.744596 4.788099 4.350225 4.134706 3.752785 4.202431 3.992431 5.196751 4.900092 4.937691 4.575030 5.810254 1.535065 5.691720 5.387890 5.222134 0.000000 4.289015 1.480231 6.771885 2.851481 6.726308 5.450350 7.696703 8.225816 4.521414 5.307682 7.314144 3.096916 4.119143 5.251491 6.577561 2.514401 4.620073 4.921328 5.742498 3.689576 6.869797 6.007908 5.051753 0.000000 5.875602 7.204806 2.103483 4.830040 2.644360 2.610941 1.100887 2.162477 3.870479 2.728671 2.803894 4.784967 3.965582 4.644035 2.585127 6.095306 4.737650 5.955406 3.827833 6.573831 3.672554 4.622864 4.035426 7.328372 0.000000 7.564128 8.274648 2.143124 6.012149 4.008178 3.303845 1.108385 2.185591 4.570507 3.720448 3.532680 5.769015 5.153019 5.011802 3.332662 7.036929 5.975366 6.397656 5.310939 7.285888 4.505357 5.718514 5.753775 8.626587 1.793048 0.000000 6.930299 8.776827 3.443823 6.888069 2.808397 4.463799 2.165126 1.109577 5.371298 5.073964 2.192075 6.508985 6.274720 5.557752 5.034101 7.564853 7.157208 6.762377 4.261354 7.668896 6.105714 7.085962 5.141337 9.051324 2.489833 2.463681 0.000000 7.360901 8.237802 2.796687 6.689617 3.445864 4.015778 2.197659 1.110009 4.664089 5.043156 2.173614 6.006799 6.286040 4.458198 5.283930 6.911924 7.412467 5.625443 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3.508761 4.949400 1.096516 5.241331 3.951297 6.374088 2.144918 4.916487 3.431211 6.563145 7.054072 5.707653 6.335052 4.503813 4.522839 5.039062 3.696223 1.908614 4.312175 2.743179 0.000000 7.125648 7.368540 2.657554 4.662398 4.774134 2.775926 2.577655 4.109676 4.190815 2.191721 4.904085 4.919669 3.476402 5.205119 1.093979 6.359350 3.929242 6.524054 5.684081 7.016458 2.154475 3.443721 5.485253 7.491798 2.280746 2.470152 4.492917 4.709820 3.581619 5.961027 4.969344 5.175063 0.000000 4.536691 7.604348 4.257768 5.880810 1.027282 4.499033 3.392653 2.794162 5.107572 4.786673 2.101001 5.732222 5.461449 5.597963 5.081132 6.662384 6.191333 6.554827 2.103320 7.028961 5.869904 6.368032 2.830690 7.535202 2.902049 4.229076 2.678627 3.790565 4.736149 2.509452 2.976259 5.560854 5.097808 0.000000 5.245823 4.869300 5.895635 2.584397 6.385765 4.645485 6.435326 7.532232 4.855039 3.467952 7.244804 3.950481 2.168426 6.247285 3.930995 4.878649 1.094492 6.814712 6.082077 6.234100 3.457242 2.178638 4.900638 4.115736 5.727666 7.031002 8.090939 8.336175 6.696658 8.276419 6.943489 7.045620 5.022887 6.889238 0.000000 3.000604 5.009816 4.173269 4.247263 2.107978 3.771110 4.352647 3.993367 3.450690 4.403763 2.600169 3.703045 4.561478 3.725375 5.456076 4.138429 5.640328 4.194454 1.104420 4.376746 6.368624 6.436367 2.159369 5.148057 4.139201 5.458315 4.643234 4.626751 4.377600 3.064197 2.236764 4.126435 5.816912 2.978939 6.060205 0.000000 2.918883 6.492125 5.419606 5.656817 2.183044 5.209835 5.144433 4.502920 5.153233 5.625362 3.090018 5.358738 5.791215 5.458202 6.414089 5.799474 6.613537 5.927518 1.112972 6.080315 7.161549 7.234587 2.179710 6.362448 4.758822 6.177038 4.764469 5.254077 5.704569 3.162384 3.316084 5.722362 6.725832 2.452427 6.996462 1.783777 0.000000 7.027666 4.529531 4.988216 5.330737 6.166800 4.687837 6.178955 6.105297 3.452108 5.918913 5.446472 3.962203 6.131755 2.163654 7.188383 3.438462 7.535985 1.095356 5.905315 2.178045 8.369989 8.526101 6.660812 5.835979 6.693413 6.957898 7.184826 5.875379 4.364983 5.781132 4.347580 2.464330 7.353402 7.168606 7.909194 4.850244 6.487283 0.000000 6.209913 2.514261 6.239851 4.574931 6.904881 5.389955 7.454328 7.599470 3.945670 6.181438 6.698423 3.460318 5.784005 3.444500 7.602863 