Gaussian 09 GINC-KIMIK2020 CBGUSER 000086415 EM64L-G09RevD.01 17-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 300.2294999999998 0 1 AuxInfo=1/0/N:23,24,19,21,14,17,20,22,7,6,13,16,8,10,9,12,15,18,11,4,5,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,24.1/rA:50O1NNNNCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s6;s2;s8;s3;s1s3s7;s10;s9;s9;s4s13;s12;s12;s5s16;s14;s15s19;s17;s18s21;s4;s5;s6;s6;s7;s7;s8;s8;s2;s10;s10;s3;s13;s14;s16;s17;s19;s20;s21;s22;s4;s5;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18592.inp" -scrdir="/scratch/" chk=000086415.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 000086415 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 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R49 R50 R51 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 12 12 13 13 14 14 15 16 16 17 17 18 19 19 20 21 21 22 23 23 23 24 24 24 11 6 8 31 10 11 34 15 23 43 18 24 44 7 25 26 11 27 28 9 29 30 13 14 12 32 33 16 17 15 35 19 36 20 18 37 21 38 22 20 39 40 22 41 42 45 46 47 48 49 50 1.2281 1.4577 1.4563 1.0201 1.4434 1.3874 1.0159 1.4105 1.43 1.0149 1.4103 1.4302 1.0151 1.525 1.097 1.0973 1.5185 1.0972 1.0971 1.5014 1.0978 1.0982 1.3948 1.3948 1.5014 1.0966 1.096 1.3947 1.3949 1.3949 1.0868 1.3949 1.0869 1.3949 1.3949 1.0864 1.3947 1.0869 1.395 1.3949 1.0861 1.087 1.3947 1.0862 1.087 1.095 1.0949 1.0946 1.0949 1.0946 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A86 A87 6 6 8 10 10 11 15 15 23 18 18 24 2 2 2 7 7 25 6 6 6 11 11 27 2 2 2 9 9 29 8 8 13 3 3 3 12 12 32 1 1 3 10 10 16 9 9 15 9 9 19 4 4 13 12 12 18 12 12 21 5 5 16 14 14 20 15 15 19 17 17 22 18 18 21 4 4 4 45 45 46 5 5 5 48 48 49 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 8 31 31 11 34 34 23 43 43 24 44 44 7 25 26 25 26 26 11 27 28 27 28 28 9 29 30 29 30 30 13 14 14 12 32 33 32 33 33 3 7 7 16 17 17 15 35 35 19 36 36 13 20 20 18 37 37 21 38 38 16 22 22 20 39 39 19 40 40 22 41 41 21 42 42 45 46 47 46 47 47 48 49 50 49 50 50 110.9085 109.2924 109.6213 122.0653 118.2748 119.6495 122.8924 116.0974 117.4174 122.8918 116.1256 117.4313 110.3568 110.0779 110.3262 109.2416 109.3295 107.4518 112.2966 110.2344 110.1839 107.945 108.1508 107.8919 111.9737 110.2466 110.5579 108.7789 109.0379 106.0532 120.0167 119.9756 120.0077 111.974 109.6656 107.4173 110.4185 110.4652 106.7211 124.9722 123.352 111.6758 120.0175 119.9821 120.0004 119.9969 118.965 121.0368 119.9984 120.7299 119.2716 120.0163 119.9854 119.9984 120.0011 119.0944 120.8997 120.0037 120.6995 119.2967 120.0236 119.9865 119.9899 119.9939 119.9986 120.0075 120.0048 120.744 119.2512 119.9987 120.0026 119.9987 120.0062 120.7312 119.2626 111.5306 109.6501 111.5375 107.5549 109.2563 107.1357 109.6476 111.5299 111.5244 107.1463 107.5682 109.2501 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 31 31 31 6 6 6 31 31 31 11 11 11 34 34 34 10 10 34 34 23 23 43 43 15 15 15 43 43 43 24 24 44 44 18 18 18 44 44 44 2 2 2 25 25 25 26 26 26 6 6 27 27 28 28 2 2 29 29 30 30 8 8 14 14 8 8 13 13 3 3 32 32 33 33 10 10 17 17 10 10 16 16 9 9 35 35 9 9 36 36 4 4 13 13 12 12 37 37 12 12 38 38 5 5 16 16 14 14 39 39 17 17 41 41 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 15 15 15 15 23 23 23 23 23 23 18 18 18 18 24 24 24 24 24 24 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 9 9 9 9 9 9 13 13 13 13 14 14 14 14 12 12 12 12 12 12 16 16 16 16 17 17 17 17 15 15 15 15 19 19 19 19 20 20 20 20 18 18 18 18 21 21 21 21 22 22 22 22 20 20 20 20 22 22 22 22 7 25 26 7 25 26 9 29 30 9 29 30 12 32 33 12 32 33 1 7 1 7 13 20 13 20 45 46 47 45 46 47 16 22 16 22 48 49 50 48 49 50 11 27 28 11 27 28 11 27 28 1 3 1 3 1 3 13 14 13 14 13 14 15 35 15 35 19 36 19 36 16 17 16 17 16 17 18 37 18 37 21 38 21 38 4 20 4 20 20 39 20 39 19 40 19 40 5 22 5 22 22 41 22 41 21 42 21 42 15 40 15 40 18 42 18 42 178.7711 -60.5739 57.8446 57.8012 178.4562 -63.1253 179.6278 58.3744 -58.5696 -59.5966 179.1499 62.2059 89.9948 -32.9415 -148.5569 -88.8229 148.2407 32.6253 0.0094 179.9512 178.8114 -1.2468 -30.1013 149.9151 171.8606 -8.123 -51.3223 -170.3458 71.1474 106.4456 -12.5779 -131.0847 29.8956 -150.0828 -171.941 8.0807 170.3071 -71.1793 51.2724 12.4095 130.9231 -106.6252 -179.403 -59.0016 59.9688 59.4428 179.8443 -61.1854 -57.8837 62.5178 -178.5119 -0.0488 -179.9917 -121.766 58.2911 121.7458 -58.1971 90.0052 -90.0033 -147.8984 32.0931 -32.665 147.3265 179.977 0.3859 -0.0145 -179.6056 -179.9866 0.1184 0.0049 -179.8902 -89.9917 89.9992 32.5172 -147.4919 150.3317 -29.6774 179.9832 -0.7974 -0.0077 179.2117 -179.9869 -0.1106 0.004 179.8803 -179.9707 0.0129 -0.3883 179.5953 0.0064 -179.9708 179.9029 -0.0742 179.982 -0.0525 -0.0016 179.9639 -179.9742 0.0041 0.8207 -179.201 0.0034 179.9596 -179.8747 0.0815 179.9815 0.0154 0.0032 -179.9629 -0.008 -179.974 179.9691 0.0031 -0.007 179.9596 -179.9632 0.0034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 265 300 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 50 50 50 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= 19306 NPrTT= 97602 LenC2= 14215 LenP2D= 42695. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 6.24D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 265 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00080 0.00137 0.00182 0.00276 0.00390 0.00498 0.00923 0.00990 0.01222 0.01277 0.01312 0.01356 0.01399 0.01545 0.01603 0.01645 0.01920 0.01980 0.01998 0.02108 0.02142 0.02145 0.02155 0.02156 0.02157 0.02157 0.02159 0.02164 0.02182 0.02187 0.02217 0.02232 0.02311 0.02390 0.03824 0.04451 0.04602 0.05178 0.05286 0.05537 0.05702 0.06549 0.06612 0.07355 0.07368 0.07597 0.07687 0.09037 0.09217 0.09999 0.10157 0.11969 0.12675 0.12958 0.13386 0.13616 0.15494 0.15843 0.15945 0.15990 0.15995 0.15996 0.15999 0.16000 0.16002 0.16003 0.16010 0.16013 0.16018 0.16065 0.16069 0.16141 0.16233 0.21454 0.21908 0.21952 0.22000 0.22047 0.22168 0.22302 0.22526 0.22872 0.23151 0.23355 0.23486 0.23600 0.23689 0.24695 0.25088 0.25338 0.25524 0.26024 0.26257 0.29848 0.31134 0.32188 0.32561 0.33901 0.33925 0.33974 0.34011 0.34050 0.34065 0.34084 0.34144 0.34235 0.34255 0.34280 0.34292 0.34326 0.34684 0.35159 0.35167 0.35179 0.35206 0.35246 0.35263 0.35293 0.35522 0.37357 0.37607 0.38975 0.40909 0.41003 0.42286 0.42365 0.42526 0.42629 0.43920 0.44342 0.44587 0.44973 0.45081 0.45152 0.45546 0.46310 0.46479 0.46515 0.46541 0.46626 0.46747 0.47500 0.50038 0.87926 RFO step: Lambda=-1.51028005D-08. 