Gaussian 09 GINC-KIMIK2025 CBGUSER 000090292 EM64L-G09RevD.01 16-Jun-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 307.6690999999998 0 1 AuxInfo=1/0/N:23,20,21,16,17,14,15,18,19,8,5,6,7,10,11,13,12,22,9,1,4,3,2/E:(2,3)(4,5)(6,7)(8,9)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,16.3,17.3,18.3/rA:46ClONNCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s4s5;s4;s2s6;s2s7;s9;s9;s12;s12;s13;s13;s14;s15;s16;s17;s1s18s19;s20s21;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s4;s14;s15;s16;s17;s18;s19;s20;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17447.inp" -scrdir="/scratch/" chk=000090292.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 000090292 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 23 22 10 11 5 6 7 8 9 37 8 24 25 10 26 27 11 28 29 30 31 12 13 32 33 34 35 36 14 15 16 17 18 38 19 39 20 40 21 41 22 42 22 43 23 44 23 45 46 1.7209 1.4282 1.4281 1.4614 1.4695 1.4695 1.4587 1.4558 1.0205 1.5258 1.0984 1.0978 1.5259 1.0925 1.0976 1.526 1.0979 1.096 1.0935 1.0939 1.5216 1.5216 1.1012 1.0948 1.097 1.0968 1.0948 1.38 1.38 1.3802 1.38 1.3948 1.0854 1.3948 1.0855 1.3947 1.0853 1.3948 1.0857 1.3949 1.087 1.3948 1.0871 1.3948 1.0862 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A84 A85 10 5 5 6 8 8 9 3 3 3 8 8 24 3 3 3 10 10 26 3 3 3 11 11 28 4 4 4 5 5 30 4 4 4 12 12 13 2 2 2 6 6 33 2 2 2 7 7 35 9 9 14 9 9 16 12 12 18 12 12 19 13 13 20 13 13 21 14 14 22 15 15 22 16 16 23 17 17 23 1 1 18 20 20 21 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 20 20 20 21 21 21 22 22 22 23 23 23 11 6 7 7 9 37 37 8 24 25 24 25 25 10 26 27 26 27 27 11 28 29 28 29 29 5 30 31 30 31 31 12 13 32 13 32 32 6 33 34 33 34 34 7 35 36 35 36 36 14 15 15 16 17 17 18 38 38 19 39 39 20 40 40 21 41 41 22 42 42 22 43 43 23 44 44 23 45 45 18 19 19 21 46 46 110.8085 110.8014 110.7947 110.0387 110.8677 108.8771 109.7991 110.1703 110.9702 109.418 110.3586 108.6337 107.2106 109.8504 112.6331 110.5656 105.445 109.5914 108.605 109.8233 110.2818 110.3401 109.3841 108.8953 108.0787 110.1662 114.3237 106.1421 107.8562 110.9163 107.4199 112.3888 112.4081 106.0026 111.8539 106.0425 107.64 110.3947 107.6212 109.4664 109.9505 111.7033 107.5794 110.3757 109.5035 107.6845 111.6638 109.8928 107.6003 118.9273 118.9199 122.1528 118.9145 118.934 122.1515 118.9268 121.895 119.1754 118.9265 122.8352 118.2279 118.9209 121.8792 119.1966 118.9267 123.0433 118.0002 119.998 119.1985 120.8034 119.9997 119.2218 120.7781 120.0075 120.0041 119.9883 120.002 120.0232 119.9733 119.9983 120.0054 119.9963 119.9914 120.0011 120.0075 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 11 11 11 10 10 10 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 9 9 9 37 37 37 8 8 8 37 37 37 3 3 3 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 4 4 13 13 32 32 4 4 12 12 32 32 9 9 15 15 9 9 14 14 9 9 17 17 9 9 16 16 12 12 38 38 12 12 39 39 13 13 40 40 13 13 41 41 14 14 42 42 15 15 43 43 16 16 44 44 17 17 45 45 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 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 20 20 20 20 21 21 21 21 10 10 10 11 11 11 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 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 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 6 33 34 7 35 36 8 24 25 8 24 25 10 26 27 10 26 27 11 28 29 11 28 29 5 30 31 5 30 31 12 13 32 12 13 32 4 30 31 4 30 31 4 30 31 2 33 34 2 33 34 2 33 34 2 35 36 2 35 36 2 35 36 14 15 14 15 14 15 16 17 16 17 16 17 18 38 18 38 19 39 19 39 20 40 20 40 21 41 21 41 22 42 22 42 22 43 22 43 23 44 23 44 23 45 23 45 1 19 1 19 1 18 1 18 21 46 21 46 20 46 20 46 -59.7254 -179.7281 63.6323 59.7704 -63.55 179.7307 -61.12 61.4074 179.5123 176.4441 -61.0286 57.0763 -179.4841 63.3041 -58.406 -56.6091 -173.8209 64.469 179.5268 58.9068 -60.4226 56.6479 -63.9721 176.6984 179.5704 57.937 -60.2823 -59.5352 178.8314 60.6121 173.0478 -59.6999 57.6392 52.7 179.9524 -62.7086 179.2433 -55.3547 62.0216 56.3567 -178.2413 -60.865 -60.913 64.489 -178.1347 57.9429 176.5333 -64.1063 179.5581 -61.8514 57.509 -63.7193 54.8712 174.2316 -58.0316 64.0244 -176.6525 63.1296 -174.8144 -55.4913 -178.9569 -56.9008 62.4223 -149.9667 29.9977 82.4861 -97.5495 -34.5823 145.3821 149.9898 -30.0032 -82.4734 97.5336 33.6287 -146.3644 179.962 0.5883 -0.0012 -179.3749 -179.9699 1.226 -0.0067 -178.8108 -179.9939 -0.6528 -0.0011 179.34 179.9936 -2.0365 0.0009 177.9707 0.0093 -179.8691 179.4003 -0.4781 0.0065 -179.7479 178.866 -0.8883 -0.0011 179.8798 -179.3602 0.5207 0.0017 179.5589 -178.071 1.4862 179.9989 -0.0094 -0.1246 179.867 179.9931 0.0015 -0.2565 179.7519 0.0036 -179.9176 -179.8773 0.2015 -0.0039 179.9173 -179.5613 0.3599 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 266 276 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= 17766 NPrTT= 88961 LenC2= 14700 LenP2D= 45612. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 6.41D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 266 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00154 0.00296 0.00354 0.00435 0.00541 0.00757 0.01016 0.01126 0.01336 0.01643 0.01739 0.02075 0.02128 0.02134 0.02155 0.02157 0.02157 0.02159 0.02163 0.02170 0.02189 0.02200 0.02212 0.02232 0.02265 0.02276 0.02316 0.02355 0.02545 0.03300 0.04453 0.04561 0.04896 0.05046 0.05270 0.05579 0.05614 0.05642 0.05738 0.06139 0.06320 0.06356 0.06442 0.06565 0.08661 0.08736 0.08987 0.09093 0.09252 0.09536 0.10889 0.11464 0.11617 0.11765 0.12706 0.13007 0.13415 0.14987 0.15597 0.15779 0.15911 0.15991 0.16002 0.16004 0.16008 0.16016 0.16035 0.16340 0.17702 0.18629 0.19526 0.20385 0.20829 0.21816 0.21967 0.22011 0.22068 0.22494 0.23363 0.23691 0.24205 0.24944 0.25101 0.26014 0.27600 0.28446 0.29370 0.30173 0.31011 0.31535 0.33017 0.33463 0.33850 0.33939 0.33984 0.34008 0.34040 0.34147 0.34178 0.34280 0.34303 0.34411 0.34479 0.34683 0.35139 0.35158 0.35243 0.35262 0.35268 0.35283 0.35336 0.35366 0.35433 0.35691 0.36931 0.38222 0.39490 0.39784 0.40528 0.42458 0.42554 0.43252 0.43337 0.44347 0.45983 0.46137 0.46553 0.46928 0.48123 0.48562 0.48800 0.49856 RFO step: Lambda=-2.85061691D-08. 1 2 3 0.00293668 0.00000461 0.00000000 0.00000274 0.00000002 0.00000002 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 A84 A85 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 3.45182 2.78222 2.78368 2.79791 2.80918 2.80914 2.79690 2.80478 1.94445 2.91336 2.12213 2.08901 2.90558 2.08868 2.11729 2.90501 2.11586 2.09080 2.08579 2.11195 2.89951 2.91278 2.11580 2.08372 2.10020 2.10024 2.08363 2.67451 2.68097 2.67616 2.67583 2.67301 2.07236 2.66667 2.06817 2.67000 2.07457 2.66930 2.07127 2.65836 2.06693 2.66309 2.06727 2.67293 2.07110 2.67285 2.07154 2.07091 1.91068 1.97955 1.96859 1.91808 2.01434 1.95354 1.93644 1.96345 1.94869 1.89325 1.91224 1.88108 1.86092 1.92024 1.91250 1.93942 1.90422 1.90314 1.88365 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-0.00065 -0.00065 -0.00031 -0.00033 -0.00031 -0.00005 -0.00007 -0.00006 0.00018 0.00015 0.00015 -0.00003 -0.00006 -0.00007 0.00029 0.00023 0.00026 0.00033 0.00026 0.00029 0.00026 0.00030 0.00029 0.00024 0.00028 0.00026 -0.00039 -0.00038 -0.00038 -0.00031 -0.00031 -0.00030 -0.00030 -0.00030 -0.00029 0.00005 0.00003 0.00006 0.00004 0.00002 0.00005 0.00005 0.00003 0.00007 0.00011 0.00011 0.00007 0.00013 0.00012 0.00009 0.00013 0.00013 0.00010 0.00001 -0.00003 0.00000 -0.00004 0.00003 0.00000 0.00003 0.00004 0.00007 0.00007 0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00002 0.00002 -0.00002 -0.00001 -0.00006 -0.00001 0.00002 -0.00001 0.00002 -0.00002 0.00002 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00004 0.00004 0.00003 0.00001 0.00000 -0.00002 0.00002 0.00004 -0.00002 0.00000 -0.00003 -0.00001 -0.00003 -0.00001 0.00003 0.00001 0.00003 0.00002 -0.00002 -0.00004 0.00000 -0.00002 -0.00001 0.00002 -0.00003 0.00000 -0.00007 -0.00002 -0.00004 0.00001 0.00002 0.00003 0.00000 0.00005 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00006 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00004 0.00004 -0.00003 0.00002 0.00001 -0.00004 0.00001 -0.00003 0.00000 0.00003 0.00001 -0.00002 0.00001 0.00004 0.00000 0.00003 0.00000 -0.00003 0.00000 0.00000 0.00002 0.00007 -0.00003 -0.00001 0.00013 0.00006 0.00001 0.00011 -0.00002 -0.00001 -0.00007 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00003 -0.00002 0.00000 0.00001 -0.00002 0.00000 -0.00008 -0.00002 0.00002 0.00006 0.00002 0.00000 -0.00018 0.00010 -0.00001 0.00006 -0.00003 0.00005 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00011 -0.00012 0.00000 -0.00010 0.00013 -0.00003 -0.00001 0.00002 -0.00001 0.00000 0.00005 -0.00004 0.00001 -0.00001 0.00000 0.00002 -0.00004 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 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0.00004 0.00000 0.00003 -0.00001 0.00001 -0.00004 -0.00004 -0.00008 -0.00004 0.00001 -0.00006 -0.00002 3.45174 2.78221 2.78364 2.79792 2.80920 2.80917 2.79690 2.80483 1.94445 2.91338 2.12214 2.08901 2.90558 2.08868 2.11729 2.90501 2.11586 2.09080 2.08580 2.11195 2.89945 2.91276 2.11580 2.08371 2.10021 2.10025 2.08364 2.67449 2.68100 2.67620 2.67580 2.67303 2.07237 2.66663 2.06817 2.66997 2.07457 2.66932 2.07128 2.65835 2.06693 2.66313 2.06727 2.67296 2.07110 2.67282 2.07154 2.07091 1.91070 1.97962 1.96856 1.91807 2.01446 1.95360 1.93645 1.96356 1.94867 1.89324 1.91216 1.88109 1.86090 1.92023 1.91249 1.93942 1.90423 1.90316 1.88365 1.91769 1.94987 1.90107 1.90163 1.90738 1.88559 1.91483 1.89947 1.95835 1.89718 1.92839 1.86387 1.90009 1.94247 1.94303 1.94390 1.86829 1.86490 1.94134 1.84091 1.91497 1.94018 1.91007 1.91538 1.94070 1.91406 1.84168 1.90940 1.94143 1.91562 2.10717 2.10195 2.07405 2.09003 2.11604 2.07663 2.11407 2.09082 2.07830 2.11026 2.08456 2.08836 2.10624 2.08725 2.08968 2.10310 2.06550 2.11447 2.06851 2.11131 2.10335 2.07261 2.10994 2.10061 2.09535 2.09311 2.09472 2.09889 2.09168 2.09262 2.07848 2.07786 2.12685 2.08613 2.09778 2.09926 -1.00869 -3.11405 1.10724 1.01239 -1.10166 3.11938 -1.35980 0.79855 2.84408 2.72852 -1.39632 0.64922 3.05644 0.96285 -1.11724 -1.00524 -3.09883 1.10427 -3.04778 1.12266 -0.95894 1.00773 -1.10500 3.09657 3.07271 0.99895 -1.05989 -0.97329 -3.04705 1.17729 2.88675 -1.24729 0.83123 0.64108 2.79022 -1.41445 3.11704 -1.09097 0.94892 0.93853 3.01371 -1.22959 -1.07976 0.99542 3.03530 1.01468 3.06051 -1.10412 3.11327 -1.12408 0.99448 -1.11648 0.92936 3.04791 -1.02078 1.09600 -3.06797 1.12072 -3.04568 -0.92647 -3.10577 -0.98899 1.13023 -2.15081 0.98449 1.98409 -1.16380 -0.04857 3.08673 2.68970 -0.48585 -1.46963 1.63801 0.56510 -2.61044 3.13920 -0.00009 0.00380 -3.13549 -3.13374 0.01035 0.00167 -3.13742 3.09924 -0.03670 -0.00917 3.13808 -3.10264 0.05532 0.00525 -3.11997 -0.00550 3.14054 3.13381 -0.00333 -0.00525 -3.14025 3.13384 -0.00117 0.00562 -3.13991 3.14155 -0.00398 0.00221 -3.13759 3.12697 -0.01283 -3.13862 0.00180 -0.00146 3.13896 -3.13926 0.00350 -0.00421 3.13854 0.00194 3.13796 -3.13571 0.00030 -0.00582 3.14135 3.13398 -0.00204 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000005 0.013693 0.002937 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.756696e-07 Optimization completed on the basis of negligible forces. -- 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 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 23 22 10 11 5 6 7 8 9 37 8 24 25 10 26 27 11 28 29 30 31 12 13 32 33 34 35 36 14 15 16 17 18 38 19 39 20 40 21 41 22 42 22 43 23 44 23 45 46 1.8266 1.4723 1.4731 1.4806 1.4866 1.4865 1.4801 1.4842 1.029 1.5417 1.123 1.1055 1.5376 1.1053 1.1204 1.5373 1.1197 1.1064 1.1038 1.1176 1.5344 1.5414 1.1196 1.1027 1.1114 1.1114 1.1026 1.4153 1.4187 1.4162 1.416 1.4145 1.0966 1.4111 1.0944 1.4129 1.0978 1.4125 1.0961 1.4067 1.0938 1.4092 1.0939 1.4145 1.096 1.4144 1.0962 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A84 A85 10 5 5 6 8 8 9 3 3 3 8 8 24 3 3 3 10 10 26 3 3 3 11 11 28 4 4 4 5 5 30 4 4 4 12 12 13 2 2 2 6 6 33 2 2 2 7 7 35 9 9 14 9 9 16 12 12 18 12 12 19 13 13 20 13 13 21 14 14 22 15 15 22 16 16 23 17 17 23 1 1 18 20 20 21 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 20 20 20 21 21 21 22 22 22 23 23 23 11 6 7 7 9 37 37 8 24 25 24 25 25 10 26 27 26 27 27 11 28 29 28 29 29 5 30 31 30 31 31 12 13 32 13 32 32 6 33 34 33 34 34 7 35 36 35 36 36 14 15 15 16 17 17 18 38 38 19 39 39 20 40 40 21 41 41 22 42 42 22 43 43 23 44 44 23 45 45 18 19 19 21 46 46 109.4741 113.42 112.7919 109.8979 115.413 111.9296 110.9499 112.4972 111.6516 108.4751 109.5631 107.7782 106.6229 110.0215 109.5784 111.1206 109.1037 109.042 107.9252 109.8736 111.7205 108.9235 108.9544 109.286 108.0364 109.7165 108.8326 112.2042 108.6967 110.4871 106.7922 108.8772 111.2899 111.3276 111.3737 107.0468 106.8481 111.2299 105.4763 109.7201 111.1646 109.4394 109.7427 111.1926 109.6672 105.5196 109.4015 111.2365 109.7576 120.7253 120.44 118.8338 119.7559 121.2324 118.9837 121.1277 119.7939 119.0783 120.9093 119.4337 119.6569 120.6778 119.5915 119.73 120.4976 118.3468 121.1488 118.5163 120.9699 120.5133 118.7514 120.8908 120.3568 120.054 119.9267 120.0189 120.257 119.8455 119.8974 119.0872 119.0523 121.8605 119.5276 120.1937 120.2779 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 11 11 11 10 10 10 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 9 9 9 37 37 37 8 8 8 37 37 37 3 3 3 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 4 4 13 13 32 32 4 4 12 12 32 32 9 9 15 15 9 9 14 14 9 9 17 17 9 9 16 16 12 12 38 38 12 12 39 39 13 13 40 40 13 13 41 41 14 14 42 42 15 15 43 43 16 16 44 44 17 17 45 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 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 20 20 20 20 21 21 21 10 10 10 11 11 11 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 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 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 6 33 34 7 35 36 8 24 25 8 24 25 10 26 27 10 26 27 11 28 29 11 28 29 5 30 31 5 30 31 12 13 32 12 13 32 4 30 31 4 30 31 4 30 31 2 33 34 2 33 34 2 33 34 2 35 36 2 35 36 2 35 36 14 15 14 15 14 15 16 17 16 17 16 17 18 38 18 38 19 39 19 39 20 40 20 40 21 41 21 41 22 42 22 42 22 43 22 43 23 44 23 44 23 45 23 45 1 19 1 19 1 18 1 18 21 46 21 46 20 46 20 -57.7937 -178.4223 63.4402 58.009 -63.1174 178.7302 -77.9126 45.753 162.956 156.3322 -80.0022 37.2008 175.1205 55.1664 -64.0146 -57.5967 -177.5508 63.2682 -174.6256 64.3249 -54.9433 57.7419 -63.3076 177.4242 176.0335 57.2166 -60.7466 -55.7954 -174.6123 67.4245 165.444 -71.4204 47.6628 36.7877 159.9233 -80.9935 178.5953 -62.504 54.37 53.7759 172.6765 -70.4494 -61.8672 57.0334 173.9074 58.1354 175.3534 -63.2626 178.377 -64.405 56.979 -63.9703 53.2477 174.6317 -58.4908 62.7912 -175.7849 64.2077 -174.5103 -53.0863 -177.9519 -56.6698 64.7541 -123.4572 56.2035 113.4574 -66.8819 -3.0009 176.6598 153.9331 -28.0114 -84.3722 93.6833 32.2075 -149.7371 179.8841 0.0144 0.218 -179.6517 -179.5726 0.5692 0.0945 -179.7637 177.5777 -2.1072 -0.5215 179.7935 -177.7712 3.165 0.299 -178.7649 -0.3141 179.9416 179.5565 -0.1878 -0.2992 -179.9227 179.5586 -0.0649 0.3195 -179.9087 180.004 -0.2242 0.1255 -179.7732 179.1628 -0.7359 -179.8288 0.1019 -0.0833 179.8474 -179.8687 0.2006 -0.2431 179.8261 0.1104 179.7937 -179.6611 0.0221 -0.3314 179.9857 179.5673 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.6690999999998 AuxInfo=1/0/N:23,20,21,16,17,14,15,18,19,8,5,6,7,10,11,13,12,22,9,1,4,3,2/E:(2,3)(4,5)(6,7)(8,9)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,16.3,17.3,18.3/rA:46ClONNCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s4s5;s4;s2s6;s2s7;s9;s9;s12;s12;s13;s13;s14;s15;s16;s17;s1s18s19;s20s21;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s4;s14;s15;s16;s17;s18;s19;s20;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.978723 