Gaussian 09 GINC-KIMIK2132 CBGUSER 000029437 EM64L-G09RevD.01 3-May-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 268.2273999999999 0 1 AuxInfo=1/0/N:19,22,20,21,15,5,16,17,18,13,4,6,10,8,14,12,9,7,3,11,2,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.3,15.3,16.3,17.3,18.3,20.3/rA:44NNCCCCC3CC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s1s5;s3;s1;s7;s2s7;s2s9;s8;s9;s11;s13;s14s15;s12;s12;s14;s17;s18;s20s21;s3;s4;s4;s5;s5;s6;s6;s8;s8;s10;s2;s13;s15;s16;s17;s18;s19;s19;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29604.inp" -scrdir="/scratch/" chk=000029437.chk nprocshared=8 mem=31GB #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 000029437 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 14 14 12 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 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 19 20 20 21 21 22 3 6 8 10 11 33 4 7 23 5 24 25 6 26 27 28 29 9 10 12 30 31 11 13 32 14 17 18 15 34 16 19 16 35 36 20 37 21 38 39 40 41 22 42 22 43 44 1.4764 1.4635 1.4575 1.369 1.3767 1.0104 1.5379 1.5069 1.0981 1.5216 1.095 1.0972 1.5156 1.094 1.0971 1.0975 1.0939 1.4224 1.3754 1.4995 1.0986 1.0974 1.3966 1.409 1.0813 1.3994 1.391 1.3909 1.3997 1.0861 1.3979 1.4921 1.3935 1.0868 1.0878 1.3948 1.0864 1.395 1.0866 1.095 1.0935 1.095 1.3948 1.0861 1.3948 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 6 10 10 11 1 1 1 4 4 7 3 3 3 5 5 24 4 4 4 6 6 26 1 1 1 5 5 28 3 3 9 1 1 1 12 12 30 7 7 11 2 2 7 2 2 9 8 8 17 9 9 15 11 11 16 13 13 16 14 14 15 12 12 20 12 12 21 14 14 14 39 39 40 17 17 22 18 18 22 20 20 21 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 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 19 19 19 20 20 20 21 21 21 22 22 22 6 8 8 11 33 33 4 7 23 7 23 23 5 24 25 24 25 25 6 26 27 26 27 27 5 28 29 28 29 29 9 10 10 12 30 31 30 31 31 11 13 13 7 32 32 9 14 14 17 18 18 15 34 34 16 19 19 16 35 35 15 36 36 20 37 37 21 38 38 39 40 41 40 41 41 22 42 42 22 43 43 21 44 44 106.5158 113.3309 112.0354 110.1762 124.5679 125.2559 105.0496 110.245 110.5174 113.4706 107.413 110.015 105.0361 114.5328 109.3807 111.1301 109.1353 107.5382 103.4265 112.2117 109.8902 112.5951 110.5056 108.1722 102.0613 112.3588 113.6436 109.4488 109.065 109.9128 126.4872 125.7364 107.7763 109.0049 111.915 110.5539 110.0556 109.1904 106.0669 107.039 134.1958 118.7652 107.8982 120.387 131.7148 107.1103 130.221 122.6687 119.7068 119.7176 120.5756 119.1999 121.1281 119.672 117.5465 122.8497 119.6038 120.7851 119.5107 119.7042 121.0346 120.0237 118.9417 119.7121 121.3169 118.9619 119.7032 120.9524 119.3443 110.0605 112.6423 110.0776 107.6373 108.7212 107.5805 120.002 120.0059 119.9917 120.0042 120.0039 119.9919 120.0029 119.9975 119.9996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 6 6 6 8 8 8 3 3 3 8 8 8 3 3 3 6 6 6 11 11 33 33 10 10 33 33 1 1 1 7 7 7 23 23 23 1 1 4 4 23 23 3 3 3 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 3 3 10 10 3 3 9 9 1 1 30 30 31 31 7 7 13 13 7 7 11 11 2 2 9 9 8 8 18 18 8 8 17 17 9 9 34 34 11 11 19 19 11 11 11 16 16 16 13 13 35 35 12 12 37 37 12 12 38 38 17 17 42 42 18 18 43 43 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 3 3 3 3 3 3 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 11 11 11 11 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 12 12 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 19 19 19 19 19 19 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 4 7 23 4 7 23 5 28 29 5 28 29 12 30 31 12 30 31 7 32 7 32 9 14 9 14 5 24 25 5 24 25 5 24 25 9 10 9 10 9 10 6 26 27 6 26 27 6 26 27 1 28 29 1 28 29 1 28 29 11 13 11 13 2 32 2 32 17 18 17 18 17 18 2 14 2 14 15 34 15 34 16 19 16 19 20 37 20 37 21 38 21 38 16 35 16 35 15 36 15 36 39 40 41 39 40 41 14 36 14 36 22 42 22 42 22 43 22 43 21 44 21 44 20 44 20 44 -26.0786 -148.6771 89.4839 -149.7247 87.6769 -34.1622 41.4411 -75.6914 158.71 165.8886 48.756 -76.8426 -179.4378 58.5895 -59.4087 59.9941 -61.9787 -179.9769 -0.0106 179.9476 -179.9947 -0.0364 0.0113 -179.9955 179.9952 -0.0116 0.3135 -121.889 117.3338 120.8037 -1.3987 -122.1759 -117.3773 120.4203 -0.357 -121.9253 58.1589 120.5677 -59.3481 0.2107 -179.7051 24.2298 145.841 -93.7628 148.6141 -89.7747 30.6215 -92.958 28.6532 149.0494 -40.0241 79.1841 -160.5378 -161.3772 -42.169 78.1091 77.5387 -163.2531 -42.975 -179.9271 0.0745 0.0012 -179.9973 179.9346 -0.0172 0.0057 -179.9461 -89.9645 89.9963 33.1264 -146.9127 149.168 -30.8711 -0.0075 179.9987 179.9913 -0.0025 -179.9936 0.0381 0.008 -179.9602 -179.9889 -0.0301 0.0034 179.9622 179.9886 -1.1152 0.028 178.9243 -179.9786 -0.0954 -0.0181 179.8652 -0.0147 -179.9835 179.954 -0.0148 -0.01 179.9829 -179.9701 0.0227 -119.3961 0.7242 120.7842 60.5619 -179.3179 -59.2578 0.0159 -179.977 179.9846 -0.0083 -0.0271 179.7495 -178.9494 0.8272 0.0072 179.9865 -179.8779 0.1013 0.0164 179.9576 -179.7601 0.181 -0.0065 -179.9477 -179.9858 0.0731 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 264 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 44 44 44 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= 15576 NPrTT= 79134 LenC2= 13561 LenP2D= 42903. