Gaussian 09 GINC-KIMIK2025 CBGUSER 000145765 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 256.2166999999999 0 1 AuxInfo=1/0/N:8,9,21,16,17,18,19,13,11,12,14,15,20,10,4,5,6,7,3,2,1/E:(1,2)(4,5)(6,7)(9,10)(11,12)(15,16)(17,18)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3/rA:45NNCC3C3C3C3CCCC3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s1s5;s3;s3;s1;s4;s5;s10;s6;s7;s11;s12;s14s16;s15s17;s2s13;s2;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s20;s2;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21577.inp" -scrdir="/scratch/" chk=000145765.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 000145765 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 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 2 2 2 3 3 3 3 4 4 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 19 20 20 21 21 21 6 7 10 20 21 42 4 5 8 9 6 11 7 12 14 15 22 23 24 25 26 27 13 28 29 16 30 17 31 20 32 33 18 34 19 35 18 36 19 37 38 39 40 41 43 44 45 1.4124 1.4124 1.4678 1.4577 1.4563 1.0195 1.542 1.5419 1.5537 1.5461 1.4126 1.4143 1.4126 1.4142 1.4127 1.4126 1.0973 1.0948 1.0948 1.0959 1.0972 1.0959 1.5284 1.0973 1.0976 1.3918 1.087 1.392 1.087 1.5318 1.097 1.096 1.3953 1.0854 1.3954 1.0862 1.3838 1.0856 1.3837 1.0856 1.086 1.0861 1.0967 1.097 1.0944 1.0948 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 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 6 6 7 20 20 21 4 4 4 5 5 8 3 3 6 3 3 7 1 1 4 1 1 5 3 3 3 22 22 23 3 3 3 25 25 26 1 1 1 13 13 28 4 4 16 5 5 17 10 10 10 20 20 32 6 6 18 7 7 19 11 11 18 12 12 19 14 14 16 15 15 17 2 2 2 13 13 40 2 2 2 43 43 44 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 7 10 10 21 42 42 5 8 9 8 9 9 6 11 11 7 12 12 4 14 14 5 15 15 22 23 24 23 24 24 25 26 27 26 27 27 13 28 29 28 29 29 16 30 30 17 31 31 20 32 33 32 33 33 18 34 34 19 35 35 18 36 36 19 37 37 16 38 38 17 39 39 13 40 41 40 41 41 43 44 45 44 45 45 123.3744 118.3173 118.3083 110.9074 109.5984 109.3543 113.5641 108.4091 108.3447 108.4129 108.3381 109.7354 121.1047 119.8968 118.9909 121.1061 119.9006 118.9863 119.613 122.4164 117.9673 119.6095 122.4183 117.9687 110.9313 112.6598 112.662 107.3946 107.3907 105.4379 112.0434 111.1209 112.0413 107.3309 106.6792 107.3385 110.717 112.0188 110.2391 110.442 110.8491 102.3077 121.6984 120.7463 117.5552 121.7058 120.7529 117.5411 114.5973 109.475 111.3432 107.5744 108.6465 104.6727 122.003 122.1644 115.8182 122.0051 121.9614 116.0334 119.4749 120.1868 120.3372 119.4667 120.1924 120.3393 119.7731 120.0259 120.1971 119.777 120.026 120.1958 111.9583 110.0088 110.1202 108.8289 108.2541 107.5485 109.4199 111.2371 111.5645 107.4682 107.8812 109.1272 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 10 10 6 6 10 10 6 6 6 7 7 7 21 21 21 42 42 42 20 20 20 42 42 42 5 5 8 8 9 9 4 4 8 8 9 9 4 4 4 5 5 5 9 9 9 4 4 4 5 5 5 8 8 8 3 3 11 11 3 3 6 6 3 3 12 12 3 3 7 7 1 1 4 4 1 1 5 5 1 1 1 28 28 28 29 29 29 4 4 30 30 5 5 31 31 10 10 10 32 32 32 33 33 33 6 6 34 34 7 7 35 35 11 11 36 36 12 12 37 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 6 6 6 6 7 7 7 7 10 10 10 10 10 10 20 20 20 20 20 20 21 21 21 21 21 21 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 11 11 11 11 7 7 7 7 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 20 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 4 14 4 14 5 15 5 15 13 28 29 13 28 29 13 40 41 13 40 41 43 44 45 43 44 45 6 11 6 11 6 11 7 12 7 12 7 12 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 1 14 1 14 16 30 16 30 1 15 1 15 17 31 17 31 18 34 18 34 19 35 19 35 20 32 33 20 32 33 20 32 33 18 36 18 36 19 37 19 37 2 40 41 2 40 41 2 40 41 16 38 16 38 17 39 17 39 14 38 14 38 15 39 15 39 -12.8063 166.518 167.2685 -13.4072 12.7979 -166.5132 -167.2769 13.412 86.7376 -149.5012 -36.287 -93.1915 30.5697 143.7839 177.3075 -61.5508 56.8176 56.4703 177.612 -64.0196 179.2857 60.6995 -61.4131 -59.733 -178.3192 59.5682 7.4386 -173.574 127.9923 -53.0203 -112.9752 66.0122 -7.4464 173.5277 -127.998 52.9762 112.9711 -66.0547 -61.8673 58.5656 177.7031 61.8346 -177.7325 -58.595 179.9808 -59.5863 59.5512 -58.2645 61.7976 -178.1321 178.1199 -61.818 58.2523 59.9274 179.9894 -59.9402 1.9725 -177.3817 -177.0239 3.6219 178.5544 -1.5711 -2.4368 177.4377 -1.9565 177.385 177.0781 -3.5804 -178.549 1.5799 2.4046 -177.4666 178.1173 -0.4459 -2.5478 178.889 -178.1613 1.8174 2.5168 -177.5045 -177.694 61.3678 -53.8862 57.6438 -63.2944 -178.5484 -55.0234 -175.9616 68.7843 -0.0337 -179.6612 -179.9121 0.4605 0.0438 179.5857 179.9189 -0.5392 62.0165 -59.8046 -176.4141 -176.0043 62.1746 -54.4349 -63.2181 174.9609 58.3513 0.1083 -179.1742 178.7571 -0.5254 -0.0988 179.4941 179.9213 -0.4858 1.2063 -179.5124 -179.1668 0.1144 -1.2048 179.203 179.2539 -0.3383 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 263 270 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 45 45 45 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= 15225 NPrTT= 76758 LenC2= 13603 LenP2D= 43225. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 4.87D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 263 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00226 0.00236 0.00396 0.00452 0.00515 0.00625 0.00901 0.01232 0.01336 0.01350 0.01524 0.01666 0.01896 0.01965 0.01987 0.02025 0.02034 0.02059 0.02110 0.02188 0.02210 0.02216 0.02232 0.02252 0.02255 0.02335 0.02706 0.02850 0.03837 0.04378 0.04796 0.05077 0.05304 0.05354 0.05467 0.05515 0.05558 0.05635 0.05781 0.06646 0.06999 0.07609 0.07966 0.08370 0.09193 0.09936 0.11828 0.12267 0.13162 0.13553 0.14156 0.15232 0.15568 0.15628 0.15826 0.15956 0.15983 0.15997 0.16001 0.16012 0.16049 0.16060 0.16074 0.16150 0.16181 0.16281 0.16571 0.16949 0.17180 0.21344 0.21708 0.21893 0.21985 0.22273 0.22572 0.22851 0.23560 0.23786 0.24134 0.25250 0.26091 0.27233 0.28443 0.29480 0.30370 0.31727 0.33152 0.33623 0.34003 0.34022 0.34042 0.34076 0.34124 0.34134 0.34162 0.34177 0.34224 0.34264 0.34383 0.34449 0.34512 0.34672 0.35218 0.35274 0.35323 0.35329 0.35377 0.35491 0.35602 0.35914 0.36458 0.36575 0.37448 0.38387 0.40724 0.40981 0.41602 0.42019 0.43045 0.44617 0.45282 0.45483 0.45765 0.46148 0.46896 0.47661 0.48714 0.53250 0.57961 RFO step: Lambda=-2.44870721D-07. 1 2 3 0.00138380 0.00000128 0.00000000 0.00000122 0.00000071 0.00000071 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 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 2.69085 2.68615 2.79307 2.80082 2.79163 1.94617 2.91104 2.91061 2.92280 2.96973 2.70542 2.66898 2.70625 2.66885 2.69142 2.69008 2.08792 2.08568 2.08592 2.08943 2.08647 2.08945 2.93795 2.08856 2.08429 2.67063 2.06755 2.67100 2.06743 2.91583 2.08923 2.09300 2.66427 2.06796 2.66314 2.06443 2.66633 2.06958 2.66568 2.06931 2.07161 2.07117 2.09629 2.11255 2.08673 2.08939 2.11077 2.08505 2.07697 2.08981 2.00422 1.92895 1.94814 1.89825 1.96312 1.87309 1.96374 1.87357 1.88777 2.06776 2.14159 2.06831 2.06713 2.14146 2.06948 2.08310 2.11248 2.08760 2.08527 2.11591 2.08197 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0.00023 0.00047 0.00005 0.00049 0.00007 -0.00009 -0.00012 0.00013 0.00010 2.69085 2.68619 2.79301 2.80072 2.79150 1.94611 2.91118 2.91076 2.92292 2.96971 2.70538 2.66896 2.70621 2.66895 2.69159 2.69018 2.08786 2.08578 2.08595 2.08938 2.08647 2.08949 2.93803 2.08848 2.08433 2.67061 2.06759 2.67092 2.06744 2.91596 2.08924 2.09292 2.66427 2.06800 