0.000000 10.381270 2.846411 0.000000 6.693172 6.434418 3.731935 0.000000 8.995435 4.196969 1.461425 2.447554 0.000000 10.701597 2.426359 1.469492 4.211851 2.412569 0.000000 11.338381 2.426086 1.469489 4.859303 2.412470 2.408042 0.000000 8.113730 5.114066 2.449802 1.458729 1.525787 2.887024 3.763268 0.000000 6.002223 7.453136 4.849515 1.455774 3.750286 5.107908 6.121501 2.400012 0.000000 12.198475 1.428199 2.451690 5.672259 3.759150 1.525948 2.826816 4.280000 6.494019 0.000000 12.747702 1.428135 2.451338 6.156796 3.758884 2.826708 1.526017 4.899490 7.299399 2.351272 0.000000 4.480670 8.795180 6.169314 2.474221 4.918974 6.457085 7.331334 3.764552 1.521553 7.898645 8.611310 0.000000 6.719233 7.765789 5.164328 2.474547 4.301980 5.541255 6.488032 2.903820 1.521609 6.740774 7.519991 2.520724 0.000000 3.999948 9.741037 7.251899 3.689548 6.089594 7.339064 8.484028 4.829571 2.500172 8.737442 9.696821 1.380010 3.255738 0.000000 3.999987 9.208031 6.490471 2.825048 5.102479 7.003635 7.458745 4.270504 2.500078 8.485637 8.856022 1.380013 3.390214 2.415752 0.000000 7.092656 8.459505 6.083294 3.689973 5.412969 6.231167 7.485664 3.933436 2.500225 7.290429 8.363163 3.255587 1.380210 3.449262 4.354037 0.000000 7.337207 7.685515 4.994142 2.825818 4.177706 5.698476 6.168569 3.094809 2.500276 6.814018 7.201949 3.390225 1.379975 4.354044 3.804148 2.415879 0.000000 2.703256 10.991031 8.476380 4.817769 7.231785 8.607661 9.634596 6.079870 3.781965 10.039999 10.912822 2.390012 4.498289 1.394850 2.789594 4.670791 5.449484 0.000000 2.703325 10.521546 7.834849 4.192704 6.422652 8.323529 8.745231 5.645975 3.781887 9.821660 10.173004 2.389997 4.596494 2.789581 1.394834 5.373654 5.020914 2.415900 0.000000 8.037251 9.047280 6.769440 4.818284 6.269114 6.999009 8.136401 4.883707 3.781915 7.878586 8.880767 4.497870 2.390024 4.670474 5.449219 1.394748 2.789574 5.760463 6.408029 0.000000 8.253934 8.328150 5.810433 4.193576 5.239820 6.529332 6.943923 4.237604 3.782044 7.439984 7.797080 4.596352 2.389976 5.373493 5.020843 2.789630 1.394846 6.408154 6.115336 2.415857 0.000000 1.720933 11.345108 8.731957 5.019384 7.374473 9.044470 9.750706 6.421949 4.281290 10.529186 11.127504 2.759737 5.049617 2.415936 2.415917 5.505070 5.729104 1.394862 1.394831 6.542753 6.732422 0.000000 8.573775 8.986264 6.648648 5.020210 6.195274 7.133754 7.892697 5.009473 4.281411 7.948306 8.619523 5.049348 2.759802 5.504814 5.728966 2.415950 2.415988 6.542796 6.732378 1.394845 1.394869 7.093576 0.000000 8.800642 4.387977 2.119270 2.680495 1.098428 2.690299 2.687140 2.168107 4.045839 4.092617 4.090710 5.003879 4.913791 6.133583 5.089084 6.033282 4.955281 7.175991 6.306561 7.032656 6.133001 7.250615 7.075807 0.000000 8.962645 4.797907 2.099460 2.689605 1.097816 3.364206 2.631850 2.145607 4.036422 4.548587 4.049601 5.070469 4.430629 6.357671 5.009880 5.666032 3.991019 7.414937 6.297569 6.410412 4.991853 7.389265 6.123932 1.767863 0.000000 10.254722 3.328268 2.142067 3.905336 2.729134 1.092459 3.379194 2.578442 4.521691 2.099974 3.793797 5.924972 4.876174 6.677223 6.657562 5.393076 5.218357 7.996936 7.980552 6.169875 6.017814 8.573443 6.452400 3.119079 3.729371 0.000000 10.545272 2.712129 2.120672 4.353388 2.662239 1.097584 2.702200 3.263247 5.319890 2.157869 3.257633 6.519457 6.020553 7.364285 7.004862 6.758235 6.295384 8.554332 8.246974 7.673705 7.269453 8.948054 7.904024 2.469524 3.666644 1.778556 0.000000 11.224161 2.704134 2.117340 5.012382 2.661857 2.694063 1.097853 4.093927 6.344483 3.248657 2.155481 7.427746 6.943239 8.559037 7.483892 7.983283 6.745889 9.636311 8.695388 8.772402 7.663578 9.697196 8.628809 2.465330 2.974506 3.722777 2.522779 0.000000 11.331511 3.361421 2.116636 5.000505 2.673960 3.366854 1.095970 4.063225 6.308720 3.809219 2.147813 7.446176 6.572216 8.688818 7.413383 7.663851 6.039415 9.785993 8.673371 8.232590 6.746583 9.779160 7.821032 3.058661 2.419158 4.228005 3.713076 1.775725 0.000000 8.584631 5.244240 2.633423 2.153494 2.132332 3.190741 3.989149 1.093462 2.701443 4.338149 4.940761 4.160762 2.581992 5.184923 4.729262 3.509678 2.510552 6.480274 6.121757 4.203411 3.413832 6.876811 4.163905 3.052602 2.474885 2.779385 3.858348 4.571635 4.179988 0.000000 8.308518 4.977095 2.732793 2.052237 2.171692 2.568245 4.112428 1.093864 2.596568 3.958665 5.073639 3.964406 3.244264 4.789278 4.712420 3.979243 3.791480 6.090322 6.030088 5.023046 4.875728 6.618543 5.403865 2.522451 3.064399 1.966863 2.835138 4.341350 4.653340 1.763052 0.000000 6.394524 7.257691 4.908011 2.053231 3.987323 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-18.5146 -2806.6658 -2101.2857 -626.9606 128.6569 -23.4892 -90.2788 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.6690999999998 AuxInfo=1/0/N:23,20,21,16,17,14,15,18,19,8,5,6,7,10,11,13,12,22,9,1,4,3,2/E:(2,3)(4,5)(6,7)(8,9)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,16.3,17.3,18.3/rA:46ClONNCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s4s5;s4;s2s6;s2s7;s9;s9;s12;s12;s13;s13;s14;s15;s16;s17;s1s18s19;s20s21;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s4;s14;s15;s16;s17;s18;s19;s20;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.158970 0.000000 10.437608 2.909469 0.000000 6.800935 6.655727 3.797672 0.000000 9.004727 4.318373 1.480591 2.471221 0.000000 10.854566 2.484190 1.486555 4.467827 2.480249 0.000000 11.367834 2.484012 1.486534 4.914500 2.471269 2.433891 0.000000 8.245495 5.327626 2.513117 1.480054 1.541683 3.187259 3.806030 0.000000 6.178793 7.819950 5.013703 1.484224 3.839237 5.567755 6.233196 2.505771 0.000000 12.360941 1.472290 2.477712 5.872168 3.822516 1.537565 2.867318 4.487163 6.883865 0.000000 12.807411 1.473058 2.475208 6.212461 3.814827 2.865715 1.537263 4.937954 7.423363 2.404910 0.000000 4.644452 9.049508 6.233741 2.455765 4.911489 6.743375 7.363350 3.807164 1.534355 8.153380 8.664896 0.000000 6.894610 8.261799 5.469033 2.498013 4.454580 6.250874 6.591479 3.131053 1.541378 7.394485 7.677648 2.540463 0.000000 4.108744 9.885513 7.195890 3.582075 5.947628 7.470920 8.417225 4.788044 2.564426 8.867304 9.666753 1.415288 3.588688 0.000000 4.108794 9.575870 6.708123 3.004746 5.278073 7.409556 7.626798 4.470185 2.563720 8.856212 9.034552 1.418706 3.178248 2.439764 0.000000 7.317610 9.151367 6.503689 3.771526 5.654337 7.157990 7.698126 4.222999 2.558921 8.172219 8.639873 3.326816 1.416163 3.955498 4.123557 0.000000 7.482168 8.143247 5.351693 2.888472 4.360508 6.414029 6.218934 3.392319 2.577642 7.496706 7.328749 3.430123 1.415986 4.691909 3.543153 2.440058 0.000000 2.795324 11.094390 8.407370 4.755050 7.090991 8.682273 9.554515 6.061704 3.871357 10.121659 10.868676 2.464469 4.785056 1.414494 2.830892 5.104882 5.746456 0.000000 2.796887 10.810604 7.983982 4.326984 6.528122 8.622629 8.853511 5.806034 3.866641 10.105687 10.299345 2.461874 4.480587 2.826284 1.411143 5.236807 4.843401 2.461255 0.000000 8.229193 9.865685 7.309679 4.925089 6.576409 8.089372 8.386913 5.249026 3.865010 8.968296 9.230121 4.569931 2.458369 5.233213 5.123262 1.412904 2.823293 6.255517 6.163645 0.000000 8.378476 8.932561 6.300786 4.283266 5.498405 7.434049 7.047325 4.602485 3.875735 8.351945 8.009619 4.645789 2.455687 5.811053 4.669003 2.819158 1.412531 6.791195 5.834330 2.444022 0.000000 1.826622 11.494517 8.731477 5.028867 7.317170 9.177323 9.725718 6.465681 4.352175 10.663080 11.131427 2.817831 5.121747 2.424799 2.427016 5.629499 5.783602 1.406744 1.409244 6.644632 6.777679 0.000000 8.723923 9.768490 7.224238 5.135111 6.514185 8.217477 8.098994 5.411146 4.384542 9.054886 8.944333 5.118046 2.843843 6.042532 5.356181 2.449232 2.451370 7.016348 