1 2 3 0.00360803 0.00000479 0.00000000 0.00000198 0.00000007 0.00000007 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 R49 R50 R51 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 A86 A87 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 2.40198 2.78859 2.79563 1.94598 2.78823 2.61945 1.93043 2.64161 2.75605 1.92293 2.63765 2.75856 1.92319 2.91177 2.08846 2.11525 2.89673 2.09553 2.09321 2.88430 2.09778 2.11533 2.67405 2.67660 2.88288 2.09024 2.09242 2.67499 2.67340 2.69409 2.07134 2.67356 2.06697 2.69866 2.69043 2.06971 2.67786 2.07147 2.70350 2.65920 2.07229 2.07493 2.65498 2.07152 2.07452 2.09770 2.08401 2.09739 2.08365 2.09652 2.09628 2.00420 1.96329 1.94026 2.14354 2.05941 2.07976 2.16227 2.05274 2.06817 2.16047 2.05428 2.06739 1.92474 1.89972 1.97966 1.88513 1.91206 1.85918 1.95450 1.93345 1.87562 1.93626 1.89196 1.86845 1.95547 1.86573 1.97353 1.91201 1.90317 1.84999 2.08680 2.10246 2.09367 1.97385 1.83567 1.91416 1.94105 1.91509 1.88057 2.13529 2.13665 2.01100 2.08770 2.09924 2.09613 2.11063 2.07932 2.09324 2.08262 2.07859 2.12198 2.12369 2.09056 2.06892 2.10758 2.07471 2.10083 2.08429 2.09736 2.10153 2.12437 2.08900 2.06981 2.11367 2.08981 2.07969 2.09680 2.08738 2.09900 2.10919 2.09175 2.08225 2.09936 2.08660 2.09722 1.95538 1.90769 1.95478 1.88157 1.87982 1.88173 1.90726 1.95561 1.95238 1.88378 1.88220 1.87993 -3.02496 -0.95987 1.10633 1.01586 3.08095 -1.13603 3.07646 0.98173 -1.04744 -0.95289 -3.04762 1.20640 2.13293 0.01148 -2.00649 -0.97499 -3.09645 1.16877 -0.02575 3.09243 3.08180 -0.08320 0.00651 -3.14055 -3.13842 -0.00230 -1.06657 3.13224 1.04803 2.07840 -0.00599 -2.09019 -0.02094 3.11750 -3.11255 0.02590 -3.13025 -1.04325 1.06994 -0.03899 2.04801 -2.12199 2.98145 -1.13002 0.90555 0.90744 3.07916 -1.16846 -1.11097 1.06075 3.09631 -0.64263 2.52240 -2.81278 0.35224 1.42359 -1.69456 2.50789 -0.65783 -1.70779 1.40968 0.30966 -2.85605 3.10519 -0.03520 -0.01241 3.13039 -3.11178 0.03319 0.00560 -3.13261 -1.01219 2.14498 1.04879 -2.07723 3.12775 0.00173 -3.12318 0.00677 0.00286 3.13282 3.12449 -0.01368 -0.00145 -3.13962 -3.13640 0.01059 0.00397 -3.13222 0.00282 3.14049 3.14094 -0.00457 -3.13843 0.00005 -0.00214 3.13635 3.13472 -0.00376 0.00493 -3.13354 0.00104 -3.14150 3.13920 -0.00334 -3.13521 0.00431 0.00333 -3.14033 -0.00453 3.14019 3.14097 0.00250 -0.00202 -3.14153 3.14052 0.00101 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 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0.00001 -0.00001 0.00000 -0.00011 -0.00009 -0.00007 0.00004 0.00006 0.00007 -0.00003 -0.00009 -0.00007 -0.00014 -0.00020 -0.00018 -0.00028 -0.00027 -0.00027 -0.00040 -0.00039 -0.00039 -0.00005 0.00008 0.00007 0.00020 -0.00013 -0.00016 0.00019 0.00016 0.00003 -0.00001 0.00004 -0.00029 -0.00033 -0.00029 -0.00009 -0.00003 -0.00017 -0.00012 0.00014 0.00013 0.00014 0.00022 0.00021 0.00022 -0.00007 -0.00009 -0.00010 -0.00012 -0.00013 -0.00014 -0.00011 -0.00013 -0.00014 -0.00011 -0.00024 -0.00010 -0.00023 -0.00006 -0.00019 -0.00040 -0.00042 -0.00039 -0.00042 -0.00033 -0.00036 0.00004 0.00004 0.00006 0.00006 -0.00004 -0.00005 -0.00007 -0.00007 0.00059 0.00061 0.00060 0.00062 0.00057 0.00059 0.00006 0.00011 0.00004 0.00009 -0.00007 -0.00004 -0.00005 -0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00004 0.00001 0.00005 -0.00005 -0.00001 -0.00007 -0.00003 0.00004 -0.00002 -0.00001 -0.00007 0.00005 0.00000 0.00002 -0.00003 -0.00004 -0.00003 0.00002 0.00002 0.00007 0.00003 0.00003 -0.00001 -0.00003 -0.00004 0.00002 0.00002 0.00000 -0.00003 0.00002 0.00000 -0.00011 0.00004 -0.00001 -0.00001 0.00004 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00004 -0.00001 0.00001 -0.00002 -0.00003 0.00001 0.00000 -0.00004 0.00005 0.00004 0.00003 0.00000 -0.00002 0.00002 0.00003 0.00001 -0.00004 0.00000 -0.00002 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00006 0.00006 0.00003 -0.00003 0.00009 -0.00006 0.00003 0.00001 -0.00003 0.00004 0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00003 -0.00007 -0.00001 0.00006 0.00003 -0.00001 0.00001 0.00004 0.00001 -0.00009 -0.00001 0.00006 0.00000 0.00002 -0.00002 0.00000 0.00019 -0.00001 0.00005 -0.00008 -0.00011 -0.00004 0.00001 -0.00003 0.00003 0.00014 -0.00012 -0.00002 0.00000 0.00007 -0.00008 -0.00001 -0.00008 0.00009 -0.00002 0.00002 0.00000 -0.00002 0.00010 -0.00009 0.00003 -0.00001 -0.00002 -0.00002 -0.00002 0.00004 0.00001 0.00002 -0.00003 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00002 -0.00004 0.00000 0.00004 0.00001 -0.00003 -0.00003 0.00008 0.00001 -0.00004 -0.00001 -0.00006 0.00003 -0.00002 0.00004 0.00001 -0.00065 -0.00062 -0.00067 -0.00069 -0.00066 -0.00070 0.00033 0.00032 0.00037 0.00039 0.00038 0.00043 -0.00040 -0.00041 -0.00038 -0.00040 -0.00040 -0.00037 0.00006 0.00017 0.00006 0.00017 -0.00090 -0.00086 0.00051 0.00054 0.00066 0.00057 0.00066 -0.00076 -0.00085 -0.00076 0.00000 0.00001 -0.00046 -0.00046 0.00022 0.00016 0.00015 0.00069 0.00063 0.00062 0.00024 0.00022 0.00026 0.00022 0.00019 0.00024 0.00025 0.00022 0.00027 -0.00056 -0.00067 -0.00051 -0.00062 -0.00053 -0.00064 0.00010 0.00007 0.00012 0.00009 0.00014 0.00012 0.00000 0.00002 0.00003 0.00005 -0.00002 -0.00012 -0.00005 -0.00014 0.00328 0.00355 0.00334 0.00360 0.00317 0.00343 0.00035 0.00031 0.00008 0.00005 -0.00035 -0.00037 -0.00009 -0.00011 0.00008 0.00005 0.00006 0.00002 0.00000 0.00005 0.00009 0.00015 -0.00013 -0.00013 -0.00010 -0.00009 -0.00005 -0.00006 -0.00001 -0.00002 0.00006 -0.00004 0.00008 -0.00002 0.00002 0.00007 0.00003 0.00008 0.00008 0.00007 0.00002 0.00002 -0.00003 -0.00008 0.00007 0.00002 2.40197 2.78856 2.79564 1.94598 2.78812 2.61949 1.93042 2.64161 2.75609 1.92293 2.63765 2.75856 1.92320 2.91179 2.08847 2.11529 2.89672 2.09554 2.09320 2.88427 2.09780 2.11532 2.67401 2.67665 2.88291 2.09027 2.09242 2.67497 2.67341 2.69412 2.07135 2.67352 2.06697 2.69864 2.69046 2.06970 2.67784 2.07147 2.70350 2.65922 2.07229 2.07493 2.65498 2.07152 2.07452 2.09770 2.08400 2.09739 2.08365 2.09652 2.09629 2.00414 1.96335 1.94028 2.14351 2.05949 2.07970 2.16230 2.05274 2.06814 2.16051 2.05428 2.06737 1.92477 1.89972 1.97965 1.88514 1.91206 1.85915 1.95443 1.93344 1.87568 1.93629 1.89195 1.86846 1.95551 1.86573 1.97344 1.91200 1.90324 1.84999 2.08682 2.10244 2.09367 1.97404 1.83565 1.91421 1.94097 1.91498 1.88054 2.13530 2.13662 2.01102 2.08784 2.09913 2.09611 2.11063 2.07939 2.09316 2.08261 2.07850 2.12207 2.12367 2.09057 2.06893 2.10757 2.07481 2.10075 2.08432 2.09735 2.10150 2.12435 2.08898 2.06985 2.11368 2.08983 2.07967 2.09679 2.08740 2.09900 2.10919 2.09173 2.08226 2.09932 2.08660 2.09726 1.95539 1.90767 1.95475 1.88165 1.87983 1.88169 1.90725 1.95555 1.95241 1.88376 1.88225 1.87994 -3.02561 -0.96049 1.10567 1.01518 3.08029 -1.13674 3.07679 0.98205 -1.04707 -0.95250 -3.04724 1.20682 2.13253 0.01108 -2.00687 -0.97539 -3.09684 1.16840 -0.02569 3.09260 3.08186 -0.08303 