2.66307 2.06443 2.66640 2.06960 2.66577 2.06931 2.07159 2.07117 2.09628 2.11260 2.08675 2.08939 2.11081 2.08511 2.07688 2.08997 2.00447 1.92914 1.94822 1.89827 1.96357 1.87309 1.96378 1.87318 1.88760 2.06764 2.14155 2.06832 2.06708 2.14148 2.06949 2.08317 2.11251 2.08749 2.08531 2.11598 2.08187 1.95058 1.93292 1.93399 1.89427 1.89485 1.85405 1.92228 1.93777 1.92201 1.88872 1.90224 1.88995 2.00807 1.89021 1.89343 1.91755 1.88753 1.86155 2.12847 2.08285 2.07165 2.13001 2.08190 2.07108 1.94187 1.93330 1.90944 1.91253 1.91007 1.85451 2.10135 2.10747 2.07436 2.10878 2.10505 2.06918 2.07738 2.09884 2.10680 2.07679 2.09946 2.10684 2.10130 2.08166 2.10018 2.09776 2.08364 2.10165 1.92983 1.87784 1.96715 1.91431 1.91686 1.85558 1.91353 1.90937 1.99542 1.87774 1.88731 1.87672 -0.37621 2.75903 3.03176 -0.11619 0.38189 -2.75118 -3.02809 0.12202 1.45163 -2.67872 -0.66461 -1.42284 0.73000 2.74411 -2.95147 -0.86124 1.17878 1.10852 -3.08444 -1.04442 -3.10437 1.12353 -0.98202 -0.89089 -2.94618 1.23146 0.66553 -2.59214 2.85323 -0.40443 -1.35574 1.66978 -0.65995 2.59205 -2.84753 0.40447 1.36126 -1.66993 -1.07690 1.03747 3.09043 1.07464 -3.09418 -1.04121 3.14058 -1.02824 1.02473 -1.07048 1.02121 3.11426 -3.10830 -1.01660 1.07645 1.05205 -3.13944 -1.04638 -0.18431 2.96355 3.06842 -0.06691 -2.98250 0.13645 0.04297 -3.12126 0.17349 -2.97646 -3.07388 0.05936 2.98858 -0.13160 -0.04245 3.12055 -3.09624 0.04626 0.03898 -3.10170 3.10272 -0.01871 -0.03037 3.13139 -2.78012 1.37112 -0.66755 1.36483 -0.76711 -2.80578 -0.66068 -2.79263 1.45190 0.01023 3.13252 -3.10886 0.01343 -0.00503 -3.13231 3.11528 -0.01200 1.25719 -0.81096 -2.84422 -2.88207 1.33297 -0.70030 -0.85501 -2.92316 1.32675 0.01511 -3.13683 -3.12738 0.00387 -0.01775 3.14101 3.10408 -0.02034 -0.03969 3.11236 3.12130 -0.00984 0.03548 -3.12346 -3.12050 0.00375 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000019 0.008976 0.001384 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.736239e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 2 2 2 3 3 3 3 4 4 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 19 20 20 21 21 21 6 7 10 20 21 42 4 5 8 9 6 11 7 12 14 15 22 23 24 25 26 27 13 28 29 16 30 17 31 20 32 33 18 34 19 35 18 36 19 37 38 39 40 41 43 44 45 1.4239 1.4214 1.478 1.4821 1.4773 1.0299 1.5405 1.5402 1.5467 1.5715 1.4316 1.4124 1.4321 1.4123 1.4242 1.4235 1.1049 1.1037 1.1038 1.1057 1.1041 1.1057 1.5547 1.1052 1.103 1.4132 1.0941 1.4134 1.094 1.543 1.1056 1.1076 1.4099 1.0943 1.4093 1.0924 1.411 1.0952 1.4106 1.095 1.0962 1.096 1.1093 1.1179 1.1042 1.1057 1.117 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 6 7 20 20 21 4 4 4 5 5 8 3 3 6 3 3 7 1 1 4 1 1 5 3 3 3 22 22 23 3 3 3 25 25 26 1 1 1 13 13 28 4 4 16 5 5 17 10 10 10 20 20 32 6 6 18 7 7 19 11 11 18 12 12 19 14 14 16 15 15 17 2 2 2 13 13 40 2 2 2 43 43 44 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 7 10 10 21 42 42 5 8 9 8 9 9 6 11 11 7 12 12 4 14 14 5 15 15 22 23 24 23 24 24 25 26 27 26 27 27 13 28 29 28 29 29 16 30 30 17 31 31 20 32 33 32 33 33 18 34 34 19 35 35 18 36 36 19 37 37 16 38 38 17 39 39 13 40 41 40 41 41 43 44 45 44 45 45 119.4647 119.0014 119.7371 114.8332 110.5208 111.6202 108.7618 112.4786 107.3199 112.5139 107.3476 108.1611 118.4737 122.7041 118.5052 118.438 122.6964 118.5727 119.3527 121.0359 119.6104 119.4773 121.2328 119.288 111.7335 110.7532 110.8117 108.5332 108.5669 106.2512 110.1317 111.0187 110.1355 108.2172 108.989 108.2878 115.0531 108.2939 108.4793 109.8605 108.159 106.6689 121.9437 119.342 118.702 122.0374 119.283 118.6685 111.258 110.7706 109.4065 109.5715 109.4407 106.2615 120.3906 120.7492 118.8602 120.8179 120.6133 118.5588 119.0293 120.2568 120.7046 118.9935 120.2891 120.7121 120.3992 119.2665 120.3314 120.1952 119.3825 120.4149 110.5783 107.5838 112.7127 109.6756 109.8256 106.3232 109.6317 109.3978 114.3235 107.5919 108.1396 107.531 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 10 10 6 6 10 10 6 6 6 7 7 7 21 21 21 42 42 42 20 20 20 42 42 42 5 5 8 8 9 9 4 4 8 8 9 9 4 4 4 5 5 5 9 9 9 4 4 4 5 5 5 8 8 8 3 3 11 11 3 3 6 6 3 3 12 12 3 3 7 7 1 1 4 4 1 1 5 5 1 1 1 28 28 28 29 29 29 4 4 30 30 5 5 31 31 10 10 10 32 32 32 33 33 33 6 6 34 34 7 7 35 35 11 11 36 36 12 12 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 6 6 6 6 7 7 7 7 10 10 10 10 10 10 20 20 20 20 20 20 21 21 21 21 21 21 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 11 11 11 11 7 7 7 7 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 20 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 4 14 4 14 5 15 5 15 13 28 29 13 28 29 13 40 41 13 40 41 43 44 45 43 44 45 6 11 6 11 6 11 7 12 7 12 7 12 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 1 14 1 14 16 30 16 30 1 15 1 15 17 31 17 31 18 34 18 34 19 35 19 35 20 32 33 20 32 33 20 32 33 18 36 18 36 19 37 19 37 2 40 41 2 40 41 2 40 41 16 38 16 38 17 39 17 39 14 38 14 38 15 39 15 -21.5791 158.0656 173.7186 -6.6367 21.8954 -157.6101 -173.516 6.9785 83.1824 -153.484 -38.0787 -81.4775 41.8561 157.2614 -169.1345 -49.3823 67.5068 63.5132 -176.7345 -59.8454 -177.8622 64.3759 -56.2624 -51.0706 -168.8326 70.5291 38.1198 -148.4479 163.4439 -23.1238 -77.7155 95.7168 -37.8088 148.5013 -163.1122 23.1979 78.0087 -95.6812 -61.6559 59.4735 177.1311 61.595 -177.2756 -59.618 179.9972 -58.8734 58.7842 -61.3959 58.442 178.3706 -178.1639 -58.326 61.6026 60.1909 -179.9712 -60.0426 -10.5377 169.8124 175.7501 -3.8998 -170.9156 7.7925 2.5147 -178.7771 9.9361 -170.5487 -176.1096 3.4056 171.2505 -7.5226 -2.4312 178.7957 -177.376 2.6593 2.2678 -177.6968 177.7608 -1.0714 -1.7456 179.4222 -159.3197 78.541 -38.2758 78.1837 -43.9555 -160.7723 -37.8845 -160.0238 83.1594 0.5796 179.4746 -178.1366 0.7584 -0.2944 -179.4614 178.486 -0.681 71.9019 -46.5843 -163.0846 -165.267 76.2468 -40.2535 -49.122 -167.6082 75.8915 0.8783 -179.7381 -179.1563 0.2273 -1.0163 179.9656 177.8394 -1.1787 -2.301 178.322 178.8092 -0.5678 2.0377 -178.9544 -178.799 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.2166999999999 AuxInfo=1/0/N:8,9,21,16,17,18,19,13,11,12,14,15,20,10,4,5,6,7,3,2,1/E:(1,2)(4,5)(6,7)(9,10)(11,12)(15,16)(17,18)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3/rA:45NNCC3C3C3C3CCCC3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s1s5;s3;s3;s1;s4;s5;s10;s6;s7;s11;s12;s14s16;s15s17;s2s13;s2;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s20;s2;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.378343 0.000000 2.908863 7.203145 0.000000 2.441718 6.239721 1.541956 0.000000 2.441763 6.767762 1.541878 2.579913 0.000000 1.412426 4.828642 2.573589 1.412553 2.900240 0.000000 1.412443 5.471371 2.573608 2.900277 1.412636 2.486934 0.000000 4.117733 8.293637 1.553687 2.510918 2.510914 3.668999 3.669117 0.000000 3.882451 8.056977 1.546107 2.503746 2.503578 3.551097 3.550985 2.535094 0.000000 1.467765 3.058822 4.360724 3.761728 3.761727 2.473065 2.472965 5.579837 5.196464 0.000000 3.726832 6.991305 2.559618 1.414252 3.891374 2.435544 4.312918 2.999338 3.108994 4.896107 0.000000 3.726798 7.901804 2.559538 3.891308 1.414181 4.312773 2.435496 2.999007 3.109205 4.896051 5.094175 0.000000 2.465227 2.478150 5.246433 4.567172 4.612349 3.249804 3.310706 6.187613 6.342313 1.528360 5.598494 5.670858 0.000000 2.475832 4.280715 3.851893 2.421259 4.307739 1.412654 3.772551 4.773554 4.718252 2.882282 2.761625 5.717564 3.324096 