6.429916 1.414456 1.414413 7.164625 0.000000 8.632094 4.605780 2.163370 2.675907 1.122982 2.672528 2.928433 2.190273 4.107850 4.145335 4.312155 4.909468 5.022359 5.824956 5.218005 6.261846 5.053650 6.844286 6.323978 7.309709 6.301039 7.038883 7.330998 0.000000 9.002670 4.813045 2.109861 2.706226 1.105455 3.399967 2.545769 2.153961 4.078227 4.581344 3.994138 5.053490 4.453581 6.252897 5.148456 5.745236 4.022153 7.320455 6.388132 6.521525 5.063547 7.353753 6.236126 1.787004 0.000000 10.358505 3.428764 2.129004 4.103825 2.700756 1.105281 3.395586 2.847099 4.989293 2.167519 3.856547 6.185457 5.744142 6.774457 7.026818 6.522471 6.135120 8.026539 8.236341 7.529370 7.191934 8.660207 7.833317 2.897125 3.755490 0.000000 10.751914 2.768526 2.159977 4.764022 2.799674 1.120419 2.733811 3.718356 5.966123 2.177972 3.300520 6.956000 6.839324 7.622006 7.539985 7.836310 7.019233 8.724005 8.644858 8.857273 8.138538 9.166458 8.997184 2.530637 3.687076 1.799797 0.000000 11.303480 2.768358 2.166879 5.213672 2.799599 2.742710 1.119664 4.294172 6.629366 3.305084 2.176001 7.595882 7.173719 8.604741 7.771539 8.363113 6.837089 9.643076 8.894042 9.148438 7.772142 9.750568 8.887387 2.822421 2.879547 3.759259 2.565280 0.000000 11.267820 3.431316 2.121483 4.902223 2.677412 3.391278 1.106405 3.943134 6.198202 3.856934 2.170444 7.302585 6.360093 8.478427 7.410871 7.504411 5.763095 9.587646 8.643480 8.063312 6.467286 9.636784 7.603293 3.293934 2.285540 4.228838 3.748100 1.801359 0.000000 8.761664 5.497399 2.775841 2.112701 2.164717 3.655532 3.972601 1.103753 2.736619 4.698447 4.942553 4.192475 2.775792 5.247883 4.827103 3.745103 2.837428 6.564651 6.225752 4.553587 3.836088 6.952953 4.595903 3.093083 2.447420 3.360418 4.402308 4.688152 3.924681 0.000000 8.526436 5.219625 2.746915 2.165591 2.198155 2.879175 4.203379 1.117597 2.821419 4.131667 5.129545 4.114085 3.617578 4.809170 5.035559 4.452365 4.194213 6.133172 6.308220 5.570221 5.362193 6.754050 5.962966 2.608666 3.090363 2.185116 3.445736 4.669742 4.582570 1.783267 0.000000 6.595943 7.778828 5.152599 2.159926 4.178016 5.438764 6.512683 2.716702 1.119634 6.680381 7.567582 2.148266 2.151700 2.590499 3.452459 2.651184 3.408219 4.003600 4.609515 4.043729 4.574679 4.802168 4.833198 4.426701 4.659881 4.674220 5.879293 6.940177 6.635618 2.976605 2.570004 0.000000 12.817099 2.061524 3.442003 6.562758 4.657864 2.191850 3.848486 5.234308 7.514472 1.102656 3.332471 8.726806 8.142820 9.302946 9.510025 8.859030 8.376336 10.530746 10.709413 9.721094 9.278332 11.156810 9.919227 4.804157 5.508790 2.549188 2.484237 4.088963 4.888825 5.545889 4.701913 7.190539 0.000000 12.592447 2.122979 2.751550 5.960678 4.102785 2.176395 3.283300 4.497389 6.815845 1.111379 2.681790 8.197652 7.127740 8.929495 8.963562 7.766596 7.223361 10.250980 10.275299 8.442357 7.939870 10.839273 8.526532 4.664279 4.803517 2.478983 3.097866 3.996202 4.077797 4.462089 4.127372 6.565030 1.810783 0.000000 13.038719 2.122993 2.744070 6.300565 4.090382 3.275563 2.175655 4.954487 7.370439 2.678482 1.111399 8.715881 7.424360 9.740995 9.139929 8.266154 7.038794 11.005021 10.466443 8.723225 7.563554 11.308561 8.401045 4.812902 4.224979 4.072200 3.987477 3.095772 2.479497 4.720365 5.147237 7.485495 3.666865 2.473255 0.000000 13.549347 2.062723 3.440897 7.080643 4.649802 3.849554 2.192455 5.889366 8.348476 3.332685 1.102612 9.534874 8.580327 10.579855 9.795462 9.588345 8.119186 11.737758 11.023486 10.131440 8.747281 11.916488 9.746014 5.052674 4.665003 4.889895 4.088172 2.482306 2.555559 5.898461 6.158735 8.564233 4.112539 3.668125 1.810929 0.000000 6.391155 6.794178 4.057953 1.028958 2.673104 4.536459 5.108600 2.094477 2.086572 6.035911 6.470325 2.512437 3.375674 3.444512 2.965085 4.597736 3.810770 4.462474 4.093356 5.822417 5.220675 4.703245 6.084433 2.426958 3.005919 4.197380 4.590856 5.192836 5.208557 2.986483 2.540147 2.608062 6.624621 6.296793 6.721192 7.295201 0.000000 4.965802 9.728862 7.175782 3.857401 6.075052 7.277304 8.502056 4.804881 2.768599 8.594329 9.639390 2.179006 3.801677 1.096648 3.436370 3.931044 5.082866 2.170532 3.922901 5.260683 6.170149 3.416907 6.249440 5.991547 6.541199 6.458429 7.480392 8.741762 8.669437 5.249185 4.582573 2.324701 8.942094 8.606713 9.674197 10.610869 3.779144 0.000000 4.968800 9.159792 6.276259 2.842965 4.848586 7.163397 7.049396 4.220044 2.758790 8.572009 8.475933 2.176352 3.070915 3.431311 1.094426 4.214829 2.986032 3.925307 2.171966 5.051218 4.081447 3.420628 4.999494 4.896367 4.511509 6.919702 7.331379 7.220745 6.703727 4.465895 4.992538 3.823796 9.320424 8.666106 8.563416 9.171684 2.967635 4.341036 0.000000 7.169444 9.466425 6.901633 4.116029 6.080653 7.348014 8.205149 4.566039 2.750459 8.363614 9.113520 3.360738 2.178569 3.593271 4.411575 1.097815 3.435596 4.751374 5.401742 2.177137 3.916969 5.520445 3.442083 6.584192 6.340552 6.579482 7.991257 8.831123 8.141454 4.250848 4.545842 2.435309 8.935568 7.973342 8.773569 10.112721 4.804820 3.311370 4.745613 0.000000 7.464524 7.632221 4.806137 2.517801 3.705570 5.975833 5.521073 3.067707 2.759059 7.124437 6.748807 3.527021 2.163379 4.909788 3.393043 3.425311 1.096070 5.903480 4.702774 3.919125 2.190502 5.792879 3.451411 4.337596 3.182426 5.851007 6.475005 6.040539 5.002498 2.699385 4.056170 3.730335 8.038647 6.981501 6.581305 7.465362 3.339346 5.408497 2.603128 4.329792 0.000000 2.924151 11.816507 9.218969 5.674229 7.956397 9.364311 10.414570 6.898067 4.751731 10.777175 11.689125 3.458063 5.673351 2.188470 3.924633 5.823870 6.728227 1.093770 3.449420 6.962244 7.736998 2.176633 7.843564 7.666185 8.270386 8.639383 9.377251 10.485567 10.516062 7.423886 6.835834 4.687446 11.100933 10.912052 11.833923 12.583126 5.342256 2.510397 5.019047 5.304990 6.942499 0.000000 2.922969 11.347685 8.533231 5.036826 7.059351 9.271479 9.261145 6.502092 4.747273 10.755628 10.745251 3.456390 5.217000 3.920193 2.184754 6.027250 5.328633 3.448114 1.093950 6.815358 6.207302 2.177369 6.898476 6.836853 6.774359 8.986023 9.252264 9.248091 8.959656 6.892493 7.115552 5.586881 11.403841 10.956941 10.941712 11.390401 4.796373 5.016791 2.514338 6.309024 5.072601 4.346349 0.000000 8.749658 10.658581 8.204046 5.890682 7.544246 8.894035 9.321426 6.167645 4.735671 9.698621 10.083007 5.356831 3.448731 5.808083 5.987323 2.177741 3.919262 6.765182 6.922350 1.095981 3.438852 7.251371 2.180129 8.277175 7.551902 8.265408 9.695746 10.113810 9.035083 5.470469 6.363187 4.737902 10.400042 9.105935 9.521350 11.007048 6.758936 5.713193 6.020820 2.504106 5.015042 7.346654 7.599662 0.000000 9.000332 9.078145 6.549275 4.919811 5.811905 7.811607 7.079945 5.169380 4.752690 8.664956 8.015480 5.473509 3.446374 6.716198 5.287748 3.915351 2.176722 7.630646 6.396976 3.438250 1.096211 7.469321 2.178974 6.641805 5.196471 7.713096 8.502794 7.802906 6.355605 4.384675 6.037864 5.531607 9.654295 8.262966 7.553950 8.641965 5.821146 7.151986 4.529890 5.013162 2.525092 8.617379 6.610869 4.346201 0.000000 9.562622 10.497480 8.067515 6.200178 7.446639 9.099481 8.856422 6.410898 5.480354 9.839840 9.613563 6.174243 3.939720 7.066859 6.338156 3.443187 3.445157 7.981203 7.339111 2.181919 2.182783 8.082585 1.095877 8.309411 7.109477 8.752234 9.921046 9.690226 8.295088 5.532261 6.966278 5.907159 10.726658 9.243710 8.991078 10.369277 7.156217 7.270252 5.942444 4.347765 4.360679 8.783496 7.730657 2.513904 2.513358 0.000000 0.3217892 0.0920222 0.0778662 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= 263 263 265 265 265 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 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= 17766 NPrTT= 88961 LenC2= 14516 LenP2D= 44773. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 7.12D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 263 263 263 263 263 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1380.83716296615 -1380.94903845366 -0.111875487516 -1381.17954858712 -0.230510133454 -1381.18495746390 -0.005408876785 -1381.20835417623 -0.023396712326 -1381.20940221679 -0.001048040559 -1381.20944883689 -0.000046620106 -1381.20946028885 -0.000011451961 -1381.20947222457 -0.000011935718 -1381.20947217800 0.000000046572 -1381.20947261538 -0.000000437383 -1381.20947285910 -0.000000243722 -1381.20947287854 -0.000000019431 -1381.20947287943 -0.000000000894 -1381.20947287951 -0.000000000084 -1381.20947287959 -0.000000000073 -1381.20947288 16 1.376934173704e+03 -7.135685514369e+03 2.428023155318e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769123. IVT= 264018 IEndB= 264018 NGot= 939524096 MDV= 120329394 LenX= 120329394 LenY= 120248297 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.94033347e-01 -2.04228975e-01 -2.30545833e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 17 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.043044550 0.018617815 0.005373573 -0.027284312 0.015539155 -0.012224402 0.003225556 -0.007009040 0.002001507 0.003242062 -0.006304211 0.022309317 0.004070447 -0.012051827 0.001526042 -0.011348337 -0.014004764 -0.004834539 -0.004841446 -0.010331506 0.002814686 -0.007055563 0.011795389 0.002015909 0.004648588 0.003920363 -0.011262746 0.007210903 0.000505359 -0.009449387 0.000084257 0.004406299 0.014948896 -0.041603843 -0.014812427 0.000021703 -0.000425440 0.039244846 -0.005638867 0.015076747 0.002420222 -0.009970981 0.010864955 0.010290858 0.017659186 0.003699392 -0.014263959 -0.011589306 -0.002036986 -0.012180765 0.023717786 0.009326959 -0.003513177 -0.013121433 0.003249757 0.006962646 0.012216944 0.004598575 -0.009220194 -0.008961776 -0.002320960 -0.004226440 0.010157893 -0.027702004 -0.011711354 -0.002863825 -0.000404788 -0.014019209 0.003069095 0.002806654 0.015702155 -0.003169994 0.000823861 -0.001055313 0.004850811 0.008361336 -0.002681865 0.000152734 0.000545309 0.013258989 -0.005603193 -0.002057846 0.014084564 -0.001237218 0.003733100 -0.001620738 0.006130301 0.004941139 -0.003968325 0.003113289 -0.008562277 -0.002765562 -0.014262238 0.002392175 -0.006265909 -0.015733551 -0.003281621 0.003187002 -0.005023418 0.004087054 -0.010163269 0.003047375 0.003384627 -0.009941832 0.004214310 -0.005261300 0.004237661 0.000301785 0.002759739 0.009050490 0.002735166 -0.002759554 -0.003077155 -0.004783421 -0.007532931 -0.001782320 0.000165174 0.001309607 0.004358961 -0.005898524 -0.001766561 0.009235000 -0.001002511 0.005561643 0.000828841 -0.002659738 0.003722837 0.003218810 0.003837188 0.001931416 -0.004835527 -0.004397787 -0.002210109 -0.002310736 0.006039004 -0.000247368 -0.006748000 0.001269182 0.043044550 0.010461930 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1381.24107488017 -1381.24148625612 -0.000411375945 -1381.24148609604 0.000000160077 -1381.24145184621 0.000034249834 -1381.24145022187 0.000001624339 -1381.24145277046 -0.000002548587 -1381.24145288123 -0.000000110776 -1381.24145290981 -0.000000028582 -1381.24145291110 -0.000000001282 -1381.24145291144 -0.000000000350 -1381.24145291150 -0.000000000054 -1381.24145291 11 1.375199879823e+03 -7.039815363027e+03 2.381168306713e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769123. IVT= 264018 IEndB= 264018 NGot= 939524096 MDV= 120329394 LenX= 120329394 LenY= 120248297 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.702405 -18.757620 -13.996343 -13.991547 -9.969678 -9.947157 -9.939024 -9.938418 -9.926488 -9.924760 -9.924002 -9.923251 -9.923192 -9.922859 -9.921807 -9.920907 -9.917612 -9.914210 -9.907180 -9.906152 -9.905761 -9.905519 -9.900770 -9.181427 -7.007135 -6.993496 -6.993152 -0.931057 -0.846724 -0.834869 -0.809716 -0.774992 -0.763393 -0.710202 -0.698766 -0.692650 -0.674976 -0.672735 -0.668777 -0.618955 -0.590757 -0.586270 -0.567784 -0.550077 -0.544931 -0.538094 -0.518336 -0.503706 -0.472908 -0.460617 -0.449587 -0.443206 -0.433293 -0.422339 -0.419907 -0.415508 -0.412077 -0.407276 -0.402199 -0.395158 -0.390560 -0.387303 -0.375080 -0.370207 -0.365358 -0.360079 -0.353225 -0.350108 -0.345868 -0.334859 -0.329547 -0.321161 -0.315865 -0.312576 -0.311066 -0.301134 -0.298598 -0.296095 -0.285125 -0.268521 -0.256223 -0.241969 -0.227531 -0.225442 -0.214246 -0.202947 -0.183381 -0.170844 -0.054676 -0.053977 -0.037455 -0.031890 -0.014850 0.049559 0.062674 0.076109 0.079104 0.088697 0.088937 0.096154 0.097663 0.103612 0.104137 0.108413 0.117309 0.125421 0.126671 0.133007 0.136303 0.137949 0.138249 0.143943 0.150912 0.151926 0.153817 0.159169 0.165601 0.167383 0.175155 0.176916 0.183831 0.186706 0.190705 0.193781 0.201274 0.205115 0.207153 0.213698 0.215961 0.220554 0.223554 0.233800 0.244694 0.248689 0.252503 0.264937 0.269242 0.271472 0.283669 0.283792 0.290894 0.295427 0.304510 0.311331 0.320750 0.322659 0.326425 0.328233 0.333275 0.334139 0.339256 0.342988 0.349388 0.353097 0.358353 0.359240 0.362647 0.366526 0.370767 0.375091 0.381528 0.384086 0.387657 0.393519 0.396819 0.401960 0.406597 0.409544 0.416691 0.427292 0.430434 0.436560 0.448329 0.450930 0.456976 0.459768 0.472105 0.476621 0.486820 0.497127 0.503382 0.512555 0.518683 0.531843 0.546350 0.561893 0.571268 0.598188 0.608645 0.615464 0.624456 0.628243 0.629817 0.642732 0.651085 0.661789 0.680001 0.691202 0.697638 0.712612 0.722791 0.736410 0.760003 0.768895 0.781346 0.793015 0.814750 0.821517 0.848874 0.865980 0.875526 0.888689 0.893806 0.901554 0.910298 0.919102 0.927492 0.934227 0.949153 0.957813 0.964384 0.972526 0.980537 0.991310 1.015075 1.024218 1.029844 1.038393 1.046668 1.059141 1.079567 1.087114 1.100669 1.110491 1.119167 1.125635 1.136137 1.150187 1.162112 1.174868 1.185922 1.192915 1.212343 1.226953 1.245606 1.273848 1.281191 1.307246 1.343594 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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 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 0.74383 1.22402 0.97456 1.01045 1.08723 0.92802 1.78701 1.79766 1.80290 0.22867 0.22817 0.22731 0.72142 0.85351 0.92512 0.67046 0.88710 0.96386 1.13243 0.85935 0.95016 0.90152 1.16880 1.27330 0.95814 0.39589 0.44064 0.16690 1.15940 0.83090 0.83003 0.75460 0.89457 1.21412 0.89984 0.06549 0.39598 0.04616 1.15936 0.83096 0.82724 0.81218 0.89663 0.94105 1.20506 0.09614 0.14259 0.46478 1.17435 0.81415 0.73272 0.63394 0.79718 0.90603 0.92388 0.03930 0.17771 0.16172 1.17433 0.81419 0.73399 0.60963 0.89870 0.90376 0.83424 0.08631 0.17951 0.10382 1.17434 0.81420 0.73448 0.60550 0.84975 0.92612 0.85769 0.05709 0.19738 0.13300 1.17432 0.81419 0.73186 0.63409 0.79038 0.93191 0.91038 0.02500 0.17950 0.19336 1.17433 0.81393 0.72177 0.71715 0.83238 0.86038 0.91293 0.02890 0.08125 0.20347 1.17441 0.81415 0.74451 0.61382 0.81548 0.94460 0.82630 0.08019 0.18594 0.12068 1.17441 0.81414 0.74436 0.61318 0.90128 0.91336 0.77129 0.12801 0.16641 0.08974 1.17440 0.81389 0.75325 0.41246 0.87442 0.79100 0.91560 -0.07308 0.14371 -0.28507 1.17442 0.81392 0.75660 0.39727 0.79161 0.88802 0.89675 0.15327 -0.14145 -0.20287 1.17439 0.81403 0.75200 0.56360 0.88000 0.79662 0.93459 0.12240 0.21884 0.20361 1.17438 0.81399 0.75352 0.55161 0.88418 0.79161 0.93607 0.11678 0.17965 0.14633 1.17438 0.81404 0.75051 0.55925 0.79015 0.91067 0.91426 0.22726 0.06183 0.22400 1.17438 0.81403 0.75127 0.55280 0.79042 0.92950 0.89698 0.23629 0.09532 0.12652 1.17438 0.81408 0.75256 0.52136 0.89365 0.80591 0.91790 0.10902 0.18330 0.03186 1.17438 0.81407 0.75247 0.52669 0.87956 0.80568 0.93184 0.03895 0.18372 0.10756 1.17442 0.81414 0.75571 0.52315 0.78294 0.91962 0.90046 0.22602 0.09176 0.03444 1.17442 0.81412 0.75426 0.53150 0.78119 0.90861 0.91412 0.21749 -0.01641 0.16363 1.17452 0.81398 0.75114 0.65225 0.76862 0.80789 0.95166 0.02093 0.18305 -0.01149 1.17442 0.81417 