2.144395 6.975133 2.198270 6.177494 1.093941 8.495366 8.221268 6.463157 3.899454 7.638317 8.353506 8.639068 7.681188 5.969984 7.161147 5.643098 4.334172 8.104658 7.912531 6.994857 5.118448 6.722857 2.522947 0.000000 7.643247 8.217067 5.012918 5.314351 6.285194 4.688922 4.838347 6.257645 5.920546 3.458595 6.860521 6.122660 3.948937 7.186107 2.160599 7.547035 3.435935 8.364696 6.952815 8.523158 1.095498 2.195416 6.229485 7.944063 4.150581 4.736476 6.424506 7.021630 5.982897 7.918944 7.012589 7.389186 2.481263 6.412311 4.359296 7.271137 7.938487 9.319854 9.555967 0.000000 6.815234 7.243997 6.255850 4.563952 6.947444 5.392412 6.388058 7.683168 6.187264 3.956738 7.821959 5.778171 3.459189 7.610743 3.439700 6.992829 2.161407 8.502181 7.101403 8.234920 2.195561 1.095747 5.955209 6.604341 5.562605 6.644118 7.984826 8.544296 7.214042 8.891045 7.806502 8.146670 4.339696 7.177444 2.521935 7.360733 8.033152 9.568296 9.128989 2.521166 0.000000 2.443001 4.898509 4.252633 3.029913 2.755673 3.416336 4.337051 4.714278 3.609867 3.138047 3.901075 3.375287 2.896222 4.671954 3.983934 4.310500 3.525709 5.373722 2.196541 5.217359 4.462139 4.245676 1.098081 4.490959 3.604387 5.314685 5.192662 5.641295 4.940344 4.751013 3.820410 5.260216 4.683116 3.297933 3.919772 2.481327 3.103574 6.323932 6.073207 5.382180 5.047310 0.000000 2.430928 6.478541 5.419516 4.809167 2.748332 4.912233 5.036476 5.079464 5.261118 4.625590 4.206210 5.158048 4.545525 6.164172 5.105868 5.980634 4.864649 6.864496 2.209666 6.778626 5.408179 5.271817 1.101034 5.913606 4.181203 5.943528 5.206977 6.109592 6.106064 4.796326 4.529422 6.595082 5.654008 2.730172 5.205060 3.100731 2.579910 7.710190 7.559628 6.112961 5.874225 1.810751 0.000000 4.717908 2.132465 6.710400 2.484187 6.953642 5.328605 7.629637 8.348200 4.601392 4.932441 7.598648 3.147086 3.598374 5.542413 6.082302 2.962469 3.853700 5.411046 6.120244 4.282944 6.206909 5.228828 5.258985 1.099004 7.196291 8.478474 9.145916 8.961905 7.146397 8.440371 6.940363 6.605030 7.060243 7.721245 3.225927 5.635525 6.847824 6.397739 4.633165 7.251773 5.742852 4.531174 6.017675 0.000000 3.187410 2.139925 6.462975 2.820990 5.906972 5.203044 7.222112 7.634404 4.382499 5.068589 6.621897 3.082723 3.961847 5.155743 6.320140 2.740470 4.489984 4.957988 4.819777 3.879405 6.637415 5.829241 4.074861 1.104231 6.779790 8.206702 8.389371 8.277413 6.840981 7.318088 6.003056 6.189925 7.220001 6.662498 4.077287 4.319055 5.372567 5.884773 4.202123 7.705302 6.450311 3.649088 4.926192 1.794487 0.000000 4.839781 2.045886 7.839678 3.943074 7.658222 6.532594 8.769382 9.238800 5.541583 6.407926 8.254190 4.137277 5.195427 6.144646 7.665341 3.330927 5.589603 5.632567 6.570622 4.292097 7.904920 6.968281 5.886324 1.102405 8.403418 9.713135 10.061916 9.789205 8.124488 8.925986 7.524687 7.234127 8.589933 8.450329 4.964663 5.965235 7.072823 6.443609 4.231578 8.967117 7.479842 5.437435 6.718333 1.821926 1.813782 0.000000 C19H22ClN3O 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 0 321.67579999999975 AuxInfo=1/0/N:24,21,22,18,8,15,14,17,20,23,11,7,19,10,9,13,16,6,12,1,5,3,4,2/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.3,23.2/rA:46ClONN2NC3CCC3C3CC3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s7;s6;s6;s5s8;s4s9;s4s10;s9;s10;s2s12;s13;s14;s5;s16s18;s15;s17s21;s1s19;s2;s7;s7;s8;s8;s3;s11;s11;s14;s15;s5;s17;s19;s19;s18;s20;s21;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2280921 0.1899844 0.1797992 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= 18528 NPrTT= 93234 LenC2= 16595 LenP2D= 51801. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 3.82D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 283 284 284 284 286 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1435.03109805686 -1435.14913404271 -0.118035985854 -1435.29897999897 -0.149845956261 -1435.29080447133 0.008175527642 -1435.34494814465 -0.054143673315 -1435.35892085829 -0.013972713643 -1435.35994039342 -0.001019535133 -1435.36008111966 -0.000140726234 -1435.36009413266 -0.000013013008 -1435.36032657918 -0.000232446515 -1435.36032682487 -0.000000245686 -1435.36032735778 -0.000000532918 -1435.36032776841 -0.000000410625 -1435.36032783475 -0.000000066345 -1435.36032785033 -0.000000015580 -1435.36032785152 -0.000000001184 -1435.36032785156 -0.000000000040 -1435.36032785163 -0.000000000071 -1435.36032785 18 1.429134213722e+03 -7.849687742450e+03 2.741786411783e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=927855185. IVT= 278422 IEndB= 278422 NGot= 939524096 MDV= 24245644 LenX= 24245644 LenY= 24159939 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 939523340 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=927590294. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.83D-14 1.00D-09 XBig12= 1.17D+03 2.51D+01. AX will form 138 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 138 vectors produced by pass 1 Test12= 1.83D-14 1.00D-09 XBig12= 4.60D+02 3.63D+00. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 138 vectors produced by pass 2 Test12= 1.83D-14 1.00D-09 XBig12= 1.29D+00 7.44D-02. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 138 vectors produced by pass 3 Test12= 1.83D-14 1.00D-09 XBig12= 7.08D-04 1.90D-03. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 90 vectors produced by pass 4 Test12= 1.83D-14 1.00D-09 XBig12= 8.37D-08 1.93D-05. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 8 vectors produced by pass 5 Test12= 1.83D-14 1.00D-09 XBig12= 9.85D-12 2.24D-07. 2 vectors produced by pass 6 Test12= 1.83D-14 1.00D-09 XBig12= 2.71D-15 3.32D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 652 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 256.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 311.598 22.131 279.025 -10.154 62.216 178.502 704.059 39.939 580.950 -53.290 191.419 326.992 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6666S 2017-07-23T06:27:37.000+02:00 -100.67713 -18.77437 -14.02466 -13.99639 -13.97919 -9.96247 -9.95923 -9.94561 -9.94087 -9.94021 -9.93579 -9.93490 -9.93364 -9.92055 -9.92041 -9.91717 -9.91528 -9.90772 -9.90736 -9.90698 -9.90584 -9.90571 -9.89992 -9.89664 -9.15571 -6.98118 -6.96797 -6.96790 -0.94840 -0.87309 -0.85035 -0.83525 -0.77277 -0.75942 -0.75634 -0.72751 -0.69816 -0.68465 -0.67654 -0.66111 -0.65003 -0.61458 -0.61139 -0.58871 -0.57066 -0.55306 -0.54788 -0.54045 -0.52155 -0.50383 -0.48219 -0.46952 -0.45354 -0.44145 -0.43652 -0.43312 -0.42451 -0.41723 -0.41182 -0.40683 -0.40441 -0.39299 -0.38890 -0.38124 -0.37863 -0.37322 -0.36884 -0.36048 -0.35760 -0.34102 -0.33775 -0.33460 -0.33042 -0.32815 -0.32490 -0.31942 -0.31307 -0.30755 -0.30452 -0.29375 -0.28417 -0.26800 -0.24916 -0.24509 -0.24301 -0.22313 -0.22240 -0.19906 -0.19152 -0.18408 -0.16223 -0.08899 -0.04463 -0.02807 -0.01959 -0.00027 0.01841 0.04117 0.05865 0.05920 0.07890 0.08410 0.08915 0.09589 0.10321 0.10717 0.11068 0.11726 0.12401 0.12950 0.13119 0.13304 0.13702 0.14371 0.14511 0.15195 0.15527 0.16081 0.16683 0.17008 0.17222 0.17862 0.18161 0.19166 0.19850 0.19911 0.20653 0.20927 0.21039 0.21468 