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 4.96D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00078 0.00122 0.00212 0.00296 0.00771 0.00984 0.01473 0.01639 0.01696 0.01840 0.01888 0.01994 0.02022 0.02060 0.02095 0.02135 0.02152 0.02157 0.02157 0.02162 0.02173 0.02191 0.02205 0.02266 0.02295 0.02367 0.02465 0.02684 0.03354 0.03423 0.04308 0.04758 0.04844 0.05020 0.05249 0.05441 0.05607 0.06097 0.06558 0.06736 0.06878 0.07088 0.07204 0.07265 0.07401 0.08365 0.09671 0.10137 0.10683 0.13566 0.14023 0.15559 0.15785 0.15804 0.15969 0.15985 0.15998 0.16003 0.16006 0.16019 0.16033 0.16039 0.16070 0.16322 0.16531 0.19549 0.20999 0.21983 0.22033 0.22068 0.23014 0.23214 0.23541 0.23945 0.24662 0.24931 0.25145 0.25613 0.26963 0.27460 0.28931 0.30148 0.31861 0.32832 0.33649 0.33749 0.33902 0.33989 0.34014 0.34050 0.34218 0.34242 0.34287 0.34333 0.34348 0.34421 0.34590 0.34871 0.35064 0.35135 0.35192 0.35263 0.35273 0.35278 0.35301 0.35447 0.36092 0.36156 0.38695 0.40003 0.40518 0.41796 0.42629 0.42995 0.44109 0.45371 0.45558 0.45881 0.46023 0.46278 0.46655 0.46869 0.47161 0.47809 0.49650 0.50192 RFO step: Lambda=-3.37226913D-08. 1 2 3 0.00154079 0.00000198 0.00000000 0.00000118 0.00000020 0.00000020 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 D123 D124 D125 D126 D127 2.82455 2.80360 2.78668 2.65285 2.64797 1.92206 2.96602 2.84985 2.12142 2.95385 2.08339 2.08631 2.91971 2.08618 2.08557 2.11790 2.08522 2.74636 2.63636 2.88486 2.11815 2.09437 2.71985 2.68654 2.05532 2.67983 2.67788 2.67917 2.65878 2.07069 2.66783 2.86729 2.69751 2.07098 2.07287 2.67131 2.07435 2.66921 2.07126 2.09444 2.09436 2.08417 2.67243 2.07152 2.67380 2.07200 2.07114 1.84562 2.00111 2.00721 1.90707 2.18666 2.18902 1.80390 1.96777 1.91854 2.00231 1.88110 1.88729 1.84154 1.92063 1.92556 1.94150 1.95878 1.87640 1.82045 1.96774 1.92306 1.95116 1.91876 1.88263 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0.00071 0.00074 0.00076 0.00070 0.00073 0.00075 0.00068 0.00070 0.00073 0.00067 0.00066 0.00071 0.00070 0.00070 0.00069 -0.00094 -0.00105 -0.00111 -0.00095 -0.00106 -0.00112 -0.00100 -0.00112 -0.00118 0.00080 0.00088 0.00069 0.00087 0.00095 0.00076 0.00093 0.00102 0.00082 -0.00010 0.00004 -0.00010 0.00004 -0.00011 0.00023 -0.00012 0.00022 -0.00108 -0.00097 -0.00114 -0.00103 -0.00120 -0.00109 0.00028 0.00023 0.00016 0.00012 -0.00023 -0.00007 -0.00008 0.00009 -0.00015 0.00000 -0.00009 0.00006 -0.00001 -0.00011 -0.00012 -0.00022 0.00004 0.00005 0.00015 0.00016 0.00002 0.00009 -0.00015 -0.00008 0.00002 -0.00009 -0.00012 -0.00023 -0.00067 -0.00075 -0.00072 -0.00052 -0.00060 -0.00057 0.00001 0.00012 -0.00006 0.00005 -0.00002 0.00000 0.00008 0.00010 -0.00004 -0.00011 -0.00005 -0.00012 0.00012 0.00012 0.00010 0.00010 -0.00010 -0.00009 -0.00003 -0.00003 -0.00007 -0.00007 -0.00006 -0.00002 -0.00001 0.00000 -0.00016 0.00003 0.00004 0.00002 0.00000 0.00000 0.00013 0.00001 -0.00001 0.00001 0.00001 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0.00002 0.00005 -0.00010 -0.00013 -0.00019 -0.00022 -0.00004 -0.00002 0.00001 -0.00025 0.00006 0.00004 0.00005 0.00000 0.00000 0.00021 0.00000 -0.00001 0.00003 0.00002 -0.00009 0.00007 0.00015 0.00002 0.00000 -0.00002 0.00003 0.00000 0.00001 0.00004 -0.00008 0.00000 0.00000 -0.00005 -0.00002 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00005 0.00000 0.00000 0.00003 0.00001 0.00004 0.00000 -0.00005 0.00000 0.00000 0.00005 0.00025 0.00008 -0.00002 0.00007 -0.00004 -0.00014 0.00015 0.00003 -0.00010 0.00008 -0.00003 0.00002 -0.00018 0.00016 -0.00009 0.00013 -0.00004 0.00016 -0.00007 0.00010 -0.00025 0.00020 -0.00011 0.00032 0.00001 0.00007 -0.00005 -0.00016 -0.00016 0.00019 -0.00018 0.00000 0.00010 0.00004 0.00010 -0.00019 -0.00006 0.00001 0.00000 0.00002 -0.00003 -0.00001 0.00012 -0.00011 0.00003 -0.00003 0.00000 -0.00006 0.00003 0.00003 0.00002 -0.00001 -0.00001 0.00003 -0.00017 0.00015 -0.00001 -0.00002 0.00003 -0.00001 -0.00005 0.00006 -0.00003 0.00002 0.00000 0.00000 0.00003 -0.00003 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-0.00026 -0.00024 0.00031 0.00017 0.00019 0.00010 0.00026 0.00002 0.00019 0.00009 -0.00001 0.00014 0.00004 -0.00010 -0.00005 -0.00012 -0.00007 -0.00007 0.00008 0.00004 0.00018 0.00007 -0.00007 0.00002 -0.00012 2.82443 2.80341 2.78646 2.65281 2.64795 1.92206 2.96577 2.84991 2.12146 2.95390 2.08339 2.08631 2.91992 2.08618 2.08557 2.11793 2.08525 2.74627 2.63643 2.88500 2.11817 2.09437 2.71983 2.68657 2.05531 2.67984 2.67792 2.67909 2.65877 2.07069 2.66778 2.86727 2.69753 2.07097 2.07286 2.67129 2.07435 2.66926 2.07126 2.09445 2.09439 2.08417 2.67246 2.07153 2.67375 2.07199 2.07114 1.84567 2.00135 2.00729 1.90706 2.18673 2.18898 1.80376 1.96792 1.91857 2.00222 1.88118 1.88726 1.84156 1.92046 1.92571 1.94140 1.95890 1.87636 1.82060 1.96767 1.92315 1.95091 1.91895 1.88252 1.80206 1.94144 1.93351 1.92769 1.98092 1.87891 2.20856 2.21062 1.86321 1.97738 1.94977 1.86859 1.90450 1.90149 1.85742 1.87541 2.33388 2.07390 1.91121 2.12634 2.24559 1.86788 2.26091 2.15439 2.09992 2.11033 2.07224 2.06918 2.10914 2.10486 2.02227 2.12027 2.14065 2.11683 2.09081 2.07555 2.12980 2.07335 2.08003 2.10789 2.08543 2.08987 2.10587 2.06306 2.11416 1.94980 1.94962 1.93735 1.87397 1.87431 1.87496 2.09660 2.09208 2.09448 2.09897 2.09175 2.09247 2.08473 2.09843 2.10001 -0.65766 -2.82956 1.34648 -2.88818 1.22310 -0.88404 0.75707 -1.31049 2.88352 2.98403 0.91647 -1.17271 -2.89311 1.23053 -0.79646 1.24427 -0.91528 -2.94227 -0.00085 -3.13270 3.11106 -0.02078 -0.00067 3.14024 -3.11254 0.02837 0.29993 -1.79597 2.41960 2.44930 0.35340 -1.71422 -1.73087 2.45641 0.38880 -2.68912 0.50098 1.53549 -1.55760 -0.56417 2.62593 