0.75521 0.53665 0.78121 0.92692 0.89393 0.20304 0.12911 0.02835 0.51112 0.32185 0.51431 0.26236 0.51508 0.27948 0.50892 0.29990 0.50959 0.29993 0.51396 0.27312 0.51403 0.23872 0.51552 0.28754 0.51405 0.28346 0.51583 0.27053 0.51194 0.29399 0.51196 0.29397 0.51582 0.27051 0.50415 0.23519 0.51529 0.24839 0.51327 0.22807 0.51618 0.25807 0.51182 0.22214 0.51177 0.23420 0.51158 0.23531 0.51617 0.26016 0.51642 0.25970 0.51595 0.25615 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 C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.061284 -0.247127 -0.091093 -0.375995 -0.360979 -0.338482 -0.349543 -0.385003 -0.346496 -0.320083 -0.316180 0.479411 0.472450 -0.460078 -0.348122 -0.426345 -0.367499 -0.204014 -0.214914 -0.222675 -0.242928 -0.112547 -0.243001 0.167032 0.223323 0.205443 0.191178 0.190479 0.212921 0.247257 0.196939 0.202484 0.213648 0.194067 0.194077 0.213675 0.260656 0.236323 0.258653 0.225753 0.266038 0.254029 0.253113 0.223673 0.223873 0.227894 0.00000 -2.23571180e-01 -3.01612365e-01 -2.21979511e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5683 -0.7666 -0.5642 1.1086 -179.6264 -144.1959 -129.0502 -3.1444 -8.8130 -0.8249 -28.6689 6.7616 21.9073 -3.1444 -8.8130 -0.8249 -22.1037 -117.9991 -9.5618 -29.0085 -100.6704 15.2522 -30.8534 -20.0305 4.3435 0.5686 -15428.3874 -3322.4120 -963.2103 46.4200 -535.8479 -310.6124 161.3348 -138.3394 172.3786 -2998.7833 -2119.1999 -708.5251 112.4296 -70.2945 -43.6010 0 -1381.2414529 7.614E-9 7.826E-6 -21.3146223,5.0271003,16.287522,-2.3377632,-6.5522315,-0.6132686 C01 [X(C19H23Cl1N2O1)] -0.2235712 -0.3016124 -0.2219795 @ -0.000016409 -0.000005806 -0.000005045 0.000005307 -0.000013221 0.000008636 0.000007980 0.000012998 -0.000003360 0.000005266 0.000001529 0.000019620 -0.000003287 -0.000014422 0.000003381 -0.000009943 -0.000005318 -0.000003218 -0.000005004 -0.000002625 0.000002672 -0.000008204 -0.000002165 0.000003533 0.000015228 -0.000011176 -0.000016254 -0.000004294 -0.000001452 -0.000001076 -0.000006849 0.000008487 -0.000010225 -0.000022924 -0.000000925 -0.000024428 -0.000011800 0.000018241 0.000007734 -0.000003560 0.000006101 0.000005899 0.000017804 0.000000616 0.000011454 -0.000000540 -0.000012505 0.000000870 0.000018921 -0.000001863 -0.000001085 -0.000002810 -0.000000110 0.000005454 -0.000020904 -0.000009498 0.000000663 0.000003396 0.000006524 -0.000003259 0.000002148 -0.000002642 -0.000000687 0.000025701 0.000016598 -0.000011316 0.000003428 0.000002276 0.000008527 0.000002365 0.000001840 -0.000001772 0.000001326 0.000001611 -0.000000763 -0.000001625 -0.000000963 0.000001325 -0.000000918 0.000000802 -0.000000831 0.000000433 -0.000001350 0.000000825 -0.000000948 -0.000001857 0.000000111 0.000009142 -0.000000256 0.000003986 0.000002094 -0.000003597 0.000001476 0.000010727 -0.000000994 0.000002446 -0.000001014 -0.000003023 0.000002470 0.000000186 -0.000004382 0.000003002 0.000001226 -0.000004384 0.000002841 -0.000000229 -0.000001973 0.000003358 0.000000521 0.000006386 -0.000004734 0.000000818 0.000002857 -0.000005791 0.000006406 0.000008004 0.000001959 0.000001371 0.000002203 0.000000773 -0.000024200 -0.000003623 -0.000007455 -0.000000860 0.000002280 -0.000004993 -0.000000497 0.000004514 -0.000001243 0.000001932 0.000001278 0.000002442 0.000001361 0.000003790 0.000001502 0.000001734 0.000001193 0.000000577 307.6690999999998 AuxInfo=1/0/N:23,20,21,16,17,14,15,18,19,8,5,6,7,10,11,13,12,22,9,1,4,3,2/E:(2,3)(4,5)(6,7)(8,9)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,16.3,17.3,18.3/rA:46ClONNCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s4s5;s4;s2s6;s2s7;s9;s9;s12;s12;s13;s13;s14;s15;s16;s17;s1s18s19;s20s21;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s4;s14;s15;s16;s17;s18;s19;s20;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000090292 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C19H23ClN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 307.6690999999998 0 1 AuxInfo=1/0/N:23,20,21,16,17,14,15,18,19,8,5,6,7,10,11,13,12,22,9,1,4,3,2/E:(2,3)(4,5)(6,7)(8,9)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,16.3,17.3,18.3/rA:46ClONNCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s4s5;s4;s2s6;s2s7;s9;s9;s12;s12;s13;s13;s14;s15;s16;s17;s1s18s19;s20s21;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s4;s14;s15;s16;s17;s18;s19;s20;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19097.inp" -scrdir="/scratch/" chk=000090292-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 000090292 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000168 0.000049 0.101560 0.025514 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.746052e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1902.2057503173 284 656 284 88 88 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 0 307.6690999999998 AuxInfo=1/0/N:23,20,21,16,17,14,15,18,19,8,5,6,7,10,11,13,12,22,9,1,4,3,2/E:(2,3)(4,5)(6,7)(8,9)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,16.3,17.3,18.3/rA:46ClONNCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s4s5;s4;s2s6;s2s7;s9;s9;s12;s12;s13;s13;s14;s15;s16;s17;s1s18s19;s20s21;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s4;s14;s15;s16;s17;s18;s19;s20;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.158970 0.000000 10.437608 2.909469 0.000000 6.800935 6.655727 3.797672 0.000000 9.004727 4.318373 1.480591 2.471221 0.000000 10.854566 2.484189 1.486555 4.467827 2.480249 0.000000 11.367834 2.484012 1.486535 4.914501 2.471269 2.433891 0.000000 8.245495 5.327626 2.513117 1.480054 1.541683 3.187259 3.806031 0.000000 6.178793 7.819950 5.013703 1.484223 3.839237 5.567755 6.233197 2.505771 0.000000 12.360941 1.472289 2.477712 5.872168 3.822516 1.537565 2.867318 4.487163 6.883865 0.000000 12.807410 1.473058 2.475207 6.212461 3.814826 2.865714 1.537263 4.937954 7.423363 2.404909 0.000000 4.644452 9.049507 6.233740 2.455765 4.911489 6.743374 7.363350 3.807164 1.534354 8.153379 8.664896 0.000000 6.894609 8.261799 5.469033 2.498013 4.454580 6.250874 6.591479 3.131053 1.541378 7.394486 7.677648 2.540462 0.000000 4.108744 9.885513 7.195890 3.582075 5.947629 7.470920 8.417226 4.788045 2.564426 8.867305 9.666753 1.415289 3.588688 0.000000 4.108793 9.575870 6.708123 3.004746 5.278073 7.409557 7.626799 4.470185 2.563720 8.856213 9.034552 1.418706 3.178248 2.439764 0.000000 7.317610 9.151366 6.503689 3.771526 5.654337 7.157990 7.698126 4.222999 2.558921 8.172219 8.639873 3.326816 1.416163 3.955499 4.123557 0.000000 7.482167 8.143246 5.351693 2.888471 4.360508 6.414030 6.218934 3.392319 2.577642 7.496706 7.328749 3.430122 1.415987 4.691909 3.543153 2.440058 0.000000 2.795325 11.094390 8.407370 4.755049 7.090991 8.682273 9.554515 6.061704 3.871357 10.121659 10.868675 2.464469 4.785056 1.414494 2.830891 5.104882 5.746456 0.000000 2.796887 10.810603 7.983982 4.326984 6.528122 8.622629 8.853511 5.806034 3.866641 10.105687 10.299345 2.461874 4.480586 2.826284 1.411143 5.236807 4.843400 2.461255 0.000000 8.229193 9.865684 7.309679 4.925089 6.576408 8.089373 8.386913 5.249026 3.865010 8.968296 9.230121 4.569932 2.458369 5.233213 5.123262 1.412904 2.823292 6.255518 6.163645 0.000000 8.378476 8.932560 6.300786 4.283266 5.498405 7.434049 7.047326 4.602486 3.875735 8.351945 8.009619 4.645789 2.455688 5.811054 4.669004 2.819158 1.412532 6.791195 5.834330 2.444021 0.000000 1.826622 11.494517 8.731477 5.028867 7.317171 9.177323 9.725719 6.465681 4.352175 10.663080 11.131427 2.817831 5.121746 2.424799 2.427016 5.629499 5.783602 1.406744 1.409244 6.644632 6.777679 0.000000 8.723923 9.768490 7.224238 5.135110 6.514185 8.217478 8.098995 5.411147 4.384542 9.054886 8.944333 5.118046 2.843844 6.042533 5.356181 2.449232 2.451370 7.016348 6.429917 1.414456 1.414414 7.164625 0.000000 8.632094 4.605779 2.163370 2.675908 1.122983 