0.22151 0.22471 0.22684 0.23053 0.23681 0.24294 0.24758 0.24825 0.25415 0.26472 0.27038 0.27383 0.27987 0.28748 0.29141 0.29983 0.30577 0.31058 0.31532 0.32228 0.32769 0.33209 0.33861 0.34070 0.34632 0.35099 0.35683 0.36297 0.36813 0.37144 0.37512 0.37833 0.38284 0.38583 0.38692 0.39055 0.40058 0.40446 0.40896 0.41487 0.41894 0.42300 0.42977 0.43645 0.44134 0.44532 0.45028 0.46125 0.47850 0.48586 0.49567 0.50287 0.50601 0.51619 0.52658 0.53090 0.54610 0.54928 0.56833 0.57359 0.58277 0.59255 0.60126 0.61696 0.62381 0.63017 0.63115 0.64977 0.65636 0.67252 0.68062 0.68876 0.69913 0.70413 0.71387 0.72697 0.74277 0.75028 0.78318 0.78928 0.80127 0.81232 0.82321 0.83684 0.85137 0.86279 0.88079 0.88531 0.90419 0.90747 0.92114 0.93922 0.94697 0.95839 0.96459 0.97865 0.97980 0.98856 1.00201 1.01085 1.02275 1.02702 1.04819 1.06443 1.07193 1.09494 1.09546 1.10832 1.12288 1.13693 1.14184 1.14583 1.15739 1.17180 1.17972 1.18496 1.21657 1.22908 1.23762 1.24343 1.25678 1.26481 1.27046 1.28799 1.31178 1.32055 1.36102 1.38386 1.47083 1.49534 1.52814 1.53449 1.60893 1.78332 5.91798 5.93154 5.94427 8.68127 22.26816 22.45942 22.48227 22.52645 22.53315 22.54637 22.57368 22.57811 22.58894 22.62112 22.62888 22.64568 22.65386 22.69183 22.70289 22.70795 22.76573 22.78729 22.79813 31.48647 31.53110 31.62426 41.57369 217.55440 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 Cl O N 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 -0.091885 -0.279316 -0.410782 -0.050972 -0.324516 0.297999 -0.374909 -0.450936 0.334193 0.208292 -0.367938 -0.246369 -0.107829 -0.419621 -0.328385 0.273183 -0.323287 -0.264695 -0.309830 -0.390705 -0.287847 -0.233141 -0.574569 -0.504176 0.265219 0.212929 0.209837 0.202787 0.285027 0.205256 0.232231 0.193364 0.256476 0.251875 0.258612 0.238808 0.222524 0.225226 0.254000 0.225892 0.229073 0.306280 0.252719 0.251436 0.234455 0.214014 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl O N N N C C C C C C C C C C C C C C C C C C C -0.091885 -0.279316 -0.125755 -0.050972 -0.072641 0.297999 0.103239 -0.038312 0.334193 0.208292 0.069550 -0.246369 -0.107829 -0.226257 -0.071909 0.273183 -0.064675 -0.039469 0.151501 -0.136705 -0.061955 -0.004068 -0.015570 0.195729 0.00000 2.47933907e+00 -9.19201103e-01 1.11408708e-01 3.11597836e+02 2.21309577e+01 2.79025084e+02 -1.01541289e+01 6.22163412e+01 1.78501992e+02 -7.5561 -0.0014 -0.0013 -0.0002 3.3371 7.6603 19.0981 25.1323 35.1715 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 18.7307 25.1233 35.0922 50.7858 54.9578 75.4782 82.1241 93.9022 98.6604 111.8119 148.5178 173.2312 182.9261 196.0271 202.9264 211.5294 234.6597 255.8092 282.7740 288.7559 308.8244 342.8195 350.4862 362.4474 391.6668 401.8097 447.8848 463.4483 505.5214 506.6592 522.7583 538.6852 564.5857 580.6300 584.0093 615.7722 627.0685 642.2781 663.9310 669.4945 682.6829 729.6274 758.3890 769.5062 772.2236 782.1684 801.5472 812.1457 827.2040 860.5377 870.0687 871.5481 881.1279 921.1659 935.3375 952.1518 963.4996 972.3140 988.8195 1011.7359 1021.2677 1022.9998 1038.6438 1066.6494 1073.0451 1083.7897 1097.1255 1109.9469 1118.9284 1146.7984 1150.9947 1155.0504 1164.1196 1184.1257 1191.7407 1220.7472 1230.4206 1242.7137 1250.0997 1252.7755 1263.6356 1281.8256 1289.0918 1299.5670 1336.0805 1344.8160 1351.8600 1354.7067 1369.8625 1387.2257 1392.1017 1413.6998 1431.3656 1435.4078 1443.3819 1446.4457 1454.2893 1458.9738 1460.7266 1465.8754 1466.5209 1469.8806 1476.1925 1490.8400 1496.8276 1527.6988 1553.1702 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