0.00561 -3.14141 -3.13792 -0.00175 -1.06591 3.13281 1.04869 2.07764 -0.00683 -2.09095 -0.02094 3.11751 -3.11301 0.02544 -3.13003 -1.04309 1.07009 -0.03830 2.04864 -2.12137 2.98169 -1.12980 0.90581 0.90766 3.07935 -1.16822 -1.11072 1.06097 3.09658 -0.64319 2.52173 -2.81329 0.35163 1.42306 -1.69521 2.50798 -0.65776 -1.70767 1.40978 0.30980 -2.85594 3.10519 -0.03517 -0.01238 3.13044 -3.11181 0.03308 0.00555 -3.13276 -1.00891 2.14853 1.05212 -2.07363 3.13091 0.00516 -3.12283 0.00708 0.00294 3.13286 3.12414 -0.01405 -0.00153 -3.13972 -3.13632 0.01064 0.00403 -3.13220 0.00282 3.14054 3.14104 -0.00443 -3.13856 -0.00007 -0.00223 3.13626 3.13467 -0.00382 0.00492 -3.13356 0.00110 -3.14154 3.13929 -0.00336 -3.13519 0.00438 0.00336 -3.14025 -0.00445 3.14026 3.14099 0.00252 -0.00205 3.14158 3.14059 0.00103 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000005 0.017859 0.003607 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -6.783756e-08 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 R49 R50 R51 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 12 12 13 13 14 14 15 16 16 17 17 18 19 19 20 21 21 22 23 23 23 24 24 24 11 6 8 31 10 11 34 15 23 43 18 24 44 7 25 26 11 27 28 9 29 30 13 14 12 32 33 16 17 15 35 19 36 20 18 37 21 38 22 20 39 40 22 41 42 45 46 47 48 49 50 1.2711 1.4757 1.4794 1.0298 1.4755 1.3862 1.0215 1.3979 1.4584 1.0176 1.3958 1.4598 1.0177 1.5408 1.1052 1.1193 1.5329 1.1089 1.1077 1.5263 1.1101 1.1194 1.415 1.4164 1.5256 1.1061 1.1073 1.4155 1.4147 1.4257 1.0961 1.4148 1.0938 1.4281 1.4237 1.0952 1.4171 1.0962 1.4306 1.4072 1.0966 1.098 1.405 1.0962 1.0978 1.1101 1.1028 1.1099 1.1026 1.1094 1.1093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A86 A87 6 6 8 10 10 11 15 15 23 18 18 24 2 2 2 7 7 25 6 6 6 11 11 27 2 2 2 9 9 29 8 8 13 3 3 3 12 12 32 1 1 3 10 10 16 9 9 15 9 9 19 4 4 13 12 12 18 12 12 21 5 5 16 14 14 20 15 15 19 17 17 22 18 18 21 4 4 4 45 45 46 5 5 5 48 48 49 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 8 31 31 11 34 34 23 43 43 24 44 44 7 25 26 25 26 26 11 27 28 27 28 28 9 29 30 29 30 30 13 14 14 12 32 33 32 33 33 3 7 7 16 17 17 15 35 35 19 36 36 13 20 20 18 37 37 21 38 38 16 22 22 20 39 39 19 40 40 22 41 41 21 42 42 45 46 47 46 47 47 48 49 50 49 50 50 114.8325 112.4882 111.1686 122.8158 117.9952 119.1614 123.8892 117.6131 118.4975 123.786 117.7014 118.4527 110.2796 108.8457 113.426 108.0103 109.5528 106.5229 111.9846 110.7785 107.465 110.9397 108.4015 107.0541 112.0404 106.8983 113.0752 109.5501 109.0438 105.9966 119.5651 120.4622 119.9583 113.0935 105.1759 109.6732 111.2139 109.7264 107.749 122.3432 122.421 115.2216 119.6166 120.2779 120.0995 120.9302 119.1363 119.9335 119.3251 119.0942 121.5804 121.6786 119.78 118.5406 120.7556 118.8721 120.3689 119.4213 120.1699 120.4086 121.7175 119.6907 118.5915 121.1046 119.7374 119.1577 120.1375 119.5983 120.2639 120.8475 119.8485 119.304 120.2843 119.5535 120.1621 112.0352 109.3029 112.0009 107.8061 107.7055 107.8152 109.2779 112.0482 111.8629 107.9328 107.8424 107.7121 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 31 31 31 6 6 6 31 31 31 11 11 11 34 34 34 10 10 34 34 23 23 43 43 15 15 15 43 43 43 24 24 44 44 18 18 18 44 44 44 2 2 2 25 25 25 26 26 26 6 6 27 27 28 28 2 2 29 29 30 30 8 8 14 14 8 8 13 13 3 3 32 32 33 33 10 10 17 17 10 10 16 16 9 9 35 35 9 9 36 36 4 4 13 13 12 12 37 37 12 12 38 38 5 5 16 16 14 14 39 39 17 17 41 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 15 15 15 15 23 23 23 23 23 23 18 18 18 18 24 24 24 24 24 24 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 9 9 9 9 9 9 13 13 13 13 14 14 14 14 12 12 12 12 12 12 16 16 16 16 17 17 17 17 15 15 15 15 19 19 19 19 20 20 20 20 18 18 18 18 21 21 21 21 22 22 22 22 20 20 20 20 22 22 22 7 25 26 7 25 26 9 29 30 9 29 30 12 32 33 12 32 33 1 7 1 7 13 20 13 20 45 46 47 45 46 47 16 22 16 22 48 49 50 48 49 50 11 27 28 11 27 28 11 27 28 1 3 1 3 1 3 13 14 13 14 13 14 15 35 15 35 19 36 19 36 16 17 16 17 16 17 18 37 18 37 21 38 21 38 4 20 4 20 20 39 20 39 19 40 19 40 5 22 5 22 22 41 22 41 21 42 21 42 15 40 15 40 18 42 18 -173.3173 -54.9963 63.3883 58.2045 176.5255 -65.0899 176.2682 56.2487 -60.0139 -54.5964 -174.6158 69.1215 122.2081 0.6579 -114.9633 -55.8631 -177.4133 66.9655 -1.4754 177.1832 176.5743 -4.7671 0.373 -179.9402 -179.8183 -0.1315 -61.1097 179.464 60.0478 119.0833 -0.3431 -119.7592 -1.2 178.6196 -178.336 1.4837 -179.35 -59.7736 61.303 -2.2342 117.3422 -121.5812 170.8245 -64.7451 51.8841 51.9925 176.4229 -66.9479 -63.6542 60.7762 177.4055 -36.82 144.5227 -161.1606 20.182 81.566 -97.0914 143.6913 -37.6906 -97.8492 80.769 17.7421 -163.6398 177.9143 -2.0167 -0.7109 179.3582 -178.2921 1.9017 0.3206 -179.4856 -57.9942 122.8983 60.091 -119.0165 179.2067 0.0992 -178.9453 0.388 0.1639 179.4972 179.0204 -0.7837 -0.0829 -179.8869 -179.7028 0.6067 0.2277 -179.4629 0.1617 179.9368 179.9629 -0.262 -179.819 0.0031 -0.1224 179.6996 179.606 -0.2156 0.2827 -179.5389 0.0596 -179.9949 179.8632 -0.1914 -179.6344 0.2471 0.1909 -179.9276 -0.2593 179.9199 179.9643 0.1435 -0.1155 180.0038 179.9388 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 300.2294999999998 AuxInfo=1/0/N:23,24,19,21,14,17,20,22,7,6,13,16,8,10,9,12,15,18,11,4,5,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,24.1/rA:50O1NNNNCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s6;s2;s8;s3;s1s3s7;s10;s9;s9;s4s13;s12;s12;s5s16;s14;s15s19;s17;s18s21;s4;s5;s6;s6;s7;s7;s8;s8;s2;s10;s10;s3;s13;s14;s16;s17;s19;s20;s21;s22;s4;s5;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.242399 0.000000 2.320787 4.854122 0.000000 9.547423 5.585523 10.041279 0.000000 5.183351 8.532501 5.577767 12.619127 0.000000 2.798913 1.457677 3.755126 6.885838 7.296896 0.000000 2.421695 2.448885 2.405606 7.770050 6.792438 1.525004 0.000000 5.079498 1.456301 6.115125 4.938348 9.238917 2.400167 3.751486 0.000000 6.509592 2.451837 7.305776 3.705262 10.569190 3.745385 4.900394 1.501449 0.000000 2.865767 6.210663 1.443414 11.413403 4.938264 4.999996 3.782652 7.396489 8.656713 0.000000 1.228072 3.805845 1.387356 9.143483 5.640961 2.527600 1.518526 4.927224 6.227132 2.476777 0.000000 3.518188 6.888135 2.441180 11.742004 3.705215 5.684221 4.548984 8.024793 9.288101 1.501372 3.292050 0.000000 7.283258 3.288310 7.978605 2.429705 10.827730 4.569962 5.619078 2.509002 1.394798 9.336652 6.959896 9.792534 0.000000 7.285858 3.287754 7.994988 4.200205 11.689363 4.564606 5.627847 2.508484 1.394800 9.353195 6.969093 10.146304 2.415957 0.000000 8.627261 4.518188 9.191981 1.410485 12.153619 5.878032 6.840795 3.791392 2.415870 10.580971 8.240045 11.054566 1.394852 2.789720 0.000000 3.425597 7.073526 3.279184 