0.14162 2.26174 -1.91729 2.22368 -1.93938 0.16477 -1.95639 0.16374 2.26789 -0.53658 1.54052 -2.63082 -2.66778 -0.59067 1.52117 1.52520 -2.68088 -0.56903 -3.10333 0.03855 -0.00237 3.13952 3.10289 -0.04931 0.00199 3.13298 -2.64186 0.54035 -0.45774 2.72447 1.56351 -1.53747 0.00187 -3.13909 -3.13997 0.00226 3.13811 -0.00570 -0.00316 3.13622 -3.14115 0.00084 -0.00035 -3.14154 -3.09026 0.05194 0.01160 -3.12939 3.09442 -0.06123 -0.00718 3.12035 0.00233 -3.14022 -3.13706 0.00358 -0.00059 -3.14151 3.14060 -0.00032 -1.04636 1.05312 -3.13786 2.09565 -2.08804 0.00416 -0.00041 3.14050 -3.14106 -0.00015 -0.00732 3.14076 3.13367 -0.00144 -0.00151 3.13855 -3.12863 0.01143 -0.00155 -3.13685 3.13356 -0.00175 0.00592 3.14122 -3.13414 0.00116 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000007 0.008700 0.001540 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.886439e-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 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 19 20 20 21 21 22 3 6 8 10 11 33 4 7 23 5 24 25 6 26 27 28 29 9 10 12 30 31 11 13 32 14 17 18 15 34 16 19 16 35 36 20 37 21 38 39 40 41 22 42 22 43 44 1.4947 1.4836 1.4746 1.4038 1.4012 1.0171 1.5696 1.5081 1.1226 1.5631 1.1025 1.104 1.545 1.104 1.1036 1.1207 1.1035 1.4533 1.3951 1.5266 1.1209 1.1083 1.4393 1.4217 1.0876 1.4181 1.4171 1.4178 1.407 1.0958 1.4118 1.5173 1.4275 1.0959 1.0969 1.4136 1.0977 1.4125 1.0961 1.1083 1.1083 1.1029 1.4142 1.0962 1.4149 1.0965 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 6 10 10 11 1 1 1 4 4 7 3 3 3 5 5 24 4 4 4 6 6 26 1 1 1 5 5 28 3 3 9 1 1 1 12 12 30 7 7 11 2 2 7 2 2 9 8 8 17 9 9 15 11 11 16 13 13 16 14 14 15 12 12 20 12 12 21 14 14 14 39 39 40 17 17 22 18 18 22 20 20 21 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 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 19 19 19 20 20 20 21 21 21 22 22 22 6 8 8 11 33 33 4 7 23 7 23 23 5 24 25 24 25 25 6 26 27 26 27 27 5 28 29 28 29 29 9 10 10 12 30 31 30 31 31 11 13 13 7 32 32 9 14 14 17 18 18 15 34 34 16 19 19 16 35 35 15 36 36 20 37 37 21 38 38 39 40 41 40 41 41 22 42 42 22 43 43 21 44 44 105.7463 114.655 115.0049 109.2673 125.2867 125.4214 103.3557 112.7447 109.9242 114.7242 107.7791 108.1338 105.5125 110.044 110.3262 111.2395 112.2296 107.51 104.304 112.7434 110.183 111.7935 109.9367 107.8666 103.2322 111.236 110.7782 110.4515 113.5078 107.6629 126.5304 126.6694 106.7545 113.29 111.7114 107.0564 109.1308 108.9509 106.4215 107.4528 133.7202 118.827 109.5049 121.8233 128.6688 107.0203 129.5422 123.4375 120.3196 120.9115 118.7291 118.5544 120.8452 120.6002 115.866 121.4922 122.6418 121.2857 119.7957 118.9186 122.0293 118.7971 119.1736 120.7746 119.4847 119.7407 120.6572 118.2032 121.1345 111.718 111.7133 110.9964 107.3704 107.3863 107.4251 120.127 119.8651 120.0068 120.2635 119.8485 119.8879 119.4453 120.2328 120.321 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 6 6 6 8 8 8 3 3 3 8 8 8 3 3 3 6 6 6 11 11 33 33 10 10 33 33 1 1 1 7 7 7 23 23 23 1 1 4 4 23 23 3 3 3 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 3 3 10 10 3 3 9 9 1 1 30 30 31 31 7 7 13 13 7 7 11 11 2 2 9 9 8 8 18 18 8 8 17 17 9 9 34 34 11 11 19 19 11 11 11 16 16 16 13 13 35 35 12 12 37 37 12 12 38 38 17 17 42 42 18 18 43 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 3 3 3 3 3 3 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 11 11 11 11 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 12 12 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 19 19 19 19 19 19 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 4 7 23 4 7 23 5 28 29 5 28 29 12 30 31 12 30 31 7 32 7 32 9 14 9 14 5 24 25 5 24 25 5 24 25 9 10 9 10 9 10 6 26 27 6 26 27 6 26 27 1 28 29 1 28 29 1 28 29 11 13 11 13 2 32 2 32 17 18 17 18 17 18 2 14 2 14 15 34 15 34 16 19 16 19 20 37 20 37 21 38 21 38 16 35 16 35 15 36 15 36 39 40 41 39 40 41 14 36 14 36 22 42 22 42 22 43 22 43 21 44 21 44 20 44 20 -37.6249 -162.0728 77.2018 -165.4061 70.146 -50.5795 43.4209 -75.0341 165.2559 170.9925 52.5375 -67.1725 -165.7771 70.4816 -45.6511 71.2964 -52.4449 -168.5776 -0.0582 -179.4829 178.2145 -1.2103 -0.0319 179.9416 -178.3016 1.6718 17.0544 -103.0428 138.488 140.2019 20.1047 -98.3645 -99.3016 140.6012 22.132 -154.1562 28.6348 87.8881 -89.3209 -32.4124 150.3786 8.2717 129.7602 -109.6741 127.5795 -110.9321 9.6336 -111.9189 9.5695 130.1352 -30.8699 88.1301 -150.8494 -152.9856 -33.9857 87.0349 87.2449 -153.7551 -32.7346 -177.8026 2.2094 -0.1401 179.8718 177.7806 -2.8454 0.1224 179.4964 -151.3438 30.9827 -26.2013 156.1251 89.6148 -88.0587 0.1057 -179.8698 -179.9041 0.1204 179.8036 -0.3189 -0.1834 179.6941 -179.9771 0.0227 -0.0075 -180.0078 -177.0529 2.9846 0.6709 -179.2915 177.2913 -3.5152 -0.4186 178.7749 0.1427 -179.9162 -179.7351 0.206 -0.0391 -179.9908 179.9612 0.0094 -59.9451 60.3541 -179.7725 120.0547 -119.6461 0.2272 -0.0292 179.9224 -179.9708 -0.0193 -0.4242 179.9528 179.5381 -0.0848 -0.0808 179.8286 -179.2505 0.6589 -0.0849 -179.733 179.5375 -0.1106 0.3351 179.9829 -179.5743 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 268.2273999999999 AuxInfo=1/0/N:19,22,20,21,15,5,16,17,18,13,4,6,10,8,14,12,9,7,3,11,2,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.3,15.3,16.3,17.3,18.3,20.3/rA:44NNCCCCC3CC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s1s5;s3;s1;s7;s2s7;s2s9;s8;s9;s11;s13;s14s15;s12;s12;s14;s17;s18;s20s21;s3;s4;s4;s5;s5;s6;s6;s8;s8;s10;s2;s13;s15;s16;s17;s18;s19;s19;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.289403 