2.672528 2.928433 2.190272 4.107850 4.145334 4.312155 4.909468 5.022360 5.824957 5.218006 6.261847 5.053650 6.844286 6.323978 7.309709 6.301039 7.038884 7.330999 0.000000 9.002670 4.813045 2.109861 2.706227 1.105455 3.399967 2.545769 2.153962 4.078227 4.581344 3.994138 5.053490 4.453581 6.252898 5.148457 5.745236 4.022153 7.320455 6.388132 6.521525 5.063547 7.353754 6.236126 1.787004 0.000000 10.358505 3.428764 2.129004 4.103825 2.700756 1.105281 3.395587 2.847099 4.989293 2.167519 3.856547 6.185457 5.744142 6.774458 7.026819 6.522471 6.135120 8.026538 8.236341 7.529370 7.191934 8.660208 7.833317 2.897125 3.755490 0.000000 10.751915 2.768525 2.159977 4.764023 2.799674 1.120419 2.733811 3.718356 5.966123 2.177971 3.300519 6.956000 6.839325 7.622007 7.539985 7.836310 7.019233 8.724005 8.644858 8.857273 8.138538 9.166458 8.997184 2.530637 3.687076 1.799797 0.000000 11.303480 2.768358 2.166879 5.213672 2.799599 2.742710 1.119664 4.294172 6.629366 3.305084 2.176001 7.595882 7.173720 8.604742 7.771540 8.363113 6.837089 9.643075 8.894042 9.148438 7.772142 9.750568 8.887387 2.822422 2.879547 3.759259 2.565280 0.000000 11.267820 3.431316 2.121484 4.902224 2.677412 3.391278 1.106405 3.943135 6.198203 3.856934 2.170444 7.302584 6.360094 8.478428 7.410872 7.504411 5.763095 9.587646 8.643480 8.063312 6.467286 9.636785 7.603293 3.293934 2.285540 4.228838 3.748100 1.801359 0.000000 8.761664 5.497399 2.775841 2.112700 2.164717 3.655533 3.972602 1.103753 2.736619 4.698447 4.942553 4.192475 2.775792 5.247883 4.827103 3.745102 2.837428 6.564651 6.225752 4.553587 3.836088 6.952953 4.595903 3.093084 2.447420 3.360418 4.402308 4.688152 3.924681 0.000000 8.526435 5.219625 2.746914 2.165591 2.198154 2.879175 4.203379 1.117596 2.821419 4.131667 5.129545 4.114085 3.617578 4.809171 5.035559 4.452365 4.194213 6.133171 6.308220 5.570221 5.362193 6.754050 5.962967 2.608665 3.090363 2.185116 3.445736 4.669741 4.582570 1.783266 0.000000 6.595942 7.778828 5.152599 2.159925 4.178016 5.438764 6.512683 2.716702 1.119634 6.680382 7.567582 2.148265 2.151699 2.590499 3.452459 2.651184 3.408218 4.003599 4.609514 4.043729 4.574679 4.802168 4.833199 4.426701 4.659882 4.674221 5.879293 6.940177 6.635618 2.976605 2.570004 0.000000 12.817099 2.061523 3.442003 6.562758 4.657864 2.191850 3.848486 5.234307 7.514472 1.102656 3.332471 8.726805 8.142820 9.302946 9.510025 8.859029 8.376336 10.530745 10.709413 9.721093 9.278331 11.156809 9.919227 4.804157 5.508789 2.549187 2.484236 4.088963 4.888824 5.545889 4.701912 7.190539 0.000000 12.592447 2.122978 2.751550 5.960678 4.102785 2.176395 3.283300 4.497390 6.815846 1.111379 2.681790 8.197652 7.127741 8.929496 8.963563 7.766596 7.223361 10.250980 10.275299 8.442357 7.939871 10.839274 8.526533 4.664279 4.803517 2.478984 3.097865 3.996202 4.077797 4.462090 4.127373 6.565030 1.810782 0.000000 13.038720 2.122992 2.744070 6.300566 4.090382 3.275563 2.175654 4.954488 7.370439 2.678482 1.111399 8.715881 7.424361 9.740996 9.139930 8.266154 7.038794 11.005021 10.466443 8.723225 7.563554 11.308561 8.401045 4.812903 4.224979 4.072201 3.987476 3.095772 2.479497 4.720365 5.147237 7.485495 3.666864 2.473255 0.000000 13.549347 2.062723 3.440897 7.080644 4.649802 3.849553 2.192454 5.889366 8.348476 3.332685 1.102612 9.534874 8.580327 10.579856 9.795463 9.588345 8.119186 11.737758 11.023486 10.131439 8.747281 11.916489 9.746014 5.052675 4.665003 4.889896 4.088172 2.482306 2.555559 5.898462 6.158735 8.564233 4.112539 3.668125 1.810928 0.000000 6.391155 6.794178 4.057953 1.028957 2.673104 4.536460 5.108601 2.094476 2.086571 6.035912 6.470325 2.512436 3.375673 3.444512 2.965085 4.597735 3.810769 4.462473 4.093356 5.822416 5.220675 4.703245 6.084433 2.426958 3.005920 4.197380 4.590857 5.192837 5.208558 2.986482 2.540146 2.608061 6.624621 6.296794 6.721192 7.295201 0.000000 4.965802 9.728862 7.175782 3.857401 6.075053 7.277305 8.502057 4.804881 2.768599 8.594330 9.639390 2.179007 3.801677 1.096647 3.436369 3.931044 5.082866 2.170532 3.922901 5.260683 6.170149 3.416907 6.249440 5.991548 6.541199 6.458430 7.480393 8.741762 8.669437 5.249185 4.582573 2.324701 8.942094 8.606714 9.674198 10.610870 3.779143 0.000000 4.968799 9.159792 6.276259 2.842965 4.848586 7.163397 7.049396 4.220044 2.758790 8.572009 8.475932 2.176352 3.070914 3.431311 1.094426 4.214829 2.986032 3.925306 2.171966 5.051217 4.081447 3.420628 4.999494 4.896367 4.511510 6.919702 7.331379 7.220745 6.703727 4.465894 4.992537 3.823795 9.320424 8.666106 8.563416 9.171685 2.967635 4.341035 0.000000 7.169444 9.466424 6.901633 4.116028 6.080653 7.348015 8.205149 4.566039 2.750459 8.363615 9.113520 3.360738 2.178569 3.593271 4.411575 1.097815 3.435596 4.751374 5.401742 2.177137 3.916969 5.520445 3.442084 6.584192 6.340552 6.579482 7.991258 8.831123 8.141454 4.250848 4.545843 2.435309 8.935567 7.973343 8.773570 10.112721 4.804819 3.311370 4.745612 0.000000 7.464523 7.632221 4.806138 2.517801 3.705569 5.975834 5.521073 3.067707 2.759059 7.124437 6.748807 3.527021 2.163379 4.909789 3.393043 3.425311 1.096070 5.903480 4.702774 3.919125 2.190502 5.792879 3.451411 4.337596 3.182426 5.851007 6.475006 6.040539 5.002498 2.699385 4.056171 3.730335 8.038647 6.981502 6.581306 7.465362 3.339346 5.408497 2.603128 4.329792 0.000000 2.924152 11.816507 9.218970 5.674229 7.956398 9.364311 10.414571 6.898067 4.751731 10.777175 11.689125 3.458063 5.673351 2.188469 3.924633 5.823870 6.728227 1.093771 3.449420 6.962244 7.736998 2.176634 7.843564 7.666185 8.270387 8.639383 9.377251 10.485568 10.516062 7.423886 6.835834 4.687445 11.100933 10.912053 11.833924 12.583126 5.342256 2.510397 5.019048 5.304989 6.942499 0.000000 2.922969 11.347685 8.533231 5.036826 7.059351 9.271480 9.261145 6.502092 4.747272 10.755628 10.745251 3.456391 5.217000 3.920193 2.184754 6.027250 5.328633 3.448113 1.093950 6.815358 6.207302 2.177368 6.898476 6.836853 6.774359 8.986023 9.252264 9.248091 8.959656 6.892493 7.115552 5.586880 11.403840 10.956942 10.941713 11.390401 4.796373 5.016791 2.514338 6.309024 5.072601 4.346350 0.000000 8.749658 10.658581 8.204046 5.890681 7.544246 8.894036 9.321427 6.167646 4.735671 9.698621 10.083007 5.356831 3.448731 5.808083 5.987323 2.177741 3.919262 6.765183 6.922350 1.095982 3.438852 7.251371 2.180129 8.277176 7.551903 8.265408 9.695746 10.113810 9.035083 5.470469 6.363188 4.737903 10.400042 9.105936 9.521350 11.007048 6.758935 5.713193 6.020819 2.504106 5.015042 7.346654 7.599662 0.000000 9.000332 9.078144 6.549275 4.919812 5.811905 7.811608 7.079945 5.169381 4.752690 8.664956 8.015480 5.473510 3.446375 6.716200 5.287749 3.915351 2.176723 7.630647 6.396976 3.438250 1.096212 7.469322 2.178975 6.641805 5.196471 7.713096 8.502795 7.802906 6.355605 4.384675 6.037864 5.531608 9.654295 8.262966 7.553951 8.641966 5.821146 7.151987 4.529890 5.013162 2.525093 8.617380 6.610869 4.346201 0.000000 9.562622 10.497480 8.067515 6.200178 7.446639 9.099482 8.856422 6.410899 5.480355 9.839841 9.613564 6.174243 3.939721 7.066860 6.338156 3.443188 3.445158 7.981204 7.339111 2.181919 2.182783 8.082585 1.095878 8.309412 7.109477 8.752234 9.921047 9.690226 8.295089 5.532261 6.966279 5.907160 10.726658 9.243711 8.991079 10.369277 7.156217 7.270252 5.942444 4.347766 4.360679 8.783497 7.730658 2.513904 2.513358 0.000000 C19H23ClN2O 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 0 307.6690999999998 AuxInfo=1/0/N:23,20,21,16,17,14,15,18,19,8,5,6,7,10,11,13,12,22,9,1,4,3,2/E:(2,3)(4,5)(6,7)(8,9)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,16.3,17.3,18.3/rA:46ClONNCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s4s5;s4;s2s6;s2s7;s9;s9;s12;s12;s13;s13;s14;s15;s16;s17;s1s18s19;s20s21;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s4;s14;s15;s16;s17;s18;s19;s20;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3217892 0.0920222 0.0778662 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= 17766 NPrTT= 88961 LenC2= 14516 LenP2D= 44773. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 7.12D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 263 264 265 265 265 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1380.91342630417 -1381.00930912808 -0.095882823910 -1381.21657371470 -0.207264586613 -1381.21863076815 -0.002057053450 -1381.23994712871 -0.021316360568 -1381.24117604617 -0.001228917460 -1381.24124452515 -0.000068478979 -1381.24125878785 -0.000014262699 -1381.24132258426 -0.000063796408 -1381.24132235592 0.000000228335 -1381.24132291161 -0.000000555689 -1381.24132304342 -0.000000131803 -1381.24132306618 -0.000000022769 -1381.24132306721 -0.000000001028 -1381.24132306725 -0.000000000033 -1381.24132306729 -0.000000000043 -1381.24132307 16 1.375200554264e+03 -7.039816604025e+03 2.381168976377e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=830769595. IVT= 264490 IEndB= 264490 NGot= 939524096 MDV= 120328922 LenX= 120328922 LenY= 120247825 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 939523348 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=830518683. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.72D-14 1.00D-09 XBig12= 3.53D+02 7.14D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.72D-14 1.00D-09 XBig12= 8.40D+01 1.96D+00. 138 vectors produced by pass 2 Test12= 1.72D-14 1.00D-09 XBig12= 4.70D-01 1.17D-01. 138 vectors produced by pass 3 Test12= 1.72D-14 1.00D-09 XBig12= 4.93D-04 3.19D-03. 84 vectors produced by pass 4 Test12= 1.72D-14 1.00D-09 XBig12= 9.56D-08 2.21D-05. 6 vectors produced by pass 5 Test12= 1.72D-14 1.00D-09 XBig12= 1.15D-11 2.67D-07. 3 vectors produced by pass 6 Test12= 1.72D-14 1.00D-09 XBig12= 3.20D-15 7.07D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 645 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 228.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 261.347 -29.413 218.654 8.879 -5.234 204.532 380.259 -52.495 367.153 27.468 -13.017 422.755 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4923.700S 2017-06-16T23:54:24.000+02:00 -100.70240 -18.75761 -13.99633 -13.99152 -9.96967 -9.94715 -9.93901 -9.93841 -9.92647 -9.92475 -9.92399 -9.92325 -9.92318 -9.92285 -9.92180 -9.92090 -9.91760 -9.91422 -9.90717 -9.90615 -9.90576 -9.90551 -9.90077 -9.18142 -7.00713 -6.99349 -6.99315 -0.93105 -0.84672 -0.83486 -0.80972 -0.77499 -0.76339 -0.71020 -0.69877 -0.69264 -0.67497 -0.67274 -0.66877 -0.61895 -0.59075 -0.58627 -0.56778 -0.55007 -0.54493 -0.53809 -0.51833 -0.50370 -0.47291 -0.46061 -0.44958 -0.44320 -0.43329 -0.42233 -0.41991 -0.41550 -0.41207 -0.40727 -0.40219 -0.39516 -0.39056 -0.38730 -0.37508 -0.37021 -0.36535 -0.36008 -0.35322 -0.35010 -0.34587 -0.33486 -0.32954 -0.32116 -0.31586 -0.31257 -0.31106 -0.30113 -0.29860 -0.29609 -0.28512 -0.26852 -0.25622 -0.24197 -0.22753 -0.22544 -0.21424 -0.20294 -0.18337 -0.17085 -0.05468 -0.05397 -0.03746 -0.03188 -0.01484 0.04958 0.06267 0.07612 0.07911 0.08870 0.08895 0.09616 0.09767 0.10361 0.10414 0.10842 0.11732 0.12543 0.12668 0.13301 0.13631 0.13796 0.13825 0.14395 0.15092 0.15193 0.15382 0.15917 0.16561 0.16739 0.17516 0.17692 0.18383 0.18671 0.19071 0.19378 0.20128 0.20511 0.20717 0.21371 0.21597 0.22056 0.22357 0.23381 0.24470 0.24877 0.25251 0.26495 0.26928 0.27150 0.28372 0.28383 0.29091 0.29543 0.30453 0.31135 0.32075 0.32266 0.32645 0.32824 0.33330 0.33415 0.33926 0.34298 0.34939 0.35313 0.35836 0.35925 0.36267 0.36653 0.37078 0.37511 0.38154 0.38410 0.38768 0.39355 0.39681 0.40200 0.40664 0.40955 0.41671 0.42730 0.43045 0.43657 0.44834 0.45092 0.45700 0.45977 0.47211 0.47663 0.48682 0.49712 0.50340 0.51258 0.51870 0.53190 0.54635 0.56188 0.57128 0.59820 0.60864 0.61547 0.62447 0.62823 0.62982 0.64269 0.65110 0.66182 0.68002 0.69123 0.69767 0.71261 0.72274 0.73640 0.76000 0.76890 0.78136 0.79303 0.81479 0.82154 0.84892 0.86603 0.87553 0.88870 0.89381 0.90158 0.91029 0.91914 0.92749 0.93425 0.94916 0.95781 0.96439 0.97254 0.98054 0.99131 1.01505 1.02418 1.02986 1.03839 1.04668 1.05915 1.07959 1.08716 1.10067 1.11049 1.11917 1.12563 1.13614 1.15019 1.16212 1.17488 1.18592 1.19293 1.21237 1.22697 1.24562 1.27386 1.28122 1.30726 1.34359 1.38060 1.39019 1.46281 1.48137 1.51180 1.52007 1.60986 1.70793 5.87543 5.90660 5.91110 8.80513 22.27610 22.36678 22.46596 22.51417 22.54698 22.55464 22.55962 22.56061 22.56523 22.59943 22.62869 22.63975 22.65008 22.66178 22.68787 22.69144 22.69381 22.76442 22.79289 31.52826 31.53419 41.52380 217.70634 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 C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.061332 -0.247180 -0.091121 -0.376004 -0.360779 -0.338525 -0.349359 -0.385202 -0.346232 -0.319873 -0.316219 0.479285 0.472504 -0.460014 -0.348107 -0.426241 -0.367580 -0.204086 -0.214964 -0.222723 -0.242917 -0.112457 -0.243007 0.166971 0.223296 0.205438 0.191102 0.190436 0.212892 0.247288 0.196919 0.202524 0.213613 0.193999 0.194056 0.213679 0.260641 0.236291 0.258609 0.225722 0.266019 0.254067 0.253147 0.223690 0.223848 0.227888 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 Cl O N N C C C C C C C C C C C C C C C C C C C -0.061332 -0.247180 -0.091121 -0.115363 0.029487 0.058016 0.053969 0.059005 -0.143708 0.087738 0.091515 0.479285 0.472504 -0.223723 -0.089498 -0.200519 -0.101561 0.049981 0.038184 0.000967 -0.019070 -0.112457 -0.015119 0.00000 -2.37892927e-01 2.56081092e-01 2.60729317e-01 2.61346872e+02 -2.94126377e+01 2.18653850e+02 8.87942730e+00 -5.23440591e+00 2.04531509e+02 -20.7622 -7.1876 -4.3789 -0.0002 0.0011 0.0018 4.7873 8.9569 20.5468 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 -18.5056 7.0162 20.5096 29.5008 35.4302 50.6572 64.8504 92.3330 111.6891 137.1190 162.8524 185.2355 210.3309 228.1413 234.1394 247.2174 281.5586 316.5437 320.5649 342.8022 371.7840 397.5912 405.5178 407.8593 429.7083 457.3884 469.2163 480.4754 495.2971 555.4596 596.9967 614.4125 616.4458 628.6851 676.4801 692.8933 709.0595 721.4706 756.2663 767.8122 796.1461 808.4308 815.3191 827.4077 839.9888 841.6273 847.7771 861.1366 897.2532 933.8928 947.9096 962.3346 985.8156 990.0189 994.8002 999.6401 1003.8650 1019.2061 1025.8930 1027.0739 1049.6989 1057.9397 1070.6593 1074.6209 1085.3680 1090.2928 1104.8062 1115.9213 1129.4966 1139.4288 1149.9903 1168.3601 1175.6929 1181.1471 1189.9812 1190.9845 1202.6685 1211.9676 1246.8044 1266.7686 1270.3560 1290.2736 1292.1088 1293.1511 1301.0666 1318.8417 1332.2031 1335.2637 1348.0657 1362.7120 1370.5254 1381.2719 1386.4580 1393.6922 1398.8018 1439.4013 1442.2920 1447.4949 1449.7105 1451.5207 1459.0325 1472.0510 1473.7563 1478.4636 1493.8938 1587.7833 1594.7043 1596.5824 1611.3895 2827.5662 2850.0856 2855.3488 2869.2505 2878.8622 2955.5684 2959.4953 3027.9185 3034.8439 3038.0327 3054.7211 3079.9708 3083.1977 3110.2446 3121.8354 3127.1286 3134.6672 3144.9411 3151.1060 3161.4682 3167.7127 3172.3728 3442.9050 3.2931 3.8494 5.0768 5.8062 5.0487 4.3587 4.2684 4.8171 4.2490 2.7817 4.0345 5.5607 4.8683 2.7613 2.9955 2.9375 4.4833 3.6186 3.1301 4.1831 3.5528 2.1225 2.8927 2.8834 6.4743 3.4518 2.8874 4.0475 3.8445 3.0643 2.5182 3.0960 5.4122 3.6868 4.5297 2.1985 1.9412 2.7178 2.0060 3.5008 1.5433 3.2598 1.8069 1.2518 1.6453 2.2875 2.9922 1.2635 2.3255 1.4328 1.3805 1.3780 1.4061 5.2179 3.0287 4.1166 1.3195 2.6822 2.0785 2.1892 2.8491 2.0262 2.6660 1.6232 2.4275 3.0651 1.5341 2.2192 3.6623 2.5200 2.0616 1.1026 1.1355 1.1276 1.0757 2.3607 2.0655 1.3605 1.3280 1.4567 1.2876 1.3328 1.2966 1.2498 1.3124 1.4036 1.2780 1.2945 1.3252 1.4846 1.2733 5.7883 5.2969 2.1184 1.6631 2.1484 1.0826 1.0827 1.1208 1.2060 1.1120 1.0897 2.4287 2.2500 1.0822 7.3316 6.2282 6.3404 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