0.000000 2.475829 5.605579 3.851862 4.307729 2.421309 3.772513 1.412608 4.773652 4.718058 2.882129 5.717692 2.761558 3.440937 4.920304 0.000000 4.243194 6.619232 3.853130 2.450695 5.026565 2.831145 5.155771 4.302036 4.397961 5.106687 1.391836 6.321965 5.639359 2.404047 6.520148 0.000000 4.243311 7.980503 3.853219 5.026663 2.450840 5.155790 2.831230 4.301924 4.398230 5.106730 6.322155 1.391971 5.744524 6.520171 2.404062 7.465597 0.000000 3.755799 5.338464 4.357072 2.815832 5.192086 2.455984 4.937101 5.037170 5.066877 4.269330 2.397375 6.581765 4.647550 1.395347 6.183679 1.383783 7.548452 0.000000 3.755826 6.937834 4.357050 5.192077 2.815891 4.937043 2.455973 5.037129 5.066852 4.269256 6.581881 2.397354 4.773161 6.183637 1.395352 7.548396 1.383739 7.375687 0.000000 3.854306 1.457741 6.719296 5.984223 6.045186 4.607831 4.683856 7.713080 7.718599 2.575088 6.937008 7.040365 1.531764 4.415001 4.570556 6.803955 6.957943 5.649826 5.832202 0.000000 5.792029 1.456342 8.643315 7.691993 8.147843 6.281746 6.813192 9.739932 9.464349 4.414845 8.415683 9.223826 3.772782 5.683150 6.787294 7.971003 9.188565 6.650708 8.054350 2.400238 0.000000 4.062040 7.996352 2.199144 2.773934 2.773687 3.663481 3.663454 1.097331 3.498776 5.455928 3.303155 3.302136 5.794741 4.663898 4.663757 4.412416 4.411587 4.983242 4.982695 7.322791 9.422345 0.000000 4.828814 8.851929 2.218844 2.771831 3.489788 4.097763 4.596325 1.094831 2.808521 6.276289 2.707943 4.025915 6.894305 4.993509 5.788783 3.967085 5.361547 4.951306 6.112910 8.404247 10.307064 1.766665 0.000000 4.829085 9.110470 2.218883 3.489834 2.772132 4.596370 4.098212 1.094846 2.808284 6.276561 4.026044 2.707991 6.914914 5.788813 4.994021 5.361518 3.967385 6.112951 4.951721 8.433991 10.541271 1.766634 1.742269 0.000000 4.613502 8.612583 2.205309 2.752609 3.480197 3.977258 4.493345 2.800430 1.095934 5.916437 2.819415 4.111802 7.030131 4.926491 5.737506 4.061383 5.442703 4.969637 6.137150 8.400971 10.027778 3.812732 2.629210 3.158161 0.000000 3.649853 7.576089 2.194732 2.768218 2.768212 3.464884 3.464826 3.501646 1.097203 4.768617 3.476086 3.476714 6.082525 4.572184 4.572093 4.575230 4.575926 5.039308 5.039575 7.339898 8.933526 4.357825 3.823672 3.823593 1.766728 0.000000 4.613343 8.879964 2.205255 3.480300 2.752286 4.493327 3.976957 2.800485 1.095898 5.916239 4.111679 2.819562 7.049995 5.737591 4.926077 5.442483 4.061509 6.137141 4.969409 8.430445 10.269992 3.812601 3.158679 2.629021 1.758262 1.766785 0.000000 2.136807 3.414295 4.820924 4.498309 3.964086 3.355379 2.626777 6.111527 5.485507 1.097269 5.720942 4.878849 2.170556 3.914607 2.588642 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7.096070 4.377876 5.128439 2.846601 4.892894 2.463334 5.223794 4.958180 4.306460 6.458004 2.433203 4.668580 6.114971 1.409272 7.421419 1.410618 7.268950 0.000000 3.869259 1.482128 6.705450 5.909528 6.123029 4.506069 4.775404 8.110481 7.118014 2.556840 6.769865 7.133307 1.542992 4.168023 4.728439 6.556733 7.106245 5.356001 6.010506 0.000000 5.610837 1.477265 8.279182 7.221689 8.052188 5.823433 6.807814 9.684632 8.483409 4.360195 7.765439 9.232926 3.831889 4.955544 7.017586 7.152366 9.390925 5.760102 8.367302 2.493611 0.000000 4.636473 8.411176 2.208741 2.858005 2.858047 4.109560 4.107380 1.104878 3.511309 6.095675 3.074662 3.075227 6.718861 5.182230 5.172428 4.399247 4.397699 5.297487 5.293023 8.179667 9.833301 0.000000 4.958974 8.703217 2.195476 2.825474 3.523029 4.234018 4.719422 1.103692 2.755862 6.406182 2.745630 4.030773 7.330143 5.202286 5.969157 4.088236 5.443946 5.139757 6.267701 8.671491 10.022205 1.792792 0.000000 4.960617 9.097327 2.196315 3.523402 2.828082 4.720952 4.237220 1.103822 2.756059 6.410314 4.030087 2.748945 7.331163 5.973638 5.202121 5.443030 4.092112 6.266878 5.144739 8.777337 10.460803 1.793277 1.765906 0.000000 4.089907 7.702020 2.210940 2.754977 3.479139 3.612790 4.183986 2.765092 1.105680 5.293099 3.227872 4.392341 6.602178 4.562773 5.445897 4.285396 5.618547 4.835887 6.048874 7.730213 8.841788 3.790290 2.534480 3.099019 0.000000 2.809823 6.522903 2.221126 2.743089 2.742558 2.919239 2.922468 3.500283 1.104114 3.829109 3.812905 3.811544 5.259992 4.026282 4.035400 4.733132 4.736109 4.800068 4.809755 6.350465 7.644705 4.384008 3.778150 3.778354 1.790220 0.000000 4.092087 8.153487 2.210994 3.479091 2.757201 4.182946 3.619759 2.763914 1.105687 5.298579 4.391660 3.229397 6.603594 5.441269 4.574196 5.614671 4.292204 6.040778 4.850085 7.851451 9.345857 3.789385 3.097644 2.533341 1.800185 1.791023 0.000000 2.105133 3.758692 4.736581 4.523566 4.019813 3.364186 2.663864 6.246608 4.776649 1.105216 5.768542 4.980993 2.192281 3.912694 2.645129 6.114867 4.986484 5.314716 3.975595 2.955397 4.807342 6.603536 6.885595 6.663264 5.570699 3.904985 5.288418 0.000000 2.105830 2.658088 4.738307 3.999392 4.534161 2.633361 3.378434 6.243372 4.796340 1.102959 4.948266 5.784240 2.168510 2.576198 3.943973 4.935472 6.140138 3.910315 5.346506 2.613137 3.759636 6.591317 6.654583 6.893763 5.298304 3.935149 5.601859 1.771255 0.000000 4.628188 7.581469 2.805887 2.169388 4.144131 3.437682 4.903271 2.567996 3.613012 5.922734 1.094099 5.071144 6.637851 3.904650 6.277879 2.163201 6.406959 3.419302 6.918239 7.826422 8.858981 2.654380 2.061407 3.611519 3.263089 4.265481 4.427820 6.680532 5.977878 0.000000 4.627425 8.784375 2.804182 4.144068 2.168638 4.905965 3.438205 2.568206 3.609391 5.929300 5.071377 1.094036 6.635475 6.284990 3.898864 6.408092 2.162961 6.920976 3.418588 8.146667 10.183326 2.656731 3.611954 2.062766 4.425990 4.260861 3.258991 6.004810 6.692799 4.979000 0.000000 2.988308 3.425201 5.580389 5.145128 4.620673 3.979719 3.283990 6.871779 6.241905 2.204195 6.232798 5.364539 1.105574 4.284761 2.890724 6.431058 5.139785 5.574257 4.019936 2.178533 4.655802 6.831612 7.640234 7.402211 7.063722 5.658767 6.800670 2.448437 3.074042 7.157421 6.407956 0.000000 2.680168 2.652677 5.138431 4.256662 4.613161 3.021918 3.493424 6.370311 5.938222 2.188169 5.056992 5.638694 1.107569 2.883704 3.793762 4.976657 5.829929 4.016460 5.024896 2.178332 4.103926 6.263204 6.963112 7.123503 6.550796 5.449538 6.724403 3.082868 2.658126 6.053667 6.553921 1.770531 0.000000 2.732688 2.630825 4.740479 3.466281 4.927039 2.195384 4.103534 6.013822 5.161331 2.526477 3.904810 6.273661 2.805835 1.094315 5.001817 3.430069 6.895497 2.162090 6.345271 3.264000 3.861291 6.165653 6.245651 6.904828 5.404350 4.608938 6.168175 3.568625 2.007133 4.998695 7.025921 3.848880 2.440054 0.000000 2.730871 5.117843 4.738639 4.918617 3.460810 4.099244 2.191744 6.007223 5.176961 2.548084 6.261714 3.897048 2.778340 4.994375 1.092447 6.880873 3.423467 6.333226 2.156731 3.948960 6.299372 6.148944 6.899637 6.246144 6.181687 4.631289 5.427555 2.106082 3.609170 7.013911 4.990931 2.158672 3.452964 4.887138 0.000000 5.362164 6.812650 4.767626 3.457656 5.906502 3.939533 6.164889 4.982117 5.408332 6.226268 2.180913 7.060744 6.673262 3.443370 7.506679 1.095176 8.251947 2.183636 8.443586 7.488925 7.888109 4.950796 4.527179 6.055923 4.973007 5.663827 6.420183 7.195565 5.953054 2.490582 7.197455 7.448603 5.923947 4.335662 7.961690 0.000000 5.363456 9.090324 4.768047 5.906841 3.458621 6.169659 3.943061 4.982297 5.410828 6.240856 7.060183 2.181318 6.668705 7.514796 3.440673 8.252177 1.095033 8.447070 2.183288 8.093311 10.422987 