0.000000 1.476390 3.680009 0.000000 2.392523 4.396381 1.537950 0.000000 2.316461 5.236949 2.427876 1.521556 0.000000 1.463496 5.485397 2.355851 2.383959 1.515643 0.000000 2.447460 2.218848 1.506873 2.545972 3.544758 3.630894 0.000000 1.457518 4.947579 2.451232 3.667045 3.649855 2.422138 3.204287 0.000000 3.619624 2.230966 2.615867 3.705543 4.879141 4.881314 1.422353 3.963934 0.000000 3.080870 1.369037 2.565789 3.189484 3.888735 4.167528 1.375379 3.985564 2.260368 0.000000 4.566544 1.376740 3.731767 4.664367 5.746752 5.861295 2.266637 4.963910 1.396575 2.251632 0.000000 2.407565 5.922513 3.754397 4.739101 4.273076 2.855051 4.459522 1.499517 5.302267 4.944708 6.132215 0.000000 4.358268 3.557539 3.306777 4.420615 5.686732 5.552302 2.608174 4.382059 1.409009 3.655106 2.414458 5.805542 0.000000 5.871352 2.518338 5.015663 5.964225 7.115880 7.198462 3.611052 6.094959 2.453308 3.621615 1.399427 7.258130 2.830579 0.000000 5.693995 4.121490 4.686632 5.758678 7.054511 6.934680 3.812071 5.612040 2.422518 4.612578 2.763906 6.969683 1.399660 2.429926 0.000000 6.325898 3.723004 5.380135 6.405478 7.664428 7.641599 4.193398 6.348881 2.800475 4.597230 2.392044 7.608685 2.428474 1.397884 1.393516 0.000000 3.232784 7.177055 4.561967 5.271221 4.553178 3.054214 5.543757 2.500153 6.448530 6.099179 7.386418 1.391006 6.849791 8.537711 8.063891 8.819503 0.000000 3.233099 5.858517 4.555206 5.599174 5.124256 3.874002 4.880797 2.500162 5.655492 5.050794 6.205340 1.390855 6.305725 7.258707 7.333033 7.753013 2.416119 0.000000 7.025228 3.104410 6.270385 7.123870 8.191486 8.347138 4.791200 7.299113 3.831194 4.435054 2.539701 8.331688 4.322416 1.492102 3.787995 2.498239 9.662207 8.139745 0.000000 4.452639 8.205350 5.856040 6.490524 5.593086 4.172782 6.755822 3.781863 7.686297 7.150306 8.519277 2.409065 8.146753 9.659238 9.320745 10.005048 1.394791 2.789852 10.692632 0.000000 4.452918 7.081145 5.850864 6.759600 6.066999 4.805330 6.223502 3.781977 7.034426 6.280066 7.518552 2.409014 7.695167 8.549953 8.696428 9.079185 2.789698 1.395008 9.339950 2.415898 0.000000 4.951172 8.163534 6.403353 7.146942 6.270538 4.928751 7.045552 4.281191 7.939054 7.228112 8.576853 2.781675 8.515719 9.664644 9.600899 10.120530 2.415880 2.416095 10.548480 1.394799 1.394799 0.000000 2.126506 4.347735 1.098107 2.140542 3.128367 2.861222 2.146906 2.552908 2.730802 3.439390 4.060791 3.995466 2.916954 5.174728 4.308469 5.247901 4.682619 4.962069 6.558463 6.055852 6.274543 6.737524 0.000000 3.189193 4.010194 2.227751 1.095021 2.171507 3.306401 2.621511 4.522997 3.712280 2.916669 4.416962 5.583055 4.584792 5.690502 5.806956 6.268160 6.219474 6.280192 6.716241 7.389528 7.440737 7.933783 2.921528 0.000000 3.111648 5.226984 2.165435 1.097212 2.147909 2.896983 3.281235 4.163070 4.186169 4.129783 5.282834 5.299410 4.593868 6.477982 5.910579 6.721824 5.659405 6.321194 7.723920 6.927412 7.477829 7.741589 2.230714 1.768347 0.000000 3.291451 6.238723 3.342074 2.184131 1.093980 2.183596 4.533031 4.499933 5.809649 4.910676 6.719807 5.029125 6.512678 8.067444 7.883350 8.560067 5.048240 5.972077 9.159036 6.011077 6.805343 6.822410 3.844627 2.736622 2.350259 0.000000 2.708288 4.974149 2.955142 2.157421 1.097055 2.160004 3.693171 4.111959 5.099947 3.631407 5.729337 4.558374 6.114427 7.122887 7.426093 7.854007 4.958744 5.143680 8.039829 5.843590 6.001252 6.313385 3.870083 2.352858 3.009237 1.774519 0.000000 2.137354 6.250677 2.759857 2.771072 2.146939 1.097484 4.208072 2.634715 5.296736 4.983850 6.435218 3.121331 5.713738 7.708260 7.100516 7.973035 2.983371 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10.468516 10.715392 2.450497 2.451845 10.457496 1.414187 1.414914 0.000000 2.153591 4.387541 1.122606 2.190841 3.059818 2.771817 2.142048 2.706608 2.794756 3.421309 4.134439 4.195977 3.037649 5.287312 4.428069 5.363403 5.159086 4.960411 6.659720 6.512623 6.354205 7.027432 0.000000 3.020566 4.201397 2.205703 1.102482 2.215258 3.266394 2.632778 4.407589 3.489592 3.228230 4.350522 5.437748 4.160340 5.550712 5.363022 5.945314 6.771498 5.408489 6.665908 7.851577 6.707371 7.829257 3.028461 0.000000 3.274716 5.215673 2.210480 1.104029 2.228887 3.163806 3.168107 4.496830 3.724285 4.281585 4.973391 5.750144 3.827991 6.048164 5.098935 6.060227 6.894229 6.098088 7.391751 8.118100 7.449987 8.365935 2.331330 1.779542 0.000000 3.322494 6.703781 3.331671 2.235240 1.103960 2.207351 4.675371 4.583256 5.700993 5.459767 6.853496 5.342520 6.058365 8.102689 7.405156 8.306683 6.392156 5.473840 9.343280 7.384847 6.600445 7.481310 3.630763 2.923836 2.413591 0.000000 2.851323 5.797432 3.162605 2.202662 1.103638 2.183586 4.167968 4.247737 5.409386 4.513271 6.274303 4.756623 6.152229 7.607526 7.475306 8.102899 6.008837 4.471978 8.650132 6.851287 5.546504 6.658213 3.949451 2.349691 3.009850 1.784473 0.000000 2.159087 6.352935 2.766309 2.947657 2.203027 1.120744 4.223255 2.737431 5.327507 5.050398 6.518619 3.506323 5.724195 7.808884 7.120443 8.031479 4.283763 4.154672 9.068789 5.415445 5.309705 5.858449 2.699641 3.947226 3.321661 2.423733 3.079493 0.000000 2.140138 6.316010 3.347544 3.408594 2.228192 1.103452 4.557556 2.832402 5.919045 4.915499 6.849085 2.906188 6.665690 8.242285 8.058954 8.742414 3.880007 2.952808 9.310281 4.688656 3.949561 4.723042 3.815386 