11.792745 2.429724 5.781073 4.947110 8.026368 9.368251 2.508899 3.629844 1.394745 9.826542 10.326498 11.146110 0.000000 4.782986 7.686821 3.278878 12.236523 4.200010 6.631538 5.369261 8.908396 10.064026 2.508560 4.342158 1.394872 10.455276 10.936675 11.647922 2.415883 0.000000 4.646594 8.016414 4.509866 12.333605 1.410339 6.796863 6.032410 8.911147 10.211436 3.791380 4.850840 2.415932 10.518786 11.268873 11.821008 1.394916 2.789671 0.000000 8.629481 4.517789 9.206176 3.705142 12.927225 5.873891 6.847981 3.791120 2.415943 10.595549 8.247809 11.369122 2.789784 1.394914 2.416028 11.589296 12.081867 12.493177 0.000000 9.227119 5.021173 9.748808 2.429335 13.139475 6.431142 7.379437 4.291030 2.789581 11.158050 8.814222 11.784897 2.415943 2.415941 1.394861 11.962856 12.409760 12.745674 1.394860 0.000000 5.721259 8.562422 4.509549 12.758617 3.704963 7.533499 6.383139 9.713163 10.853291 3.791040 5.404506 2.415927 11.108428 11.830527 12.295323 2.789703 1.394749 2.416009 12.951398 13.166031 0.000000 5.664771 8.712178 5.012907 12.805209 2.429319 7.606778 6.672643 9.714390 10.921876 4.290959 5.616613 2.789587 11.138316 11.985350 12.377585 2.415993 2.415723 1.394974 13.145012 13.325459 1.394705 0.000000 9.359486 5.697502 9.725343 1.430031 11.927646 6.873441 7.606077 5.275681 4.325183 11.054953 8.915643 11.217642 2.951879 5.119880 2.495039 11.243581 11.601808 11.651780 4.870846 3.705509 11.997872 12.021993 0.000000 4.717400 7.932238 5.691005 11.930473 1.430224 6.688835 6.475119 8.449255 9.810259 5.274449 5.402759 4.324500 10.087199 10.945461 11.438018 2.951133 5.119662 2.495073 12.201698 12.425454 4.871194 3.706256 11.318877 0.000000 2.739806 2.103808 4.045044 7.497620 7.631453 1.096958 2.152102 2.660111 4.053323 5.152059 2.762545 6.004754 5.095740 4.643749 6.375023 6.063739 7.083077 7.182833 6.019895 6.765834 8.061869 8.105858 7.644481 6.946427 0.000000 2.720173 2.107178 4.038463 6.903366 6.625787 1.097327 2.153503 2.642410 4.047100 5.141865 2.751786 5.568336 4.654560 5.080094 6.031693 5.420933 6.546455 6.294056 6.365877 6.768333 7.285941 7.173848 6.760396 5.898974 1.769023 0.000000 3.111096 2.700723 2.636132 7.439326 6.675986 2.164905 1.097174 4.050803 5.029755 4.018310 2.129874 4.508151 5.495745 5.885380 6.667146 4.952722 5.097200 5.864559 6.991777 7.334229 5.987041 6.328463 7.099769 6.472189 3.065854 2.508101 0.000000 3.113362 2.707488 2.638587 8.007828 7.664688 2.164203 1.097090 4.067776 5.044475 4.020726 2.132483 5.028439 5.885615 5.523135 6.992580 5.638215 5.765133 6.800400 6.690297 7.345422 6.905917 7.361728 7.960633 7.427931 2.497068 3.066343 1.773979 0.000000 5.058371 2.105372 6.321033 5.736445 9.507537 2.645177 4.066669 1.097831 2.126226 7.523126 5.070054 8.273376 3.343876 2.631296 4.499510 8.243989 9.269906 9.217319 3.998560 4.759056 10.145277 10.121271 6.225476 8.650906 2.430226 2.977492 4.613153 4.281694 0.000000 5.053201 2.109479 6.307143 4.942510 8.732221 2.651581 4.059728 1.098150 2.129777 7.508441 5.060782 7.957748 2.639262 3.344384 4.005605 7.786025 8.858429 8.547669 4.501666 4.763824 9.534818 9.391897 5.108685 7.852464 3.014783 2.417173 4.253058 4.622114 1.754401 0.000000 4.620483 1.020091 4.939525 5.141691 8.436074 2.036653 2.628823 2.039387 2.660927 6.326459 4.042825 6.845128 3.070821 3.664850 4.258148 7.061792 7.494907 7.886614 4.704566 4.948006 8.276672 8.456639 5.044986 7.920552 2.947237 2.413414 2.443217 2.985261 2.951322 2.414747 0.000000 2.583154 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6.408477 6.648187 5.444593 10.335235 10.922241 11.673651 4.032921 6.206272 3.406395 12.181481 12.531291 5.817985 4.540858 11.754039 1.102621 7.409622 6.077539 7.136794 8.350849 8.841586 7.897374 8.206644 6.411576 7.426738 6.693050 9.729954 10.803743 3.724144 7.293096 12.997397 13.566873 6.704036 4.632934 13.262876 2.313585 10.927900 12.602782 11.480281 0.000000 5.202670 7.419583 5.291130 12.101417 2.139541 6.138189 6.225607 7.907571 9.351840 5.073576 5.365575 4.320436 9.949723 10.263557 11.343923 2.973785 5.290631 2.870089 11.604742 12.100895 5.229964 4.203357 11.699117 1.109431 6.270487 5.247991 6.320315 7.258800 7.988090 7.372595 7.610637 4.871231 6.116828 5.727465 9.441948 10.017755 2.451985 6.317227 12.366401 13.175673 6.230708 4.649596 13.092026 2.877158 10.989055 12.631649 11.337046 1.788830 0.000000 5.258283 6.542145 4.900151 11.034107 2.137171 5.447317 5.529050 7.096170 8.423277 5.088286 5.030080 4.331156 8.965144 9.327237 10.301086 2.975837 5.308417 2.876825 10.601405 11.047441 5.249935 4.218982 10.666215 1.109304 5.879215 4.468455 5.354701 6.626232 7.414191 6.511612 6.519768 5.203173 6.138146 5.045873 8.483167 9.147056 2.445628 6.337586 11.366953 12.089731 6.253427 4.665580 11.995650 2.895564 9.866717 11.585005 10.450316 1.787699 1.791713 0.000000 0.4654916 0.0585139 0.0539768 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= 272 273 273 274 274 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 19306 NPrTT= 97602 LenC2= 13772 LenP2D= 41632. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 6.41D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 272 272 273 273 273 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1031.97909997151 -1032.04076503878 -0.061665067265 -1032.29787020963 -0.257105170855 -1031.27396230943 1.023907900209 -1032.35462068551 -1.080658376087 -1032.45392569924 -0.099305013726 -1032.45526061683 -0.001334917592 -1032.45558687514 -0.000326258308 -1032.45564556943 -0.000058694290 -1032.45586131209 -0.000215742662 -1032.45586001199 0.000001300098 -1032.45586213191 -0.000002119920 -1032.45586216556 -0.000000033646 -1032.45586224163 -0.000000076075 -1032.45586224784 -0.000000006203 -1032.45586224803 -0.000000000194 -1032.45586224808 -0.000000000054 -1032.45586225 17 1.028729485689e+03 -6.092685283969e+03 2.187261298473e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854709. IVT= 277946 IEndB= 277946 NGot= 939524096 MDV= 24246120 LenX= 24246120 LenY= 24160415 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.15037455e-01 -1.35297357e+00 1.11546298e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.020098725 -0.001482390 -0.051470222 0.000162151 0.012673729 0.006102015 0.011643983 0.003762150 -0.007607110 0.015754184 0.017458786 -0.006524976 -0.015471833 -0.000804022 0.021129446 -0.007913340 0.003446188 0.005198608 0.002058541 0.000882722 -0.003703088 0.010313085 -0.001759991 -0.005809813 -0.008648819 0.001559107 -0.004001445 -0.011334798 0.007862507 0.000772243 0.015040798 0.001436954 0.052266551 -0.001135625 0.005892053 -0.002566001 -0.013394757 -0.000754638 -0.002216515 0.000759433 0.014509791 -0.002791248 0.008409590 -0.032348744 0.010424937 0.008169965 0.010544396 -0.005707097 -0.000487531 0.004228760 0.014225135 -0.002406534 -0.017846780 -0.030567436 0.006268528 0.003268601 0.000269220 0.015064986 0.011336924 0.001059169 -0.004770628 -0.004770323 0.004485225 -0.010970945 -0.008334838 0.014507338 -0.003660520 -0.010504660 0.001227716 0.004075924 0.000182675 -0.012105499 0.000983585 0.003036156 -0.003554895 -0.008049044 -0.007348783 -0.009248230 0.002168618 -0.004954356 0.006384901 0.005403363 0.003510418 0.003907450 -0.003297797 0.006179150 -0.001355117 -0.002692055 -0.011478729 -0.009301047 0.003354711 -0.004459753 0.009955724 0.002931961 0.001018879 -0.005610341 -0.004063834 0.003924447 0.004480121 0.002950092 -0.001289357 0.002618824 -0.002421424 -0.005953406 -0.000893571 -0.004203046 0.004512699 -0.001913915 0.002988170 0.001283735 -0.004415638 0.001002822 0.005208298 0.004967657 0.004488719 0.004870687 0.000715809 0.006070236 -0.002681799 0.003246083 -0.002936945 -0.002556690 0.005470676 -0.003040366 -0.006453550 -0.001335769 0.003245567 0.000986291 0.001957091 -0.001392275 -0.003280135 0.001624750 -0.008947269 0.001651698 0.006835699 0.002818843 -0.004825076 0.001555724 -0.007365753 -0.004669394 -0.003921054 -0.001788341 -0.003712497 -0.004184936 0.003545160 0.006346918 -0.005359307 0.010819189 0.000695192 0.000776162 0.052266551 0.009841170 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1032.48335059497 -1032.48341544979 -0.000064854818 -1032.48363374462 -0.000218294833 -1032.48362752333 0.000006221288 -1032.48363477715 -0.000007253823 -1032.48363487592 -0.000000098768 -1032.48363494585 -0.000000069926 -1032.48363495270 -0.000000006848 -1032.48363495291 -0.000000000215 -1032.48363495292 -0.000000000014 -1032.48363495295 -0.000000000027 -1032.48363495 11 1.027190597508e+03 -6.007632867547e+03 2.145621043906e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854709. IVT= 277946 IEndB= 277946 NGot= 939524096 MDV= 24246120 LenX= 24246120 LenY= 24160415 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.722663 -14.021235 -14.011645 -14.006325 -13.973372 -9.992826 -9.943377 -9.936474 -9.929447 -9.928160 -9.927497 -9.914078 -9.913326 -9.907221 -9.902265 -9.899205 -9.897947 -9.895492 -9.889950 -9.889488 -9.888446 -9.886926 -9.884293 -9.874019 -0.935524 -0.852346 -0.846758 -0.836697 -0.816891 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0.74496 0.55605 0.88110 0.91226 0.83370 0.13111 0.21753 0.23991 1.17443 0.81405 0.76827 0.30501 0.90800 0.84037 0.81436 -0.11398 -0.06170 0.08682 1.17442 0.81412 0.75570 0.51241 0.89914 0.89021 0.81202 0.00423 0.11578 0.21713 1.17432 0.81416 0.74371 0.54532 0.90817 0.88273 0.84143 0.18682 0.12248 0.21913 1.17442 0.81414 0.75628 0.51166 0.89254 0.89931 0.81049 0.15535 -0.02577 0.20257 1.17432 0.81415 0.74470 0.54624 0.87730 0.91489 0.83872 0.13711 0.17659 0.21314 1.17425 0.81445 0.73211 0.69301 0.94672 0.83793 0.90156 0.21954 0.13674 0.18016 1.17425 0.81445 0.73224 0.69484 0.84892 0.94280 0.89525 0.13474 0.22131 0.17745 0.51153 0.23518 0.51283 0.30657 0.51341 0.28950 0.50443 0.23997 0.51224 0.26033 0.51418 0.29547 0.50585 0.24693 0.50280 0.23590 0.51428 0.26175 0.49620 0.20777 0.51717 0.24558 0.51275 0.21736 0.51544 0.22896 0.51625 0.25224 0.51705 0.26719 0.51569 0.27323 0.51676 0.26455 0.51543 0.27036 0.49935 0.20730 0.49918 0.20596 0.51105 0.26260 0.51279 0.26745 0.51087 0.26039 0.51268 0.26736 0.51034 0.25431 0.51101 0.26084 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 47 48 49 50 O N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.278769 -0.299973 -0.376474 -0.425130 -0.427491 -0.354505 -0.545908 -0.490577 0.467135 -0.540483 0.259494 0.544929 -0.596223 -0.431580 0.460763 -0.523641 -0.505077 0.464376 -0.195171 -0.438263 -0.190983 -0.437154 -0.636474 -0.636239 0.253289 0.180595 0.197088 0.255608 0.227426 0.190347 0.247220 0.261305 0.223972 0.296032 0.237251 0.269889 0.255603 0.231508 0.215766 0.211084 0.218684 0.214214 0.293352 0.294863 0.226354 0.219760 0.228740 0.219963 0.235356 0.228152 0.00000 1.48210026e-01 -2.19641039e+00 8.29200241e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3767 -5.5827 2.1076 5.9792 -112.1312 -129.9832 -146.6699 -3.5126 -4.5506 15.3685 17.4636 -0.3884 -17.0751 -3.5126 -4.5506 15.3685 210.0204 -66.6422 -9.9819 -10.2052 -213.9623 44.9093 5.6575 -7.5453 -1.4380 -16.4069 -19008.4084 -2354.4172 -782.7161 71.5613 98.9530 660.1650 -128.9957 51.8910 -215.9089 -3353.2093 -3936.2001 -551.7256 198.1238 7.5125 232.9243 0 -1032.483635 3.584E-9 9.402E-6 12.9837424,-0.2887942,-12.6949482,-2.6115314,-3.3832264,11.4260772 C01 [X(C19H26N4O1)] 0.14821 -2.1964104 0.8292002 @ 0.000003445 -0.000001176 -0.000013309 -0.000014412 0.000008533 0.000012483 -0.000023884 0.000010035 -0.000000576 0.000001824 0.000016728 -0.000003288 0.000000668 0.000010684 0.000006929 -0.000001383 -0.000006901 -0.000006139 0.000000904 0.000005096 0.000002580 0.000026947 -0.000015801 -0.000011487 -0.000001075 -0.000023181 -0.000016911 0.000014079 -0.000004366 0.000005112 0.000007368 0.000001651 0.000006080 0.000010279 -0.000018128 -0.000019853 -0.000032419 0.000017918 -0.000004111 0.000031825 0.000018202 0.000026310 0.000018712 0.000007102 0.000012297 0.000005025 0.000022650 0.000010613 -0.000011829 -0.000001852 0.000002270 -0.000012726 -0.000003130 0.000001134 -0.000026103 0.000006975 -0.000013443 0.000005414 -0.000017122 -0.000007313 0.000004404 0.000012846 -0.000002415 -0.000001175 -0.000003472 -0.000001041 -0.000008839 -0.000025759 0.000001770 0.000004638 -0.000007820 0.000002699 0.000000740 -0.000000546 -0.000001144 -0.000001470 -0.000002630 -0.000002723 0.000001645 0.000001424 0.000000587 -0.000004334 -0.000001726 -0.000005853 -0.000000492 -0.000000006 -0.000000673 -0.000006201 0.000004334 0.000003723 0.000000674 0.000000467 0.000001096 0.000000606 0.000004472 -0.000002041 -0.000001839 -0.000003972 0.000005611 0.000007772 0.000006040 -0.000002243 0.000007023 -0.000007220 0.000001267 -0.000007007 -0.000004049 -0.000012698 -0.000002417 -0.000009009 0.000002654 0.000001293 0.000003880 -0.000001626 0.000003918 -0.000000668 -0.000001442 -0.000001549 0.000000694 0.000001043 0.000000775 0.000003044 0.000001594 0.000001493 0.000001502 0.000003445 -0.000001166 -0.000005910 0.000003841 0.000001758 -0.000003818 0.000005758 0.000000464 0.000002825 0.000002531 0.000002744 0.000003667 -0.000001456 -0.000000459 -0.000001564 0.000001801 -0.000004562 -0.000000408 0.000001408 0.000000453 0.000000232 0.000002506 -0.000001549 -0.000000768 0.000002643 300.2294999999998 