4.949279 6.056681 4.530361 6.423425 5.665584 4.978207 6.006165 7.221943 7.195875 2.490648 6.063665 6.830890 7.977707 4.329441 9.156238 0.000000 4.644432 4.568821 5.469860 3.941448 6.192047 3.447143 5.851992 6.293923 5.978475 4.912375 3.432779 7.525640 5.126056 2.168103 6.998774 2.180552 8.443613 1.096250 8.208323 5.526344 5.483749 6.335423 6.153319 7.346046 5.804480 5.763110 7.078512 5.953786 4.384762 4.330144 8.006255 6.095402 4.438678 2.473997 7.107340 2.523799 9.474310 0.000000 4.644977 7.536618 5.472122 6.190096 3.942486 5.854082 3.450269 6.294118 5.990680 4.930054 7.521216 3.432794 5.110905 7.000442 2.168630 8.437773 2.180940 8.205388 1.096014 6.309641 8.726536 6.328878 7.347188 6.159659 7.089953 5.776693 5.823744 4.457786 5.989079 8.001452 4.330334 4.293316 5.573189 7.117044 2.469356 9.467465 2.524751 9.100491 0.000000 4.155581 2.102536 7.028470 6.383432 6.395574 4.980905 4.995099 8.504601 7.228770 2.694686 7.347273 7.367949 2.182660 4.774852 4.810199 7.218658 7.251711 6.032205 6.071133 1.109310 2.648013 8.689721 9.074713 9.082662 7.871398 6.350653 7.881276 2.693433 2.675010 8.394380 8.412500 2.624589 3.087836 3.878196 3.921157 8.185302 8.222068 6.237959 6.283024 0.000000 4.726584 2.173918 7.509620 6.730546 6.810005 5.372772 5.467204 8.850708 8.048060 3.507181 7.563223 7.702008 2.191028 5.033366 5.233209 7.328939 7.540323 6.143519 6.388589 1.117914 2.867937 8.813452 9.467966 9.510075 8.702161 7.331007 8.749195 3.832345 3.707197 8.600916 8.725483 2.403010 2.628491 4.159752 4.386541 8.223415 8.460369 6.254489 6.549869 1.782521 0.000000 4.452432 1.029871 6.931588 5.750191 6.742171 4.423751 5.630461 8.202343 7.459705 3.547697 6.194885 7.921404 2.732171 3.486687 6.016953 5.574221 8.199402 4.235396 7.339291 2.080261 2.089035 8.187026 8.563023 9.060858 7.830138 6.818595 8.382121 4.373931 3.195909 7.271314 8.804847 3.651785 2.465915 2.494361 5.500979 6.314233 9.230129 4.050181 7.831265 2.971535 2.483763 0.000000 6.109466 2.120801 8.593228 7.412419 8.550749 6.082337 7.403651 9.946420 8.770896 5.005629 7.771770 9.804811 4.602909 5.017397 7.780104 6.987515 10.092867 5.577744 9.158234 3.433864 1.104248 10.102383 10.171975 10.785218 8.999440 7.968843 9.700563 5.565121 4.257709 8.850986 10.698833 5.523619 4.693374 3.959604 7.153192 7.604260 11.149047 5.111673 9.599753 3.677178 3.840832 2.389498 0.000000 5.702021 2.118901 8.398821 7.467796 8.146485 6.063857 6.867857 9.869317 8.415552 4.360806 8.117411 9.312871 4.114467 5.339537 7.013491 7.608638 9.425861 6.247961 8.357746 2.787359 1.105657 10.126224 10.210856 10.572211 8.789190 7.486338 9.215057 4.584359 3.691509 9.203589 10.284012 4.889876 4.621211 4.271186 6.249403 8.394678 10.452984 6.061434 8.677982 2.482543 3.306894 2.984852 1.783213 0.000000 6.373687 2.188430 9.106775 8.069910 8.759712 6.665638 7.469939 10.494211 9.403174 5.082926 8.629942 9.864399 4.279559 5.834339 7.524356 8.016334 9.907070 6.630605 8.811861 2.806605 1.116973 10.568986 10.890802 11.262336 9.819392 8.579205 10.238214 5.468763 4.649819 9.721133 10.843846 4.922840 4.541124 4.751385 6.721865 8.736069 10.899502 6.327279 9.063998 2.985573 2.734644 2.582729 1.798610 1.792796 0.000000 0.4215089 0.2385944 0.1635197 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= 253 253 253 253 253 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 15225 NPrTT= 76758 LenC2= 13664 LenP2D= 43500. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 5.20D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 253 253 253 253 253 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -846.330686396098 -846.443569035133 -0.112882639035 -846.670089240645 -0.226520205512 -846.159007191213 0.511082049432 -846.686469105917 -0.527461914704 -846.743336136999 -0.056867031082 -846.743802614828 -0.000466477829 -846.743833899283 -0.000031284455 -846.743841039032 -0.000007139749 -846.743848999565 -0.000007960533 -846.743849362510 -0.000000362945 -846.743849333059 0.000000029451 -846.743849634566 -0.000000301507 -846.743849656043 -0.000000021477 -846.743849656868 -0.000000000826 -846.743849657052 -0.000000000183 -846.743849657004 0.000000000047 -846.743849657 17 8.431876511886e+02 -5.298041619975e+03 1.942243058035e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072454. IVT= 221428 IEndB= 221428 NGot= 939524096 MDV= 381138503 LenX= 381138503 LenY= 381071498 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.15167890e-01 1.17820759e-01 3.23644213e-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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008287035 0.006187642 -0.007883644 0.004310864 0.001441203 -0.011538114 0.004771470 -0.001391558 0.001475740 0.012719042 0.001820689 0.001134622 0.009715577 -0.008328434 0.001040804 0.005549048 0.005521728 0.001395259 0.002344666 -0.007903610 0.001899561 0.002089996 -0.000608811 0.003239919 0.003155093 -0.001034605 -0.006426795 -0.006518014 -0.005679055 0.000599579 0.005613899 0.010828485 0.000122490 -0.001274217 -0.011994265 0.000293269 -0.008311889 0.006727471 0.004853997 -0.015218307 0.002122311 -0.003251863 -0.014157180 0.005698929 -0.001767353 0.009344659 -0.015979838 0.000897040 0.016719356 0.007985158 0.000360558 -0.011224991 0.001410085 -0.000531893 -0.010722857 0.005344320 -0.000509473 0.013854815 -0.000845253 0.001543242 -0.006051005 -0.007789863 -0.007702210 -0.003234682 0.000980235 0.003579046 -0.000315946 -0.007235804 -0.001968457 0.003754961 0.006173783 -0.002095541 0.000623598 -0.006842496 0.001294740 -0.003893866 0.001144983 -0.003297235 0.004282132 0.005422258 0.001237927 0.005655416 0.006642723 0.000707880 -0.001590364 -0.007094260 0.001045239 0.006731628 0.001625277 0.000145766 0.004762134 -0.004970288 0.000283896 0.004081218 0.005159157 0.003056994 0.002043551 -0.007944632 0.001625055 -0.004073529 0.005972629 -0.000786698 -0.006492843 -0.002269376 -0.000247039 0.002035380 -0.006447387 0.000188555 0.005249587 0.004269133 0.000076080 -0.005862643 -0.003027901 0.000741389 -0.003224166 0.005706358 0.000731037 -0.003172594 0.005324465 -0.005263069 -0.004695794 0.007202599 0.013375451 0.003511926 -0.010011932 0.002013519 -0.004743887 -0.004139046 -0.004015206 0.000682774 0.005393932 -0.002289456 -0.010536979 0.005432857 0.010615390 0.016719356 0.005996323 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -846.758703644081 -846.758724087061 -0.000020442979 -846.758723775046 0.000000312015 -846.758724220382 -0.000000445336 -846.758724232606 -0.000000012224 -846.758724236708 -0.000000004102 -846.758724236808 -0.000000000100 -846.758724236879 -0.000000000071 -846.758724236895 -0.000000000016 -846.758724237 9 8.422427951425e+02 -5.301722711906e+03 1.944768677159e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072454. IVT= 221428 IEndB= 221428 NGot= 939524096 MDV= 381138503 LenX= 381138503 LenY= 381071498 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.026283 -13.988345 -9.937778 -9.935806 -9.927161 -9.926326 -9.919375 -9.916296 -9.901553 -9.900284 -9.898146 -9.895849 -9.894052 -9.893163 -9.892241 -9.890751 -9.889182 -9.888303 -9.887628 -9.879183 -9.875041 -0.877038 -0.824652 -0.769093 -0.765707 -0.726402 -0.705814 -0.676035 -0.662304 -0.652339 -0.648952 -0.614988 -0.610317 -0.585207 -0.561106 -0.555967 -0.541882 -0.527140 -0.508544 -0.481322 -0.480054 -0.453124 -0.436152 -0.424177 -0.416393 -0.410140 -0.401575 -0.397968 -0.390437 -0.384333 -0.380730 -0.373097 -0.371902 -0.368654 -0.359409 -0.353349 -0.341296 -0.333087 -0.329039 -0.327634 -0.320014 -0.315403 -0.313916 -0.309906 -0.305027 -0.300318 -0.294908 -0.291423 -0.273559 -0.272167 -0.261504 -0.216210 -0.209838 -0.206676 -0.176302 -0.154747 -0.030078 -0.028280 -0.020478 -0.000413 0.051804 0.075990 0.089981 0.094366 0.097194 0.102084 0.103235 0.112428 0.116311 0.118716 0.120850 0.125795 0.129023 0.138882 0.142021 0.142763 0.147340 0.153579 0.157139 0.163401 0.165420 0.168431 0.171210 0.177997 0.180394 0.185940 0.188160 0.193353 0.196865 0.201188 0.202309 0.207143 0.210412 0.223155 0.229125 0.230041 0.245588 0.247023 0.249407 0.254375 0.254990 0.264630 0.266009 0.272094 0.281449 0.287551 0.291400 0.307399 0.308448 0.310877 0.321460 0.327907 0.333501 0.338981 0.343219 0.348928 0.351463 0.359245 0.362954 0.364416 0.373652 0.375985 0.381739 0.386203 0.391261 0.395530 0.398375 0.400382 0.408191 0.412014 0.416050 0.425101 0.429279 0.432235 0.436601 0.440358 0.450552 0.463762 0.468643 0.477710 0.485817 0.497335 0.502187 0.505292 0.510035 0.515278 0.533873 0.545557 0.565927 0.586731 0.593442 0.601230 0.605113 0.609345 0.617324 0.629654 0.637616 0.641494 0.651803 0.685172 0.689536 0.696564 0.715589 0.730620 0.740830 0.767200 0.775012 0.783688 0.798974 0.844863 0.864477 0.875037 0.909351 0.921647 0.931867 0.943475 0.953665 0.958215 0.967287 0.978108 0.989075 0.993689 1.008673 1.015913 1.025083 1.032089 1.052721 1.055135 1.069925 1.094746 1.098926 1.107991 1.121070 1.127572 1.132380 1.144990 1.158759 1.166703 1.172526 1.181434 1.190745 1.214770 1.228284 1.240458 1.259304 1.276686 1.279589 1.305920 1.364213 1.380896 1.413089 1.433490 1.478014 1.498945 1.514863 1.547411 1.643841 22.311414 22.414563 22.503792 22.553263 22.560377 22.593008 22.596705 22.608522 22.616898 22.623759 22.651020 22.669504 22.695244 22.702213 22.732299 22.736750 22.771113 22.805394 22.814016 31.487116 31.588425 22.045814 22.049882 15.954764 15.954772 15.957845 15.959269 15.958710 15.958710 15.953812 15.953811 15.957002 15.955441 15.954059 15.955502 15.954224 15.954200 15.955529 15.953639 15.955541 15.955884 15.956097 1.794426 1.756623 1.484099 1.503704 1.452176 1.461481 1.623786 1.640946 1.517316 1.619740 1.571228 1.355707 1.492197 1.445234 1.548970 1.351644 1.469032 1.413458 1.485852 1.192083 1.198128 1.172148 1.123949 1.383801 1.221870 1.234185 1.249494 1.191876 1.091036 1.130642 1.198783 1.343131 1.253304 1.088762 1.258241 1.228894 1.111216 1.229428 1.299087 1.233180 1.245564 1.234638 1.059259 1.172366 1.249433 1.311739 1.222867 1.411268 1.462456 1.317946 1.166487 1.195048 1.215142 1.635722 1.546099 1.395479 1.454339 1.432129 1.606242 1.171285 1.201859 1.129930 1.472385 1.307915 1.208143 1.519854 1.305764 1.244862 1.335295 1.296756 1.114705 1.150252 1.211164 1.214376 1.268620 1.187197 1.430012 1.231648 1.217677 1.353225 1.193324 1.212383 1.171446 1.198402 1.225507 1.345923 1.373169 1.264813 1.584023 1.373570 1.306530 1.369363 1.378440 1.569572 1.109488 1.456968 1.263311 1.168162 1.304530 1.305074 1.265992 1.313656 1.392455 1.423085 1.749099 1.637122 1.552780 1.526856 1.603380 1.574851 1.828923 1.813498 1.659620 1.439477 1.648537 1.667419 1.985148 1.726404 1.592738 1.753756 1.728383 1.773283 1.740910 1.944149 1.857867 2.118335 2.195834 1.784763 1.653136 1.864778 2.053694 1.957689 2.054738 1.913854 1.882551 2.082640 1.978431 2.073681 2.302932 1.908917 2.122580 2.072181 2.031565 2.018097 2.032032 1.967001 1.958418 1.798438 2.369542 1.826203 1.996474 2.132901 2.217996 2.000649 2.126679 3.285651 3.021215 2.582237 1.877058 2.326243 2.310386 2.331591 2.333475 2.790582 2.405681 2.023757 2.296771 2.386329 2.759675 2.589277 2.344936 2.947938 3.023776 2.887138 2.908327 2.828079 2.986339 2.888504 2.974506 2.982672 2.924255 2.898370 2.857372 2.813784 3.036717 2.650660 2.751324 2.661735 2.722167 2.619215 2.670525 2.612702 2.742861 2.658600 2.813281 2.784609 2.697156 2.829818 2.654510 2.675284 2.745528 2.882969 2.737390 2.777529 2.775751 2.962993 2.866039 2.957797 2.991735 3.072315 3.112229 3.301498 3.230976 3.048139 3.100605 4.047647 57.408418 57.408314 57.403240 57.401144 57.410252 57.403490 57.404146 57.401875 57.408019 57.390568 57.396671 57.379010 57.398026 57.398111 57.406595 57.405626 57.400136 57.384658 57.382980 80.073524 80.070279 8.422427951425D+02 PT14275.900S 2017-07-21T13:56:13.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.205267 -0.277315 0.052057 0.384251 0.385626 0.123967 0.131685 -0.754654 -0.743336 -0.468166 -0.404166 -0.403101 -0.466485 -0.347103 -0.356771 -0.295465 -0.295750 -0.280501 -0.274712 -0.396290 -0.637825 0.237534 0.220946 0.220927 0.224120 0.235324 0.224172 0.238921 0.277299 0.233930 0.233613 0.239325 0.238639 0.240072 0.238264 0.229326 0.229447 0.228950 0.229590 0.210014 0.199476 0.246766 0.230678 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0.24702 0.24941 0.25437 0.25499 0.26463 0.26601 0.27209 0.28145 0.28755 0.29140 0.30740 0.30845 0.31088 0.32146 0.32791 0.33350 0.33898 0.34322 0.34893 0.35146 0.35924 0.36295 0.36442 0.37365 0.37599 0.38174 0.38620 0.39126 0.39553 0.39838 0.40038 0.40819 0.41201 0.41605 0.42510 0.42928 0.43224 0.43660 0.44036 0.45055 0.46376 0.46864 0.47771 0.48582 0.49734 0.50219 0.50529 0.51004 0.51528 0.53387 0.54556 0.56593 0.58673 0.59344 0.60123 0.60511 0.60935 0.61732 0.62965 0.63762 0.64149 0.65180 0.68517 0.68954 0.69656 0.71559 0.73062 0.74083 0.76720 0.77501 0.78369 0.79897 0.84486 0.86448 0.87504 0.90935 0.92165 0.93187 0.94348 0.95367 0.95822 0.96729 0.97811 0.98908 0.99369 1.00867 1.01591 1.02508 1.03209 1.05272 1.05513 1.06992 1.09475 1.09893 1.10799 1.12107 1.12757 1.13238 1.14499 1.15876 1.16670 1.17253 1.18143 1.19074 1.21477 1.22828 1.24046 1.25930 1.27669 1.27959 1.30592 1.36421 1.38090 1.41309 1.43349 1.47801 1.49895 1.51486 1.54741 1.64384 22.31141 22.41456 22.50379 22.55326 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1.17241 0.10305 0.06766 0.39649 1.15937 0.83105 0.83394 0.75087 1.02020 0.95554 1.06280 0.24515 0.19026 0.26248 1.17434 0.81382 0.71711 0.60684 0.86579 0.86090 0.85627 0.00319 0.06279 0.00742 1.17435 0.81384 0.74836 0.41039 0.88538 0.90462 0.80458 -0.18823 -0.07637 0.17634 1.17435 0.81383 0.74842 0.41288 0.89599 0.89309 0.80496 -0.13516 -0.12467 0.17449 1.17436 0.81384 0.75800 0.37222 0.95124 0.82152 0.80710 -0.11750 0.04063 0.19867 1.17435 0.81386 0.75859 0.36548 0.87818 0.89666 0.80685 -0.00638 -0.07635 0.19540 1.17423 0.81425 0.72301 0.72587 0.87906 0.91678 0.91582 0.17561 0.21821 0.23779 1.17429 0.81419 0.72503 0.70962 0.92668 0.92387 0.84017 0.23914 0.22283 0.12908 1.17429 0.81422 0.73072 0.67519 0.79320 0.94966 0.89951 0.05945 0.24080 0.14425 1.17436 0.81400 0.74976 0.56833 0.93974 0.90611 0.77618 0.15708 0.05568 0.24775 1.17436 0.81400 0.74995 0.56882 0.92995 0.91583 0.77577 0.19572 0.01788 0.24528 1.17429 0.81418 0.72497 0.62759 0.85408 0.92628 0.88123 0.04361 0.25124 0.12414 1.17431 0.81400 0.74612 0.55421 0.93071 0.91046 0.79650 0.17818 0.01827 0.26480 1.17431 0.81405 0.74667 0.53287 0.93241 0.89980 0.80587 0.11741 0.05618 0.26761 1.17437 0.81414 0.74867 0.53902 0.90833 0.92104 0.78792 -0.01150 0.15920 0.25211 1.17437 0.81414 0.74867 0.53869 0.91408 0.91463 0.78914 0.07851 0.06621 0.25174 1.17440 0.81409 0.75177 0.55765 0.92787 0.91104 0.76822 