4.061152 4.183769 2.775527 2.431216 1.795588 0.000000 2.157282 5.431495 2.880746 4.115450 4.075221 2.741838 3.697970 1.120877 4.650712 4.329224 5.616292 2.169893 5.179171 6.827303 6.434349 7.146467 2.664902 3.439917 7.968929 4.066261 4.610277 4.865904 2.639520 4.941185 4.618528 4.700401 4.778013 2.504736 3.171162 0.000000 2.088455 3.857915 2.613009 4.094161 4.437996 3.407749 2.667630 1.108293 3.641718 2.876273 4.255222 2.158182 4.541536 5.494776 5.683345 6.078880 3.057408 3.054402 6.461734 4.311959 4.309492 4.823322 2.814251 4.578516 4.793083 5.339520 4.898694 3.686776 3.843066 1.785233 0.000000 2.880917 2.182631 2.997462 3.769436 4.340800 4.151849 2.241734 3.350844 3.352494 1.087627 3.316722 3.863412 4.740115 4.659477 5.732176 5.695225 5.171298 3.564546 5.277962 6.018611 4.708233 5.829813 3.958651 3.477170 4.724030 5.434625 4.222820 5.016974 4.501304 4.377989 2.935428 0.000000 5.115493 1.017108 4.680070 5.487452 6.506303 6.479603 3.261734 5.340991 3.267935 2.157518 2.156403 6.000990 4.549324 2.905798 4.925059 4.265928 7.105755 5.873443 2.941576 7.950402 6.871166 7.850428 5.366042 4.998139 6.155089 7.531131 6.471117 7.195646 6.986347 6.190073 4.514236 2.566671 0.000000 4.560213 4.479057 3.164943 3.720480 5.103224 5.264444 2.989925 4.989334 2.195273 4.263535 3.466437 6.504754 1.095761 4.002517 2.179409 3.464314 7.399664 7.247222 5.519776 8.776219 8.646878 9.335224 2.575143 4.085367 3.291707 5.504663 5.902318 5.163503 6.336121 4.888259 4.641444 5.222619 5.457692 0.000000 6.846120 5.263151 5.470746 6.010727 7.494578 7.711964 4.788269 7.118053 3.429508 5.690498 3.883809 8.578489 2.170933 3.460059 1.095913 2.179825 9.405959 9.294931 4.749290 10.752329 10.655110 11.326020 5.011924 6.093502 5.572535 7.913598 8.185829 7.656185 8.759626 7.061493 6.508532 6.770853 6.015657 2.509339 0.000000 7.759180 4.686874 6.528078 7.191174 8.706633 8.899920 5.345588 7.950435 3.924576 5.673390 3.398982 9.225209 3.452161 2.165225 2.183436 1.096914 10.103410 9.728313 2.776645 11.314335 10.981165 11.721405 6.411450 6.972833 7.055344 9.345835 9.168650 9.094428 9.836959 8.169687 7.104815 6.715603 5.060506 4.354579 2.492109 0.000000 4.101244 6.969963 5.170845 6.371503 6.035069 4.518370 5.750967 2.752584 6.705119 5.970388 7.387832 2.178136 7.341827 8.538799 8.470237 9.001476 1.097700 3.434788 9.452274 2.177779 3.916946 3.442958 5.058540 7.107935 6.981891 6.639785 6.517779 4.336120 4.372918 2.429531 3.177420 5.734476 7.495053 7.164316 9.117093 9.965814 0.000000 2.565363 4.928743 3.831971 4.424628 3.966472 3.165839 4.152495 2.742502 5.558628 3.680820 5.927306 2.163371 6.742777 7.311819 7.962871 8.202018 3.424237 1.096064 8.005972 3.917853 2.190305 3.451808 4.666433 4.561527 5.484990 4.947900 3.699708 4.081360 2.780047 3.761260 3.152764 2.803209 5.259914 6.859016 8.892605 9.263549 4.328770 0.000000 7.257082 3.124957 6.550576 7.483120 8.734477 8.666345 5.058390 7.226350 4.267313 4.485739 2.897361 8.042131 4.939208 2.185218 4.537947 3.306007 8.910353 8.210139 1.108331 9.819967 9.190661 9.952218 6.869789 7.096070 7.867205 9.668548 8.895694 9.165974 9.313973 7.817506 6.211247 5.169685 2.757600 6.016683 5.428005 3.549246 9.048152 7.774583 0.000000 7.400366 3.130295 6.542153 7.122421 8.440353 8.684176 5.062799 7.717308 4.269162 4.491130 2.899926 8.603406 4.938328 2.185124 4.535882 3.303629 9.666447 8.604020 1.108286 10.604172 9.645799 10.598697 6.999865 6.517021 7.457000 9.325371 8.487320 9.281338 9.366277 8.384775 6.839485 5.178749 2.780179 6.014462 5.425001 3.545236 9.901774 7.962882 1.786096 0.000000 8.221099 4.187273 7.249072 7.980430 9.391702 9.530437 5.803057 8.356641 4.687864 5.526657 3.471675 9.360750 4.935640 2.172047 4.103865 2.678693 10.279019 9.595705 1.102893 11.297118 10.680079 11.485937 7.452265 7.545927 8.149872 10.214950 9.615284 9.958046 10.303240 8.841768 7.397054 6.364545 4.041762 6.009937 4.769482 2.424999 10.336870 9.084659 1.781936 1.782342 0.000000 5.893070 8.562057 7.202615 8.254124 7.648209 6.157546 7.700848 4.730474 8.785477 7.578667 9.258728 3.450738 9.608576 10.433629 10.723562 11.092809 2.177885 3.918193 11.131934 1.096203 3.438498 2.179941 7.318799 8.858790 9.015512 8.264618 7.852113 6.184158 5.602610 4.754994 5.144131 7.046461 8.869473 9.526735 11.453403 12.051137 2.504004 5.013974 10.583548 11.474888 12.071572 0.000000 4.959229 7.009096 6.323153 6.874090 6.156475 5.255691 6.604944 4.737354 7.958322 5.952252 8.152118 3.449619 9.174569 9.467477 10.343306 10.468616 3.915706 2.176914 9.942654 3.437815 1.096453 2.179523 7.068746 6.990886 7.925302 6.986923 5.735935 6.020727 4.477430 5.569975 5.141961 4.966121 7.087263 9.315992 11.292566 11.491509 5.013367 2.524974 9.526360 9.857760 11.028576 4.346349 0.000000 6.224397 8.586156 7.659155 8.463831 7.706506 6.453819 8.046052 5.470144 9.303766 7.580214 9.583129 3.944484 10.376982 10.835814 11.526311 11.728618 3.444642 3.445966 11.351355 2.182196 2.183795 1.095998 8.120009 8.821995 9.408332 8.416672 7.550041 6.864050 5.653268 5.941181 5.894820 6.756321 8.707325 10.426979 12.395523 12.721717 4.348794 4.361470 10.798460 11.463370 12.381797 2.514254 2.514594 0.000000 0.5076639 0.1424084 0.1255713 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= 257 257 257 257 257 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 15576 NPrTT= 79134 LenC2= 13448 LenP2D= 42320. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 5.51D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 255 255 255 255 255 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -883.211619264496 -883.334843699180 -0.123224434685 -883.546727103023 -0.211883403843 -883.189243343973 0.357483759050 -883.558283198075 -0.369039854102 -883.598844809267 -0.040561611193 -883.599046524781 -0.000201715514 -883.599062448007 -0.000015923225 -883.599068677873 -0.000006229867 -883.599293862668 -0.000225184794 -883.599294524630 -0.000000661963 -883.599294313408 0.000000211222 -883.599294658345 -0.000000344937 -883.599294664879 -0.000000006534 -883.599294665820 -0.000000000941 -883.599294665949 -0.000000000129 -883.599294665905 0.000000000045 -883.599294666 17 8.805586172367e+02 -5.462891443622e+03 1.994069288092e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353792. IVT= 231422 IEndB= 231422 NGot= 4160749568 MDV= 3548700457 LenX= 3548700457 LenY= 3548630320 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.98051843e-01 -1.37244612e-01 -7.08992159e-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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007597216 0.000566444 -0.000689023 -0.017188235 0.012182022 -0.026041000 -0.017768580 0.005586065 -0.012955794 -0.004749863 -0.014873996 0.003260867 0.003031385 -0.011101352 -0.008208520 0.002934386 -0.009921522 -0.016624888 0.024171461 -0.015388978 0.019014655 -0.002538577 0.012412934 -0.005381160 0.006331515 -0.006259939 0.021950105 0.011273481 -0.006610971 -0.008197995 -0.021056051 0.013340973 -0.006649677 -0.016016236 -0.001178651 0.011735752 0.002133929 -0.002046760 0.008954783 -0.006315319 0.004138961 -0.001617007 0.011716400 -0.008167919 0.014760113 -0.008085733 0.005330869 -0.005346703 0.011336596 -0.002058238 0.006569571 -0.001719633 0.008664075 -0.008101753 -0.002232891 0.001802583 -0.006085837 0.010646716 -0.004729207 0.003963658 -0.000278994 0.008760739 -0.008586787 0.012083322 0.004780388 -0.004299843 -0.003081263 0.003315049 0.011519199 -0.005868174 0.001861044 -0.000517001 -0.002923265 -0.003964600 0.003940233 0.004031423 -0.005923008 -0.000414206 0.002453339 0.001715697 -0.005047884 0.006094823 -0.002937750 0.012757456 0.005659178 0.006869142 0.002369954 0.001412449 -0.007012410 0.013001377 -0.006747538 0.001489628 -0.002411763 0.005397283 -0.001835966 -0.000789254 -0.002692252 0.002276352 -0.004951961 0.004225232 -0.003134633 0.004339388 -0.001457867 0.000411654 0.006011142 -0.005618289 0.003430728 -0.000735024 -0.002629513 -0.004709106 0.004390289 -0.006861610 0.000446949 -0.000675250 -0.003109545 0.006708935 -0.001109471 0.001016221 -0.000038589 -0.007619460 -0.007247242 0.000059867 -0.001507700 0.006103509 -0.002479854 0.002302927 0.000377716 0.005434579 -0.004262084 0.006159089 0.002787773 -0.002014426 0.026041000 0.008168503 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -883.627032224312 -883.627046112373 -0.000013888061 -883.627046064042 0.000000048331 -883.627046183221 -0.000000119179 -883.627046190247 -0.000000007026 -883.627046191608 -0.000000001361 -883.627046191678 -0.000000000070 -883.627046191699 -0.000000000021 -883.627046192 8 8.789641356764e+02 -5.398415312892e+03 1.962708186088e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353792. IVT= 231422 IEndB= 231422 NGot= 4160749568 MDV= 3548700457 LenX= 3548700457 LenY= 3548630320 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.037348 -13.984469 -9.927493 -9.925877 -9.922908 -9.915809 -9.909153 -9.909123 -9.906332 -9.900329 -9.899407 -9.898793 -9.897429 -9.896154 -9.895359 -9.892935 -9.892532 -9.891189 -9.890777 -9.889685 -9.888591 -9.886879 -0.890147 -0.845587 -0.768684 -0.758420 -0.723149 -0.708436 -0.680488 -0.670254 -0.665149 -0.656056 -0.635306 -0.616567 -0.599902 -0.548549 -0.545111 -0.537602 -0.526635 -0.524490 -0.505722 -0.481116 -0.471630 -0.454603 -0.431934 -0.428614 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31.511198 31.570706 22.045346 22.048344 15.952955 15.958139 15.955063 15.956916 15.955497 15.957770 15.955306 15.956009 15.955744 15.956363 15.954951 15.956186 15.952222 15.954422 15.954902 15.955517 15.953193 15.956235 15.957944 15.957223 1.815461 1.672756 1.484667 1.545229 1.568812 1.453398 1.536266 1.604534 1.610620 1.629216 1.588873 1.508913 1.552794 1.451983 1.503239 1.456604 1.449571 1.482139 1.406605 1.435155 1.333186 1.008340 1.243830 1.348223 1.167005 1.209563 1.240328 1.265404 1.277524 1.077695 1.198866 1.160011 1.304587 1.144932 1.197182 1.174411 1.250549 1.232017 1.280479 1.397373 1.321402 1.265464 1.390313 1.253505 1.336260 1.362257 1.452459 1.120061 1.506172 1.154977 1.221268 1.129067 1.189488 1.269640 1.390914 1.644234 1.432282 1.365824 1.408003 1.546812 1.599876 1.219114 1.238161 1.097043 1.214377 1.252252 1.345886 1.157351 1.226376 1.468156 1.135062 1.395481 1.450494 1.174569 1.167543 1.101836 1.182321 1.238127 1.293071 1.222883 1.168166 1.247287 1.247541 1.201106 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2.683129 2.740159 2.807554 2.628240 2.694021 2.788801 2.762409 2.691736 2.793287 2.709733 2.699900 2.885956 2.657197 2.776959 2.708681 2.975562 2.774797 2.968498 2.935618 2.900456 3.119819 2.927777 3.501491 3.231581 3.835702 57.408645 57.408346 57.409851 57.410018 57.410336 57.406288 57.413490 57.396702 57.405092 57.395529 57.404254 57.396918 57.394774 57.388322 57.394831 57.387947 57.399544 57.393287 57.383596 57.383652 80.072042 