AuxInfo=1/0/N:23,24,19,21,14,17,20,22,7,6,13,16,8,10,9,12,15,18,11,4,5,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,24.1/rA:50O1NNNNCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s6;s2;s8;s3;s1s3s7;s10;s9;s9;s4s13;s12;s12;s5s16;s14;s15s19;s17;s18s21;s4;s5;s6;s6;s7;s7;s8;s8;s2;s10;s10;s3;s13;s14;s16;s17;s19;s20;s21;s22;s4;s5;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000086415 EM64L-G09RevD.01 17-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C19H26N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 300.2294999999998 0 1 AuxInfo=1/0/N:23,24,19,21,14,17,20,22,7,6,13,16,8,10,9,12,15,18,11,4,5,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,24.1/rA:50O1NNNNCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s6;s2;s8;s3;s1s3s7;s10;s9;s9;s4s13;s12;s12;s5s16;s14;s15s19;s17;s18s21;s4;s5;s6;s6;s7;s7;s8;s8;s2;s10;s10;s3;s13;s14;s16;s17;s19;s20;s21;s22;s4;s5;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19793.inp" -scrdir="/scratch/" chk=000086415-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 000086415 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 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000143 0.000032 0.083919 0.024487 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.185000e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1802.3376111762 292 680 292 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 50 50 50 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 0 0 0 0 300.2294999999998 AuxInfo=1/0/N:23,24,19,21,14,17,20,22,7,6,13,16,8,10,9,12,15,18,11,4,5,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,24.1/rA:50O1NNNNCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s6;s2;s8;s3;s1s3s7;s10;s9;s9;s4s13;s12;s12;s5s16;s14;s15s19;s17;s18s21;s4;s5;s6;s6;s7;s7;s8;s8;s2;s10;s10;s3;s13;s14;s16;s17;s19;s20;s21;s22;s4;s5;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.303772 0.000000 2.328569 4.900800 0.000000 10.238621 6.135495 10.962470 0.000000 6.141845 8.266859 5.366915 13.105155 0.000000 2.920429 1.475659 3.718091 7.416979 7.058980 0.000000 2.460604 2.475469 2.466170 8.591102 6.773608 1.540844 0.000000 5.232801 1.479382 6.182019 5.007430 8.999281 2.489933 3.829933 0.000000 6.608586 2.492561 7.393295 3.756548 10.346503 3.836052 4.956666 1.526309 0.000000 2.870742 6.277692 1.475469 12.339830 5.005082 4.993955 3.867220 7.483702 8.763309 0.000000 1.271071 3.836373 1.386153 9.935162 5.932884 2.548007 1.532882 5.020808 6.298716 2.513007 0.000000 3.999593 7.111360 2.504011 12.975327 3.752408 5.820207 4.833938 8.261849 9.569744 1.525552 3.612468 0.000000 7.773446 3.720472 8.567451 2.465705 10.990991 4.966950 6.188247 2.542307 1.415049 9.923465 7.494219 10.614907 0.000000 6.947868 2.925526 7.586790 4.252955 11.131376 4.347760 5.132263 2.554952 1.416395 8.988580 6.550723 9.927743 2.451587 0.000000 9.061267 4.901703 9.770989 1.397882 12.319663 6.249187 7.356745 3.862409 2.471571 11.163655 8.732290 11.884354 1.425650 2.855172 0.000000 4.133797 6.926210 3.073679 12.495792 2.462650 5.608178 4.946582 7.913716 9.278561 2.542733 3.846789 1.415545 10.186821 9.828199 11.505279 0.000000 5.310621 8.349847 3.615882 14.203097 4.248719 7.123814 6.021735 9.561451 10.815908 2.550489 4.868849 1.414702 11.872458 11.101315 13.105120 2.452293 0.000000 5.518114 8.034372 4.420009 13.311625 1.395784 6.776952 6.208505 8.952079 10.295527 3.859552 5.223398 2.468182 11.094434 10.924957 12.408052 1.423715 2.853080 0.000000 8.345678 4.304846 8.903982 3.729422 12.428692 5.748153 6.472053 3.848220 2.443496 10.322945 7.917724 11.256595 2.815958 1.414788 2.457124 11.171281 12.392634 12.239560 0.000000 9.298833 5.122232 9.905286 2.444676 12.979780 6.563701 7.462501 4.361508 2.835602 11.328662 8.902665 12.163408 2.453021 2.457390 1.428069 11.943694 13.330370 12.927205 1.407185 0.000000 6.437573 9.283310 4.799135 14.923071 3.727728 8.069210 7.085675 10.432203 11.695191 3.847762 6.005342 2.445200 12.656073 12.077293 13.900725 2.820719 1.417065 2.459235 13.358113 14.213732 0.000000 6.530915 9.152519 5.126562 14.519521 2.443988 7.928315 7.171820 10.169981 11.468884 4.357955 6.157775 2.832521 12.310652 12.005096 13.589041 2.454212 2.454316 1.430633 13.295516 14.036139 1.404955 0.000000 10.428362 6.548608 11.222862 1.458438 12.782323 7.660032 8.955432 5.306992 4.374721 12.540229 10.194811 13.052705 2.959789 5.218414 2.520845 12.425121 14.308366 13.137307 4.977334 3.812061 14.929101 14.395920 0.000000 5.714315 7.505568 5.413861 12.045172 1.459765 6.324107 6.347560 8.046749 9.418399 5.305909 5.637708 4.371472 9.967260 10.326989 11.322893 2.956152 5.215031 2.518973 11.625029 12.084138 4.977341 3.812522 11.634784 0.000000 2.585844 2.110106 4.054692 7.700033 7.436667 1.105165 2.156064 2.703202 4.103568 5.147771 2.705385 6.101976 5.239131 4.610414 6.533806 5.920412 7.449525 7.152005 6.021993 6.851146 8.454710 8.335278 7.924319 6.638992 0.000000 3.154816 2.178042 3.830819 7.554978 6.228730 1.119343 2.186683 2.843175 4.264968 5.001455 2.828236 5.558573 5.165448 5.032342 6.521184 5.087744 6.893523 6.122058 6.396625 7.037625 7.682666 7.361237 7.597276 5.380534 1.782682 0.000000 3.338078 2.783486 2.560631 8.623850 6.560968 2.194583 1.108909 4.198584 5.171939 4.031325 2.189610 4.765051 6.322757 5.325153 7.427597 4.859373 5.832579 5.993253 6.577013 7.522151 6.796657 6.871593 8.993035 6.248236 3.087807 2.539780 0.000000 2.915353 2.629432 3.019841 8.622621 7.794738 2.150729 1.107681 4.001512 4.916650 4.351819 2.156079 5.513867 6.260715 4.798629 7.309012 5.829645 6.607486 7.137428 6.081237 7.214363 7.775979 8.010480 9.149964 7.420476 2.501510 3.083640 1.782443 0.000000 4.997100 2.091798 6.331937 5.490143 9.269414 2.684425 4.062348 1.110099 2.167003 7.527647 5.044745 8.409247 3.114483 3.002965 4.373879 8.093647 9.751014 9.200327 4.275836 4.831689 10.682495 10.447135 5.761523 8.275777 2.421989 3.139810 4.679943 4.140994 0.000000 5.499903 2.177083 6.418966 4.955678 8.523018 2.813555 4.259855 1.119384 2.167392 7.664537 5.317206 8.263013 2.619262 3.449544 4.039240 7.729433 9.581665 8.641615 4.602040 4.843023 10.327614 9.918113 4.951787 7.467254 3.100467 2.710129 4.525720 4.679008 1.780514 0.000000 4.875465 1.029770 5.012477 6.044947 8.227917 2.097726 2.705996 2.085486 2.688008 6.453342 4.173767 7.166679 3.779706 3.021618 4.845975 6.978427 8.322981 7.998833 4.255307 5.026163 9.188892 9.052775 6.492865 7.546729 2.990537 2.548353 2.585060 2.919322 2.967700 2.553778 0.000000 2.344178 6.320686 2.062753 12.356814 5.213163 4.944102 4.036414 7.397457 8.751555 1.106105 2.518157 2.184484 9.906130 9.036665 11.188435 2.864383 3.277618 4.207752 10.408658 11.400229 4.485309 4.859426 12.514583 5.328952 4.865361 4.957721 4.464345 4.500154 7.286034 7.572507 6.662758 0.000000 