0.06057 0.06552 0.23884 1.17440 0.81409 0.75179 0.55703 0.90856 0.93007 0.76903 -0.01150 0.13838 0.23644 1.17436 0.81424 0.73029 0.63456 0.87949 0.80435 0.93525 0.10256 0.07306 0.22953 1.17429 0.81444 0.73390 0.68022 0.81680 0.94422 0.91337 0.11048 0.22785 0.20411 0.50989 0.25686 0.51307 0.27287 0.51309 0.27352 0.51086 0.27120 0.51165 0.24920 0.51095 0.27209 0.51626 0.25451 0.51183 0.22226 0.51908 0.25151 0.51898 0.25101 0.51507 0.26422 0.51198 0.25012 0.51365 0.20431 0.52010 0.24590 0.51670 0.26122 0.51657 0.26037 0.51709 0.26282 0.51690 0.26201 0.51529 0.27897 0.51343 0.28422 0.50603 0.23456 0.51271 0.26324 0.51288 0.25977 0.51083 0.29444 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 N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.226703 -0.311677 0.031532 0.346743 0.341806 0.179902 0.193364 -0.780639 -0.704909 -0.481298 -0.389003 -0.387550 -0.421614 -0.387562 -0.347176 -0.293289 -0.290186 -0.269979 -0.268276 -0.377689 -0.619680 0.233254 0.214058 0.213390 0.217939 0.239142 0.216963 0.229231 0.265913 0.229409 0.230005 0.220703 0.237899 0.282036 0.234000 0.222081 0.223064 0.220084 0.221089 0.205737 0.202347 0.259413 0.224048 0.227352 0.194725 0.00000 -9.84677308e-01 2.67551132e-01 5.20922800e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5028 0.6800 0.1324 2.5969 -105.8862 -121.7243 -131.6496 -3.5650 -1.0164 -1.5190 13.8671 -1.9709 -11.8962 -3.5650 -1.0164 -1.5190 -25.3698 -6.0179 -37.2421 2.8583 -9.7465 2.4317 -2.1479 -2.5759 4.8996 8.5948 -5185.7875 -2931.7682 -518.4636 -28.2552 -74.2488 -75.5670 -33.9601 -89.0527 -26.2127 -1395.9347 -1020.7132 -651.1663 -5.8655 -5.0113 -48.5000 0 -846.7587242 4.407E-9 3.318E-5 10.3098744,-1.4653385,-8.8445359,-2.6504645,-0.7556659,-1.1293586 C01 [X(C19H24N2)] -0.9846773 0.2675511 0.0520923 @ -0.000017914 -0.000005764 0.000023572 -0.000039060 0.000027667 0.000063903 -0.000088891 -0.000070371 0.000025896 -0.000049654 0.000011685 0.000119236 -0.000009212 0.000038645 -0.000018166 0.000040683 0.000070016 -0.000102234 0.000020516 -0.000053118 -0.000029809 0.000007489 0.000088226 0.000045458 -0.000015803 0.000004103 0.000015258 0.000102406 0.000033372 0.000002043 -0.000029289 -0.000015142 -0.000028009 -0.000003693 0.000042753 0.000005645 -0.000004177 -0.000050951 0.000028428 0.000024483 -0.000043841 0.000030519 0.000048436 0.000029940 0.000021801 0.000055011 -0.000025140 -0.000002749 0.000063838 -0.000049286 -0.000019084 -0.000086653 0.000007750 0.000013160 -0.000079121 0.000030099 -0.000010985 -0.000013469 -0.000023142 -0.000059694 0.000065441 -0.000005819 0.000034014 0.000043448 -0.000005267 -0.000020551 0.000030111 -0.000011577 -0.000027741 0.000015400 -0.000032892 -0.000011626 -0.000011912 0.000005158 -0.000004401 0.000004530 0.000006945 -0.000019625 0.000020451 0.000024878 0.000015508 -0.000018994 -0.000025155 -0.000017712 -0.000033889 0.000020804 -0.000011340 -0.000000789 -0.000002083 -0.000022945 0.000010028 0.000003582 -0.000003059 0.000012110 -0.000029638 0.000012141 -0.000000459 0.000015432 -0.000012873 -0.000020029 -0.000013331 -0.000000211 0.000008497 0.000011366 -0.000008367 0.000009080 -0.000005769 -0.000000398 -0.000002040 0.000002659 0.000004001 0.000012633 -0.000001035 -0.000004786 -0.000000483 0.000000950 0.000003113 -0.000009950 0.000007339 0.000011183 -0.000018564 0.000001080 -0.000005947 -0.000007591 0.000010908 -0.000027035 -0.000015780 -0.000008477 -0.000010969 -0.000005664 -0.000006859 0.000005246 -0.000011510 -0.000010700 0.000000188 256.2166999999999 AuxInfo=1/0/N:8,9,21,16,17,18,19,13,11,12,14,15,20,10,4,5,6,7,3,2,1/E:(1,2)(4,5)(6,7)(9,10)(11,12)(15,16)(17,18)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3/rA:45NNCC3C3C3C3CCCC3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s1s5;s3;s3;s1;s4;s5;s10;s6;s7;s11;s12;s14s16;s15s17;s2s13;s2;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s20;s2;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000145765 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C19H24N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 256.2166999999999 0 1 AuxInfo=1/0/N:8,9,21,16,17,18,19,13,11,12,14,15,20,10,4,5,6,7,3,2,1/E:(1,2)(4,5)(6,7)(9,10)(11,12)(15,16)(17,18)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3/rA:45NNCC3C3C3C3CCCC3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s1s5;s3;s3;s1;s4;s5;s10;s6;s7;s11;s12;s14s16;s15s17;s2s13;s2;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s20;s2;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21406.inp" -scrdir="/scratch/" chk=000145765-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 000145765 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 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000225 0.000068 0.059300 0.020239 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.898519e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1667.9525313911 258 600 258 76 76 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 45 45 45 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 0 256.2166999999999 AuxInfo=1/0/N:8,9,21,16,17,18,19,13,11,12,14,15,20,10,4,5,6,7,3,2,1/E:(1,2)(4,5)(6,7)(9,10)(11,12)(15,16)(17,18)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3/rA:45NNCC3C3C3C3CCCC3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s1s5;s3;s3;s1;s4;s5;s10;s6;s7;s11;s12;s14s16;s15s17;s2s13;s2;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s20;s2;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.267075 0.000000 2.876160 6.934416 0.000000 2.464908 5.882634 1.540455 0.000000 2.464706 6.671197 1.540231 2.504309 0.000000 1.423939 4.477392 2.554502 1.431647 2.865746 0.000000 1.421447 5.453732 2.554207 2.862979 1.432088 2.457504 0.000000 4.353927 8.312984 1.546676 2.566537 2.566880 3.872316 3.871905 0.000000 3.350927 7.283801 1.571511 2.506801 2.507067 3.204961 3.207996 2.525284 0.000000 1.478029 3.111272 4.337648 3.809686 3.815285 2.500590 2.507849 5.830269 4.600921 0.000000 3.743502 6.490109 2.592065 1.412361 3.785161 2.444244 4.250392 2.951499 3.420395 4.944499 0.000000 3.743187 7.847919 2.591717 3.785299 1.412297 4.253714 2.445426 2.952204 3.420233 4.952886 4.924828 0.000000 2.558863 2.487000 5.327734 4.650117 4.647846 3.332976 3.326505 6.689844 5.904092 1.554699 5.636663 5.633129 0.000000 2.479367 3.700591 3.860452 2.468403 4.276925 1.424238 3.740021 5.031656 4.393137 2.879420 2.810664 5.647155 3.378450 0.000000 2.478982 5.739082 3.857976 4.271984 2.464121 3.740153 1.423528 5.026825 4.399410 2.897459 5.640514 2.804912 3.367884 4.867071 0.000000 4.267358 5.992998 3.891376 2.470649 4.939795 2.844442 5.102149 4.362585 4.567826 5.157002 1.413234 6.162920 5.667481 2.447809 6.441684 0.000000 4.268743 8.050674 3.892329 4.940312 2.471886 5.106919 2.848112 4.363137 4.571438 5.171078 6.162541 1.413432 5.662616 6.449113 2.444495 7.306196 0.000000 3.765423 4.650567 4.375921 2.845417 5.128928 2.459235 4.889005 5.223520 4.949295 4.289156 2.433774 6.460205 4.678202 1.409869 6.110463 1.410961 7.424267 0.000000 3.767093 7.096070 4.377876 5.128438 2.846602 4.892894 2.463334 5.223794 4.958180 4.306460 6.458003 2.433203 4.668580 6.114971 1.409272 7.421419 1.410618 7.268950 0.000000 3.869259 1.482128 6.705450 5.909528 6.123029 4.506068 4.775403 8.110480 7.118014 2.556840 6.769864 7.133307 1.542991 4.168023 4.728439 6.556733 7.106245 5.356000 6.010506 0.000000 5.610837 