3.580753 6.907014 2.122036 13.019869 5.887504 5.721412 4.437579 8.186968 9.385796 1.107260 3.197890 2.166479 10.611274 9.463215 11.793892 3.452496 2.618725 4.633872 10.754038 11.841846 4.032495 4.848590 13.313922 6.327313 5.858572 5.878860 4.571287 4.692273 8.219423 8.475329 7.057985 1.787797 0.000000 3.230357 4.920782 1.021538 10.847629 5.508983 3.944084 2.586545 6.286692 7.375319 2.153031 2.084448 2.807455 8.526818 7.504635 9.664247 3.375613 3.688845 4.555511 8.755330 9.750480 4.778058 5.138778 11.151631 5.657126 4.509460 4.048659 2.242944 3.111814 6.600001 6.523573 4.823030 2.985809 2.565753 0.000000 7.805346 4.024915 8.669051 2.717304 10.568108 5.055999 6.403721 2.727357 2.171217 9.966510 7.596171 10.544756 1.096107 3.438993 2.189396 9.979131 11.831285 10.800842 3.911991 3.450782 12.529201 12.069242 2.623363 9.457504 5.308175 5.028453 6.542251 6.646685 3.254203 2.347591 4.120055 9.908309 10.742327 8.672052 0.000000 6.280091 2.618650 6.867447 5.346684 10.824868 3.919745 4.458898 2.745973 2.170065 8.251774 5.855194 9.287309 3.436333 1.093793 3.948853 9.322211 10.425232 10.491472 2.195183 3.454592 11.476040 11.513034 6.285279 10.116538 4.150011 4.783306 4.719153 3.950097 3.060731 3.795098 2.803773 8.310789 8.641647 6.801057 4.331322 0.000000 3.435559 6.113690 2.894285 11.603771 2.722056 4.755598 4.322615 6.995928 8.406513 2.723180 3.276280 2.168069 9.282839 9.037735 10.632196 1.095240 3.436360 2.191617 10.401345 11.129097 3.915804 3.454210 11.496831 2.627409 5.010808 4.158521 4.368876 5.279487 7.131357 6.769524 6.252149 2.783549 3.793216 3.343489 9.034892 8.584555 0.000000 5.628449 8.722010 3.864735 14.681632 5.344865 7.547132 6.303971 10.006273 11.206442 2.759702 5.164991 2.182131 12.337135 11.362906 13.526660 3.446363 1.096174 3.949251 12.626129 13.644188 2.186817 3.446421 14.881948 6.288029 7.843344 7.465534 6.135905 6.724533 10.171379 10.136973 8.699243 3.521114 2.361545 3.900237 12.382258 10.608173 4.339840 0.000000 8.809632 4.968069 9.270139 4.606885 13.113007 6.374795 6.901578 4.730175 3.437837 10.681388 8.342186 11.685711 3.912556 2.177912 3.446052 11.719997 12.762423 12.829084 1.096606 2.164806 13.781810 13.819255 5.939252 12.387080 6.636340 7.127126 6.990968 6.361177 5.093923 5.573829 4.890116 10.802766 11.010098 9.085819 5.008591 2.531633 11.005869 12.908157 0.000000 10.360317 6.188736 10.919285 2.677195 14.020838 7.640344 8.487428 5.459476 3.933602 12.352474 9.943830 13.193500 3.449937 3.450848 2.189509 12.994565 14.335099 13.967439 2.177888 1.098007 15.218072 15.055649 4.135337 13.135983 7.931009 8.122773 8.510734 8.193268 5.906315 5.919996 6.046160 12.446772 12.833322 10.729000 4.362564 4.362515 12.196829 14.625249 2.494864 0.000000 7.431471 10.263672 5.712001 15.901691 4.605571 9.083289 8.032898 11.449800 12.680276 4.728904 6.974727 3.439249 13.652941 13.012783 14.872474 3.916914 2.180825 3.448645 14.269319 15.146819 1.096201 2.164059 15.930690 5.939390 9.484577 8.729532 7.699591 8.665140 11.718450 11.366329 10.130911 5.391267 4.719314 5.620324 13.549355 12.387058 5.012004 2.517505 14.652928 16.133534 0.000000 7.570471 10.048882 6.193370 15.220057 2.675889 8.856192 8.163639 11.018773 12.303600 5.455732 7.202987 3.930309 13.076142 12.889297 14.347894 3.450078 3.448155 2.191152 14.160839 14.845690 2.174613 1.097791 15.030497 4.135203 9.290556 8.219366 7.813467 9.032348 11.330914 10.695298 9.907260 5.935765 5.925309 6.156824 12.782711 12.443447 4.365988 4.351690 14.711055 15.856499 2.493075 0.000000 11.115144 6.954598 11.791974 1.017570 14.053867 8.289224 9.399512 5.892825 4.545456 13.190955 10.782038 13.853000 3.365685 4.802067 2.075602 13.413535 15.058247 14.237059 4.001003 2.600838 15.793359 15.420474 2.139776 13.018318 8.578858 8.482164 9.405612 9.361067 6.361772 5.921764 6.823344 13.232607 13.832350 11.642223 3.725484 5.881759 12.541029 15.504788 4.699812 2.392442 16.755491 16.123142 0.000000 7.154993 9.197793 6.307980 13.858684 1.017710 8.028402 7.746594 9.905252 11.225305 5.889958 6.931184 4.541228 11.813103 12.033527 13.124914 3.363165 4.797854 2.074759 13.307620 13.817190 3.998322 2.600199 13.482854 2.140617 8.430620 7.171395 7.477629 8.768639 10.207039 9.381875 9.112859 6.132469 6.704889 6.389186 11.353687 11.755924 3.730124 5.876766 14.002870 14.845080 4.697666 2.391198 14.803046 0.000000 10.068401 6.234981 10.710665 2.138701 11.973943 7.277950 8.542263 5.097740 4.336890 12.019070 9.763939 12.425681 2.984448 5.309573 2.880474 11.742222 13.651020 12.375246 5.244329 4.214829 14.197493 13.615774 1.110054 10.847372 7.657524 7.093284 8.482792 8.843958 5.702149 4.583277 6.069401 12.048996 12.824023 10.591327 2.448939 6.329333 10.842892 14.265340 6.245895 4.659922 15.185644 14.205016 2.885239 12.634433 0.000000 11.521859 7.644016 12.302393 2.099182 13.704733 8.756890 10.046756 6.409662 5.448223 13.618789 11.287975 14.100357 4.036781 6.210126 3.408503 13.442249 15.347164 14.110013 5.819044 4.540984 15.933832 15.366881 1.102808 12.542734 9.021785 8.669773 10.058527 10.241222 6.846118 6.037187 7.558745 13.598966 14.399137 12.213832 3.720312 7.292086 12.517589 15.935391 6.704925 4.633697 16.929783 15.968583 2.313141 14.370771 1.788045 0.000000 10.068765 6.436688 11.072240 2.138157 12.579664 7.433013 8.823979 5.067664 4.323142 12.332226 9.967485 12.873715 2.975022 5.298789 2.873167 12.217847 14.177594 12.958169 5.237530 4.209464 14.818621 14.265207 1.109894 11.367511 7.557354 7.353491 8.985624 9.037358 5.334115 4.668290 6.547790 12.211229 13.135015 11.101863 2.444411 6.318839 11.240242 14.768407 6.240195 4.658149 15.849586 14.916989 2.888013 13.301956 1.792616 1.788018 0.000000 6.696360 8.189081 6.484438 12.285678 2.099878 7.092238 7.260365 8.590702 9.922120 6.408477 6.648187 5.444593 10.335234 10.922241 11.673651 4.032921 6.206272 3.406395 12.181481 12.531290 5.817986 4.540858 11.754039 1.102620 7.409621 6.077539 7.136794 8.350849 8.841586 7.897373 8.206644 6.411577 7.426737 6.693049 9.729954 10.803742 3.724144 7.293096 12.997397 13.566873 6.704035 4.632934 13.262875 2.313585 10.927900 12.602781 11.480281 0.000000 5.202669 7.419583 5.291131 12.101418 2.139541 6.138189 6.225608 7.907571 9.351840 5.073576 5.365575 4.320436 9.949724 10.263558 11.343923 2.973785 5.290632 2.870088 11.604742 12.100895 5.229964 4.203357 11.699118 1.109432 6.270487 5.247992 6.320315 7.258800 7.988090 7.372595 7.610637 4.871231 6.116827 5.727465 9.441949 10.017755 2.451985 6.317227 12.366401 13.175673 6.230707 4.649597 13.092027 2.877158 10.989056 12.631650 11.337047 1.788830 0.000000 5.258282 6.542144 4.900151 11.034107 2.137171 5.447316 5.529050 7.096169 8.423276 5.088286 5.030080 4.331156 8.965144 9.327237 10.301086 2.975837 5.308418 2.876825 10.601404 11.047440 5.249935 4.218983 10.666215 1.109305 5.879214 4.468454 5.354701 6.626231 7.414190 6.511612 6.519767 5.203173 6.138145 5.045872 8.483166 9.147055 2.445628 6.337587 11.366953 12.089730 6.253427 4.665581 11.995650 2.895564 9.866716 11.585004 10.450316 1.787699 1.791713 0.000000 C19H26N4O 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 0 0 0 0 300.2294999999998 AuxInfo=1/0/N:23,24,19,21,14,17,20,22,7,6,13,16,8,10,9,12,15,18,11,4,5,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,24.1/rA:50O1NNNNCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s6;s2;s8;s3;s1s3s7;s10;s9;s9;s4s13;s12;s12;s5s16;s14;s15s19;s17;s18s21;s4;s5;s6;s6;s7;s7;s8;s8;s2;s10;s10;s3;s13;s14;s16;s17;s19;s20;s21;s22;s4;s5;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4654917 0.0585139 0.0539768 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= 19306 NPrTT= 97602 LenC2= 13772 LenP2D= 41632. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 6.41D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 273 273 273 273 273 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1032.03205573780 -1032.02571475138 0.006340986416 -1032.30066259387 -0.274947842483 -1031.33827537073 0.962387223132 -1032.40290260614 -1.064627235408 -1032.47878229188 -0.075879685736 -1032.48293632614 -0.004154034263 -1032.48341157921 -0.000475253065 -1032.48349675556 -0.000085176358 -1032.48350570704 -0.000008951472 -1032.48359320918 -0.000087502140 -1032.48359278226 0.000000426920 -1032.48359363841 -0.000000856153 -1032.48359375465 -0.000000116241 -1032.48359381786 -0.000000063208 -1032.48359382021 -0.000000002356 -1032.48359382034 -0.000000000122 -1032.48359382036 -0.000000000025 -1032.48359382 18 1.027190737826e+03 -6.007633307018e+03 2.145621364195e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=927855197. IVT= 278434 IEndB= 278434 NGot= 939524096 MDV= 24245632 LenX= 24245632 LenY= 24159927 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 939523300 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=927591556. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.80D-14 1.00D-09 XBig12= 5.05D+02 8.56D+00. AX will form 150 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 150 vectors produced by pass 1 Test12= 1.80D-14 1.00D-09 XBig12= 1.29D+02 1.88D+00. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 150 vectors produced by pass 2 Test12= 1.80D-14 1.00D-09 XBig12= 3.18D-01 4.68D-02. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 150 vectors produced by pass 3 Test12= 1.80D-14 1.00D-09 XBig12= 8.45D-05 8.01D-04. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 86 vectors produced by pass 4 Test12= 1.80D-14 1.00D-09 XBig12= 8.78D-09 1.06D-05. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 5 vectors produced by pass 5 Test12= 1.80D-14 1.00D-09 XBig12= 8.46D-13 7.78D-08. 3 vectors produced by pass 6 Test12= 1.80D-14 1.00D-09 XBig12= 6.15D-16 2.05D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 694 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 244.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 312.237 19.404 260.050 11.984 17.353 161.025 471.052 39.183 496.638 29.138 42.913 303.934 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4619.600S 2017-06-17T23:36:11.000+02:00 -18.72266 -14.02123 -14.01165 -14.00631 -13.97334 -9.99282 -9.94338 -9.93646 -9.92945 -9.92816 -9.92750 -9.91407 -9.91332 -9.90723 -9.90226 -9.89922 -9.89794 -9.89550 -9.88994 -9.88950 -9.88846 -9.88692 -9.88429 -9.87401 -0.93552 -0.85235 -0.84675 -0.83670 -0.81688 -0.76059 -0.75129 -0.70408 -0.68814 -0.66977 -0.66624 -0.65966 -0.63219 -0.61705 -0.60798 -0.58816 -0.55455 -0.53740 -0.53125 -0.52695 -0.52402 -0.52106 -0.47531 -0.46307 -0.44665 -0.44124 -0.43863 -0.42876 -0.42548 -0.41722 -0.41219 -0.39444 -0.39198 -0.38911 -0.38853 -0.38428 -0.38277 -0.37448 -0.36824 -0.36477 -0.35457 -0.34919 -0.34519 -0.34266 -0.33705 -0.33279 -0.32694 -0.31865 -0.31359 -0.30977 -0.30532 -0.29557 -0.29213 -0.29136 -0.28100 -0.25495 -0.24508 -0.22198 -0.20593 -0.20513 -0.19347 -0.16419 -0.16331 -0.15587 -0.03274 -0.02147 -0.01654 -0.00792 -0.00472 0.05649 0.06011 0.06052 0.07603 0.08707 0.09115 0.10214 0.10413 0.10658 0.10993 0.11304 0.11806 0.12257 0.12604 0.12787 0.13614 0.13855 0.14628 0.14903 0.15290 0.15752 0.15909 0.16205 0.16680 0.17080 0.17574 0.17753 0.17950 0.18393 0.18624 0.18991 0.19574 0.19650 0.20418 0.21255 0.21982 0.22408 0.23177 0.23460 0.23795 0.23966 0.24090 0.24367 0.25072 0.26084 0.26374 0.27649 0.28267 0.28659 0.28731 0.29470 0.29959 0.30415 0.30558 0.30993 0.31449 0.32082 0.32282 0.33205 0.33521 0.33999 0.34349 0.36061 0.36156 0.36759 0.36962 0.37215 0.37862 0.38093 0.38303 0.38832 0.39055 0.40119 0.40436 0.40725 0.40862 0.41726 0.41979 0.42106 0.42486 0.43264 0.43501 0.43640 0.45103 0.45443 0.45575 0.46143 0.46595 0.47158 0.48533 0.48957 0.49548 0.50012 0.51105 0.52100 0.53069 0.54039 0.54414 0.55167 0.55292 0.58352 0.58980 0.61135 0.62694 0.63292 0.63834 0.64381 0.64638 0.66102 0.67155 0.67737 0.68991 0.70123 0.71340 0.72560 0.73595 0.75785 0.78088 0.79187 0.81448 0.81727 0.83018 0.84156 0.84439 0.84842 0.86918 0.88022 0.88575 0.89482 0.91058 0.94101 0.94713 0.94931 0.95232 0.95817 0.98191 0.98741 0.99355 1.00532 1.01487 1.03097 1.04330 1.04983 1.05288 1.05522 1.05636 1.06031 1.06625 1.08939 1.09616 1.11272 1.11868 1.12909 1.13715 1.14582 1.15930 1.16290 1.17303 1.18787 1.20899 1.21564 1.24655 1.25971 1.27701 1.29695 1.34335 1.35767 1.41866 1.45062 1.47129 1.50116 1.50730 1.51157 1.56890 1.71273 22.31355 22.33450 22.44719 22.54175 22.54367 22.56120 22.56363 22.57960 22.58090 22.58323 22.63502 22.64245 22.66320 22.67642 22.67916 22.72056 22.73350 22.79479 22.80339 31.49680 31.52266 31.53036 31.53487 41.57164 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 47 48 49 50 O N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.278837 -0.299998 -0.376534 -0.425120 -0.427482 -0.354386 -0.545950 -0.490564 0.467249 -0.540381 0.259597 0.544776 -0.596408 -0.431537 0.460829 -0.523313 -0.505143 0.464439 -0.195256 -0.438178 -0.190998 -0.437247 -0.636522 -0.636282 0.253278 0.180589 0.197087 0.255614 0.227411 0.190343 0.247190 0.261291 0.223959 0.296038 0.237297 0.269841 0.255485 0.231511 0.215787 0.211058 0.218686 0.214221 0.293336 0.294860 0.226358 0.219773 0.228738 0.219984 0.235347 0.228160 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O N N N N C C C C C C C C C C C C C C C C C C C -0.278837 -0.052808 -0.080496 -0.131784 -0.132622 0.079480 -0.093249 -0.072810 0.467249 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