1.477265 8.279182 7.221689 8.052188 5.823433 6.807814 9.684632 8.483409 4.360195 7.765439 9.232926 3.831889 4.955544 7.017585 7.152367 9.390925 5.760102 8.367302 2.493611 0.000000 4.636473 8.411176 2.208741 2.858005 2.858047 4.109560 4.107380 1.104878 3.511309 6.095674 3.074662 3.075227 6.718861 5.182229 5.172428 4.399247 4.397699 5.297486 5.293023 8.179667 9.833300 0.000000 4.958974 8.703217 2.195475 2.825474 3.523029 4.234018 4.719422 1.103692 2.755863 6.406181 2.745630 4.030774 7.330144 5.202286 5.969157 4.088236 5.443946 5.139757 6.267701 8.671490 10.022206 1.792791 0.000000 4.960617 9.097327 2.196315 3.523401 2.828082 4.720952 4.237220 1.103821 2.756060 6.410314 4.030087 2.748945 7.331163 5.973638 5.202122 5.443030 4.092112 6.266878 5.144740 8.777337 10.460803 1.793276 1.765906 0.000000 4.089907 7.702021 2.210940 2.754977 3.479139 3.612791 4.183986 2.765093 1.105680 5.293099 3.227872 4.392342 6.602178 4.562773 5.445898 4.285396 5.618547 4.835888 6.048874 7.730213 8.841788 3.790290 2.534480 3.099020 0.000000 2.809822 6.522902 2.221126 2.743088 2.742558 2.919240 2.922468 3.500283 1.104114 3.829109 3.812905 3.811544 5.259992 4.026282 4.035400 4.733132 4.736109 4.800068 4.809755 6.350465 7.644705 4.384007 3.778150 3.778355 1.790220 0.000000 4.092087 8.153487 2.210994 3.479091 2.757201 4.182947 3.619759 2.763914 1.105687 5.298579 4.391659 3.229397 6.603595 5.441269 4.574197 5.614671 4.292204 6.040778 4.850085 7.851451 9.345858 3.789385 3.097644 2.533341 1.800185 1.791024 0.000000 2.105134 3.758692 4.736582 4.523566 4.019814 3.364186 2.663864 6.246608 4.776649 1.105216 5.768542 4.980993 2.192282 3.912694 2.645129 6.114868 4.986483 5.314715 3.975594 2.955397 4.807342 6.603536 6.885595 6.663264 5.570699 3.904984 5.288418 0.000000 2.105830 2.658088 4.738307 3.999392 4.534161 2.633361 3.378434 6.243372 4.796340 1.102959 4.948266 5.784240 2.168509 2.576198 3.943973 4.935473 6.140137 3.910315 5.346506 2.613136 3.759635 6.591317 6.654584 6.893763 5.298305 3.935149 5.601860 1.771255 0.000000 4.628188 7.581469 2.805887 2.169388 4.144130 3.437682 4.903271 2.567996 3.613012 5.922733 1.094100 5.071144 6.637851 3.904650 6.277879 2.163200 6.406959 3.419302 6.918239 7.826422 8.858981 2.654380 2.061407 3.611519 3.263089 4.265481 4.427820 6.680532 5.977878 0.000000 4.627424 8.784375 2.804182 4.144068 2.168637 4.905965 3.438205 2.568206 3.609391 5.929300 5.071377 1.094035 6.635475 6.284989 3.898864 6.408092 2.162961 6.920976 3.418588 8.146667 10.183326 2.656731 3.611954 2.062766 4.425990 4.260861 3.258991 6.004809 6.692799 4.978999 0.000000 2.988308 3.425202 5.580389 5.145128 4.620673 3.979719 3.283990 6.871779 6.241905 2.204195 6.232798 5.364539 1.105575 4.284761 2.890723 6.431059 5.139785 5.574257 4.019935 2.178534 4.655803 6.831611 7.640234 7.402211 7.063722 5.658766 6.800669 2.448437 3.074041 7.157420 6.407955 0.000000 2.680168 2.652677 5.138431 4.256662 4.613162 3.021917 3.493424 6.370311 5.938223 2.188169 5.056991 5.638694 1.107570 2.883704 3.793762 4.976657 5.829929 4.016459 5.024896 2.178331 4.103926 6.263204 6.963112 7.123503 6.550797 5.449538 6.724403 3.082869 2.658125 6.053667 6.553920 1.770532 0.000000 2.732687 2.630825 4.740478 3.466281 4.927039 2.195383 4.103533 6.013822 5.161331 2.526476 3.904809 6.273661 2.805834 1.094315 5.001816 3.430069 6.895496 2.162090 6.345270 3.263999 3.861291 6.165653 6.245650 6.904828 5.404350 4.608937 6.168175 3.568625 2.007132 4.998695 7.025920 3.848880 2.440053 0.000000 2.730872 5.117843 4.738640 4.918618 3.460810 4.099244 2.191744 6.007223 5.176961 2.548084 6.261714 3.897048 2.778340 4.994375 1.092447 6.880874 3.423467 6.333226 2.156730 3.948960 6.299372 6.148945 6.899637 6.246144 6.181688 4.631289 5.427555 2.106082 3.609170 7.013912 4.990931 2.158672 3.452964 4.887137 0.000000 5.362164 6.812651 4.767627 3.457657 5.906503 3.939533 6.164889 4.982117 5.408332 6.226268 2.180913 7.060744 6.673263 3.443370 7.506679 1.095176 8.251947 2.183637 8.443586 7.488926 7.888110 4.950795 4.527179 6.055922 4.973007 5.663827 6.420183 7.195565 5.953054 2.490582 7.197455 7.448604 5.923947 4.335663 7.961691 0.000000 5.363456 9.090325 4.768048 5.906841 3.458622 6.169659 3.943062 4.982297 5.410829 6.240856 7.060183 2.181318 6.668705 7.514796 3.440673 8.252178 1.095034 8.447070 2.183289 8.093311 10.422987 4.949280 6.056682 4.530361 6.423426 5.665584 4.978207 6.006166 7.221943 7.195876 2.490649 6.063665 6.830890 7.977707 4.329441 9.156239 0.000000 4.644431 4.568821 5.469860 3.941448 6.192047 3.447142 5.851991 6.293923 5.978475 4.912374 3.432778 7.525640 5.126056 2.168103 6.998774 2.180553 8.443612 1.096250 8.208322 5.526344 5.483749 6.335422 6.153319 7.346046 5.804480 5.763109 7.078512 5.953786 4.384762 4.330143 8.006254 6.095402 4.438678 2.473997 7.107340 2.523799 9.474310 0.000000 4.644977 7.536618 5.472122 6.190095 3.942486 5.854082 3.450269 6.294118 5.990680 4.930053 7.521216 3.432794 5.110905 7.000442 2.168630 8.437772 2.180940 8.205387 1.096014 6.309641 8.726536 6.328878 7.347188 6.159659 7.089953 5.776693 5.823744 4.457786 5.989079 8.001451 4.330334 4.293316 5.573189 7.117043 2.469356 9.467465 2.524751 9.100491 0.000000 4.155581 2.102536 7.028470 6.383432 6.395574 4.980905 4.995099 8.504600 7.228770 2.694686 7.347272 7.367949 2.182659 4.774851 4.810198 7.218658 7.251710 6.032204 6.071133 1.109310 2.648013 8.689720 9.074713 9.082662 7.871398 6.350652 7.881276 2.693433 2.675010 8.394379 8.412500 2.624589 3.087836 3.878196 3.921156 8.185303 8.222067 6.237959 6.283023 0.000000 4.726584 2.173918 7.509620 6.730546 6.810005 5.372771 5.467203 8.850708 8.048059 3.507180 7.563222 7.702008 2.191027 5.033366 5.233208 7.328938 7.540322 6.143518 6.388588 1.117914 2.867937 8.813451 9.467966 9.510074 8.702160 7.331007 8.749195 3.832345 3.707196 8.600915 8.725482 2.403010 2.628491 4.159752 4.386541 8.223415 8.460369 6.254488 6.549869 1.782521 0.000000 4.452432 1.029872 6.931588 5.750191 6.742171 4.423751 5.630460 8.202343 7.459705 3.547697 6.194885 7.921404 2.732171 3.486687 6.016953 5.574221 8.199402 4.235395 7.339291 2.080261 2.089036 8.187026 8.563023 9.060858 7.830138 6.818594 8.382121 4.373932 3.195909 7.271314 8.804846 3.651786 2.465915 2.494361 5.500979 6.314233 9.230129 4.050180 7.831265 2.971536 2.483763 0.000000 6.109466 2.120801 8.593228 7.412419 8.550749 6.082337 7.403651 9.946420 8.770896 5.005629 7.771770 9.804812 4.602909 5.017397 7.780103 6.987515 10.092867 5.577744 9.158234 3.433864 1.104248 10.102383 10.171975 10.785219 8.999441 7.968843 9.700563 5.565122 4.257709 8.850986 10.698833 5.523620 4.693374 3.959604 7.153192 7.604261 11.149047 5.111673 9.599753 3.677178 3.840832 2.389498 0.000000 5.702020 2.118900 8.398820 7.467796 8.146485 6.063856 6.867857 9.869317 8.415552 4.360806 8.117410 9.312872 4.114466 5.339537 7.013490 7.608638 9.425860 6.247961 8.357745 2.787359 1.105656 10.126223 10.210856 10.572211 8.789190 7.486337 9.215057 4.584359 3.691509 9.203588 10.284012 4.889876 4.621210 4.271186 6.249403 8.394679 10.452984 6.061433 8.677982 2.482544 3.306894 2.984851 1.783213 0.000000 6.373687 2.188429 9.106775 8.069910 8.759712 6.665638 7.469939 10.494211 9.403174 5.082926 8.629942 9.864399 4.279558 5.834338 7.524356 8.016334 9.907070 6.630604 8.811860 2.806605 1.116973 10.568985 10.890802 11.262336 9.819392 8.579204 10.238215 5.468763 4.649818 9.721132 10.843846 4.922841 4.541124 4.751385 6.721865 8.736069 10.899502 6.327279 9.063998 2.985573 2.734644 2.582729 1.798609 1.792796 0.000000 C19H24N2 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 0 256.2166999999999 AuxInfo=1/0/N:8,9,21,16,17,18,19,13,11,12,14,15,20,10,4,5,6,7,3,2,1/E:(1,2)(4,5)(6,7)(9,10)(11,12)(15,16)(17,18)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3/rA:45NNCC3C3C3C3CCCC3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s1s5;s3;s3;s1;s4;s5;s10;s6;s7;s11;s12;s14s16;s15s17;s2s13;s2;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s20;s2;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4215089 0.2385944 0.1635197 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= 15225 NPrTT= 76758 LenC2= 13664 LenP2D= 43500. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 5.20D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 253 253 253 253 253 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -846.378332376128 -846.479066633815 -0.100734257688 -846.684093399051 -0.205026765236 -846.135744601038 0.548348798014 -846.696319222919 -0.560574621882 -846.758199069189 -0.061879846270 -846.758756301012 -0.000557231823 -846.758797694919 -0.000041393906 -846.758808632230 -0.000010937311 -846.758711388173 0.000097244057 -846.758711764182 -0.000000376009 -846.758711813638 -0.000000049456 -846.758712108942 -0.000000295304 -846.758712142644 -0.000000033701 -846.758712143513 -0.000000000869 -846.758712143625 -0.000000000112 -846.758712143669 -0.000000000044 -846.758712143670 0.000000000000 -846.758712144 18 8.422429168148e+02 -5.301722781178e+03 1.944768620829e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=567072886. IVT= 221860 IEndB= 221860 NGot= 939524096 MDV= 381138071 LenX= 381138071 LenY= 381071066 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= 33411 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523384 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=566864170. 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.38D-14 1.00D-09 XBig12= 5.63D+02 1.33D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.38D-14 1.00D-09 XBig12= 1.18D+02 1.70D+00. 135 vectors produced by pass 2 Test12= 1.38D-14 1.00D-09 XBig12= 3.66D-01 4.77D-02. 135 vectors produced by pass 3 Test12= 1.38D-14 1.00D-09 XBig12= 9.79D-05 6.74D-04. 70 vectors produced by pass 4 Test12= 1.38D-14 1.00D-09 XBig12= 1.58D-08 1.02D-05. 6 vectors produced by pass 5 Test12= 1.38D-14 1.00D-09 XBig12= 1.57D-12 1.00D-07. 2 vectors produced by pass 6 Test12= 1.38D-14 1.00D-09 XBig12= 1.04D-15 2.17D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 618 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 222.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 262.871 -19.560 272.512 -6.214 -3.635 131.077 461.010 -34.474 516.047 -23.954 -16.073 221.672 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5067.200S 2017-07-21T14:17:28.000+02:00 -14.02629 -13.98836 -9.93778 -9.93581 -9.92716 -9.92633 -9.91937 -9.91630 -9.90154 -9.90028 -9.89815 -9.89584 -9.89405 -9.89316 -9.89223 -9.89075 -9.88918 -9.88830 -9.88763 -9.87917 -9.87504 -0.87704 -0.82466 -0.76909 -0.76571 -0.72640 -0.70582 -0.67604 -0.66230 -0.65234 -0.64895 -0.61499 -0.61031 -0.58521 -0.56111 -0.55597 -0.54188 -0.52714 -0.50854 -0.48132 -0.48005 -0.45313 -0.43615 -0.42418 -0.41639 -0.41014 -0.40157 -0.39797 -0.39044 -0.38433 -0.38073 -0.37310 -0.37190 -0.36865 -0.35941 -0.35335 -0.34130 -0.33309 -0.32904 -0.32763 -0.32002 -0.31540 -0.31392 -0.30991 -0.30503 -0.30032 -0.29491 -0.29142 -0.27356 -0.27217 -0.26150 -0.21621 -0.20984 -0.20668 -0.17631 -0.15475 -0.03007 -0.02828 -0.02048 -0.00041 0.05179 0.07599 0.08998 0.09438 0.09719 0.10208 0.10323 0.11243 0.11631 0.11871 0.12086 0.12580 0.12903 0.13889 0.14202 0.14276 0.14734 0.15358 0.15714 0.16340 0.16542 0.16843 0.17120 0.17799 0.18039 0.18595 0.18816 0.19334 0.19686 0.20118 0.20232 0.20714 0.21041 0.22315 0.22912 0.23004 0.24561 0.24703 0.24940 0.25437 0.25498 0.26462 0.26602 0.27209 0.28145 0.28756 0.29139 0.30737 0.30845 0.31090 0.32147 0.32790 0.33352 0.33899 0.34322 0.34895 0.35146 0.35926 0.36297 0.36440 0.37366 0.37599 0.38173 0.38621 0.39128 0.39553 0.39838 0.40036 0.40823 0.41204 0.41606 0.42511 0.42930 0.43225 0.43662 0.44036 0.45055 0.46378 0.46866 0.47773 0.48581 0.49733 0.50217 0.50531 0.51002 0.51528 0.53386 0.54555 0.56591 0.58671 0.59343 0.60123 0.60515 0.60935 0.61729 0.62966 0.63761 0.64149 0.65181 0.68518 0.68951 0.69658 0.71557 0.73059 0.74083 0.76718 0.77501 0.78367 0.79897 0.84487 0.86448 0.87502 0.90935 0.92165 0.93186 0.94348 0.95362 0.95822 0.96728 0.97810 0.98908 0.99369 1.00867 1.01593 1.02509 1.03209 1.05273 1.05513 1.06993 1.09475 1.09893 1.10799 1.12107 1.12756 1.13239 1.14498 1.15875 1.16671 1.17253 1.18142 1.19076 1.21478 1.22829 1.24046 1.25932 1.27669 1.27959 1.30593 1.36421 1.38089 1.41310 1.43347 1.47800 1.49894 1.51486 1.54741 1.64384 22.31141 22.41456 22.50379 22.55326 22.56038 22.59301 22.59671 22.60852 22.61690 22.62376 22.65102 22.66950 22.69525 22.70221 22.73230 22.73675 22.77112 22.80540 22.81402 31.48711 31.58842 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 N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.226742 -0.311620 0.031853 0.346692 0.341707 0.179632 0.193556 -0.780674 -0.705041 -0.481181 -0.389053 -0.387468 -0.421695 -0.387435 -0.347192 -0.293257 -0.290220 -0.269963 -0.268269 -0.377694 -0.619687 0.233238 0.214071 0.213373 0.217937 0.239176 0.216964 0.229147 0.265935 0.229417 0.229992 0.220699 0.237910 0.282051 0.233955 0.222058 0.223070 0.220078 0.221082 0.205727 0.202346 0.259415 0.224046 0.227348 0.194714 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 N N C C C C C C C C C C C C C C C C C C C -0.226742 -0.052205 0.031853 0.346692 0.341707 0.179632 0.193556 -0.119992 -0.030964 0.013901 -0.159635 -0.157475 0.036913 -0.105384 -0.113237 -0.071199 -0.067150 -0.049885 -0.047186 0.030379 0.026421 0.00000 -9.63179395e-01 -3.31605791e-01 -8.09808564e-02 2.62870989e+02 -1.95595690e+01 2.72512085e+02 -6.21358738e+00 -3.63490079e+00 1.31076911e+02 -11.1312 -5.6651 -0.0003 0.0002 0.0005 3.6348 27.0860 35.6457 54.6210 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.7610 35.5886 54.5953 74.3134 91.3117 123.0140 131.9863 141.2873 172.9523 189.1986 221.2374 227.5823 239.0664 268.6214 277.2814 291.7505 306.7141 330.2540 345.8353 362.4238 377.0330 394.9379 409.9403 434.0683 460.7459 477.6456 526.7989 538.6863 543.5858 581.3629 588.8463 609.0854 634.5347 669.1323 684.0474 740.6490 745.4158 754.2266 755.7398 759.6752 775.0315 791.7196 841.1557 858.8094 866.4075 875.0871 894.3082 925.0429 928.5723 940.3159 944.2941 966.0882 977.7115 999.6276 1029.8006 1035.2907 1043.9414 1049.6309 1052.4844 1066.4659 1081.3714 1105.9218 1109.8429 1116.4854 1126.3243 1146.4736 1156.2515 1163.5442 1177.8073 1185.2928 1222.9429 1237.1019 1242.3619 1246.3232 1266.1074 1278.4337 1298.2376 1307.9481 1319.2751 1356.6493 1360.2676 1366.5683 1371.5064 1381.5843 1387.3202 1395.6094 1434.2383 1441.3415 1442.4537 1448.4188 1459.8555 1461.9919 1465.8381 1475.3558 1476.2193 1483.6852 1486.5167 1494.3581 1494.8296 1508.3153 1517.9429 1576.6648 1593.8031 1600.6625 1619.5618 2875.4194 2886.2731 2973.4085 2987.1514 2989.4067 2998.8321 3012.2881 3018.5341 3047.1534 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