80.072484 8.789641356764D+02 PT11700.400S Wed May 3 06:27:10 2017 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 N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.087382 -0.380057 -0.222607 -0.508877 -0.491390 -0.363521 0.461600 -0.556687 0.088999 -0.464860 0.041813 0.487660 -0.457059 0.351063 -0.255554 -0.370483 -0.387374 -0.413895 -0.803119 -0.259529 -0.239037 -0.246606 0.222576 0.242974 0.217588 0.219201 0.221437 0.172239 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1.21560 1.21773 1.24223 1.25824 1.26472 1.28270 1.29128 1.31333 1.34237 1.35992 1.44405 1.45551 1.49938 1.50154 1.52320 1.63513 22.32197 22.35561 22.52427 22.54429 22.55893 22.56465 22.58019 22.61472 22.62360 22.63265 22.64432 22.65582 22.67798 22.68519 22.70254 22.70618 22.71596 22.78014 22.78809 22.82068 31.51120 31.57071 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 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0.79547 0.89178 0.92240 1.18835 0.08628 0.07534 0.39788 1.15912 0.83115 0.82431 0.73272 0.99840 1.07246 1.05000 0.16552 0.31308 0.27249 1.17436 0.81395 0.72528 0.64975 0.80016 0.87372 0.91891 -0.01420 0.02405 0.15287 1.17432 0.81414 0.72531 0.64076 0.87837 0.85568 0.91512 0.13653 0.13288 0.21508 1.17430 0.81423 0.72561 0.61830 0.84049 0.89882 0.91628 0.08364 0.16978 0.20222 1.17435 0.81416 0.73290 0.62821 0.90332 0.80158 0.92227 0.16234 0.04880 0.18264 1.17428 0.81389 0.74352 0.40799 0.88802 0.86860 0.86632 -0.15596 0.06396 -0.03344 1.17428 0.81413 0.72747 0.69061 0.91166 0.85582 0.88641 0.12998 0.12273 0.18302 1.17430 0.81379 0.74651 0.49717 0.89436 0.85241 0.88079 -0.04580 0.04515 0.04202 1.17434 0.81407 0.74862 0.54627 0.84724 0.84020 0.90854 0.15993 0.18753 0.20718 1.17431 0.81382 0.75351 0.37682 0.89897 0.87591 0.82391 -0.03780 0.12597 0.10742 1.17442 0.81396 0.75845 0.39660 0.86469 0.79589 0.91460 -0.05020 0.12104 -0.23818 1.17435 0.81403 0.74767 0.56351 0.89890 0.85370 0.86634 0.13257 0.22140 0.16902 1.17434 0.81401 0.74995 0.37857 0.88440 0.84219 0.87044 -0.13462 0.05348 -0.01026 1.17439 0.81414 0.75150 0.51654 0.89664 0.83986 0.87207 0.04719 0.14404 0.18595 1.17439 0.81407 0.74914 0.56184 0.90693 0.84362 0.85910 0.19542 0.18904 0.13692 1.17438 0.81406 0.75022 0.55781 0.87711 0.80602 0.93099 0.10809 0.20841 0.21837 1.17438 0.81400 0.75095 0.55696 0.88801 0.80893 0.91749 0.12989 0.21074 0.12622 1.17419 0.81431 0.72178 0.73187 0.92121 0.89803 0.91106 0.25017 0.18662 0.21828 1.17442 0.81415 0.75533 0.51994 0.88204 0.80095 0.91910 0.12521 0.21514 0.01600 1.17442 0.81412 0.75413 0.52710 0.87458 0.79571 0.93282 0.04259 0.17209 0.15111 1.17442 0.81418 0.75459 0.53202 0.88895 0.80403 0.91011 0.15814 0.21107 -0.00074 0.51501 0.28539 0.51485 0.24955 0.51611 0.27282 0.51454 0.27991 0.51545 0.26043 0.51260 0.30914 0.51667 0.24439 0.51110 0.29445 0.50999 0.24072 0.51229 0.20670 0.49466 0.19418 0.51651 0.25286 0.51665 0.26613 0.51661 0.26012 0.51634 0.25313 0.51257 0.22932 0.50803 0.26747 0.50797 0.26661 0.51040 0.25340 0.51652 0.26057 0.51669 0.26148 0.51624 0.25829 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 N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.177485 -0.419249 -0.118855 -0.488194 -0.443659 -0.370570 0.362832 -0.496115 0.099305 -0.433938 0.087175 0.448722 -0.441493 0.377495 -0.242341 -0.430473 -0.445467 -0.377579 -0.827537 -0.222275 -0.238680 -0.246774 0.199602 0.235598 0.211075 0.205557 0.224128 0.178263 0.238940 0.194453 0.249288 0.281016 0.311153 0.230636 0.217216 0.223274 0.230525 0.258110 0.224494 0.225420 0.236199 0.222907 0.221831 0.225472 0.00000 -1.02014582e-01 2.74947888e-01 -4.42735083e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2593 0.6988 -1.1253 1.3498 -127.1354 -125.7662 -120.9976 -4.7427 3.6699 -6.9634 -2.5024 -1.1331 3.6354 -4.7427 3.6699 -6.9634 -17.7602 -1.2203 -8.5332 -6.7401 63.2771 -3.2133 5.1707 10.1547 -1.3494 22.2663 -8665.7861 -2144.2104 -898.7542 -2.2875 146.4428 -115.9061 105.8568 222.7902 90.9381 -1799.1610 -1544.6148 -494.6834 -11.0802 109.2733 11.0813 0 -883.6270462 6.603E-9 1.325E-5 -1.8604408,-0.8424226,2.7028633,-3.5260484,2.7284795,-5.1771533 C01 [X(C20H22N2)] -0.1020146 0.2749479 -0.4427351 @ 0.000020100 0.000013135 0.000045228 0.000023649 0.000009920 0.000003448 0.000020880 -0.000006661 -0.000044066 0.000025583 0.000019991 0.000019487 -0.000026037 -0.000006668 -0.000024441 -0.000022707 0.000019241 -0.000012027 -0.000031131 -0.000030819 0.000009976 0.000006751 -0.000022959 -0.000018360 0.000020855 0.000003475 0.000005627 -0.000015333 0.000023136 -0.000008240 -0.000011861 -0.000020537 -0.000024174 -0.000032789 -0.000018584 -0.000030849 -0.000002982 0.000008956 0.000009128 -0.000017145 -0.000010973 0.000022649 0.000009872 0.000005015 0.000002559 0.000015525 -0.000002703 0.000001765 0.000006544 0.000001731 0.000000914 0.000005403 0.000014323 0.000005614 0.000004950 0.000003686 -0.000013313 -0.000005945 -0.000009778 0.000009138 0.000017522 0.000013933 0.000007937 -0.000009156 -0.000002889 -0.000014562 0.000001723 -0.000005122 0.000017479 0.000002805 0.000009437 -0.000000809 -0.000012318 -0.000005736 -0.000012143 -0.000000479 0.000002981 0.000011000 0.000006695 -0.000011936 0.000000646 0.000016567 -0.000000585 0.000002723 0.000004064 0.000005195 0.000002477 0.000002900 0.000006361 0.000019747 0.000003358 0.000003784 -0.000012313 0.000000422 -0.000002488 0.000006352 -0.000004834 -0.000003223 -0.000002000 0.000000647 -0.000004086 -0.000004693 -0.000003496 -0.000002488 -0.000003239 -0.000003133 0.000000111 0.000001911 0.000001742 0.000000714 0.000008393 -0.000005895 -0.000008141 -0.000000550 -0.000001459 0.000008420 0.000002501 -0.000008668 0.000002238 0.000015202 0.000000077 -0.000003229 -0.000006554 -0.000001642 0.000002343 0.000000851 -0.000002115 0.000001400 -0.000001025 0.000000490 0.000000082 0.000000605 268.2273999999999 AuxInfo=1/0/N:19,22,20,21,15,5,16,17,18,13,4,6,10,8,14,12,9,7,3,11,2,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.3,15.3,16.3,17.3,18.3,20.3/rA:44NNCCCCC3CC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s1s5;s3;s1;s7;s2s7;s2s9;s8;s9;s11;s13;s14s15;s12;s12;s14;s17;s18;s20s21;s3;s4;s4;s5;s5;s6;s6;s8;s8;s10;s2;s13;s15;s16;s17;s18;s19;s19;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000029437 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C20H22N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 268.2273999999999 0 1 AuxInfo=1/0/N:19,22,20,21,15,5,16,17,18,13,4,6,10,8,14,12,9,7,3,11,2,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.3,15.3,16.3,17.3,18.3,20.3/rA:44NNCCCCC3CC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s1s5;s3;s1;s7;s2s7;s2s9;s8;s9;s11;s13;s14s15;s12;s12;s14;s17;s18;s20s21;s3;s4;s4;s5;s5;s6;s6;s8;s8;s10;s2;s13;s15;s16;s17;s18;s19;s19;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32202.inp" -scrdir="/scratch/" chk=000029437-Freq.chk nprocshared=8 mem=31GB #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 000029437 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 14 14 12 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 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000183 0.000050 0.099231 0.026143 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.510583e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1673.1159228155 264 616 264 78 78 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 44 44 44 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 0 268.2273999999999 AuxInfo=1/0/N:19,22,20,21,15,5,16,17,18,13,4,6,10,8,14,12,9,7,3,11,2,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.3,15.3,16.3,17.3,18.3,20.3/rA:44NNCCCCC3CC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s1s5;s3;s1;s7;s2s7;s2s9;s8;s9;s11;s13;s14s15;s12;s12;s14;s17;s18;s20s21;s3;s4;s4;s5;s5;s6;s6;s8;s8;s10;s2;s13;s15;s16;s17;s18;s19;s19;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.348063 0.000000 1.494690 3.749031 0.000000 2.404460 4.602461 1.569552 0.000000 2.374367 5.711341 2.493815 1.563110 0.000000 1.483601 5.703415 2.374604 2.454355 1.545047 0.000000 2.500276 2.285797 1.508075 2.591869 3.764454 3.728888 0.000000 1.474647 4.654163 2.499522 3.768584 3.751414 2.495034 3.117072 0.000000 3.856170 2.283793 2.644921 3.528766 4.928059 5.008419 1.453309 4.277736 0.000000 2.994302 1.403829 2.594899 3.497578 4.424310 4.335581 1.395101 3.466893 2.286342 0.000000 4.771294 1.401247 3.797642 4.643581 5.985648 6.058936 2.332027 5.073548 1.439286 2.287451 0.000000 2.507044 5.514846 3.847573 4.903814 4.520980 3.143847 4.372935 1.526600 5.609902 4.337756 6.198095 0.000000 4.708821 3.620758 3.338919 4.031795 5.495849 5.647649 2.643698 5.090035 1.421656 3.693212 2.462891 6.544808 0.000000 6.151293 2.550432 5.102799 5.876296 7.295625 7.418477 3.696113 6.375475 2.516332 3.675392 1.418107 7.509471 2.906838 0.000000 6.065765 4.167972 4.724087 5.362225 6.862794 7.050529 3.850706 6.353319 2.431633 4.646234 2.788266 7.769922 1.406964 2.483598 0.000000 6.666064 3.753512 5.439319 6.138659 7.638795 7.811472 4.250218 6.895866 2.827943 4.634526 2.398106 8.183700 2.470451 1.411755 1.427462 0.000000 3.770890 6.658066 5.032366 6.144475 5.698107 4.208882 5.571973 2.553974 6.680495 5.590175 7.266819 1.417076 7.495207 8.495815 8.665403 9.104355 0.000000 2.922892 5.543630 4.319278 5.104498 4.576143 3.458915 4.716074 2.562076 6.069671 4.345700 6.478095 1.417753 7.182577 7.832577 8.400541 8.677528 2.439163 0.000000 7.249580 3.110139 6.356280 7.116918 8.471855 8.580789 4.873990 7.408313 3.904781 4.474714 2.561496 8.364207 4.424063 1.517304 3.887518 2.570224 9.328068 8.537850 0.000000 4.933138 7.635905 6.286869 7.301198 6.703452 5.253385 6.772402 3.857791 7.926758 6.600460 8.390717 2.460946 8.824875 9.617218 9.975792 10.326091 1.413596 2.822011 10.322434 0.000000 4.316060 6.685974 5.729192 6.446345 5.774621 4.669106 6.085932 3.861420 7.418326 5.584295 7.717410 2.459136 8.560130 9.036898 9.746348 9.951997 2.819274 1.412485 9.615004 2.443198 0.000000 5.157822 7.652558 6.584402 7.435922 6.741543 5.450274 6.995731 4.374227 8.253986 6.602815 8.594562 2.848486 9.302639 9.865653 10.468516 10.715392 2.450497 2.451845 10.457496 1.414187 1.414915 0.000000 2.153591 4.387542 1.122606 2.190840 3.059818 2.771817 2.142048 2.706608 2.794756 3.421309 4.134440 4.195977 3.037649 5.287312 4.428070 5.363403 5.159085 4.960411 6.659720 6.512622 6.354205 7.027431 0.000000 3.020567 4.201398 2.205704 1.102482 2.215258 3.266394 2.632779 4.407590 3.489592 3.228230 4.350522 5.437747 4.160340 5.550711 5.363023 5.945314 6.771498 5.408489 6.665909 7.851577 6.707371 7.829257 3.028461 0.000000 3.274716 5.215673 2.210480 1.104028 2.228886 3.163806 3.168107 4.496830 3.724285 4.281585 4.973391 5.750143 3.827992 6.048163 5.098935 6.060227 6.894228 6.098087 7.391751 8.118099 7.449986 8.365934 2.331330 1.779542 0.000000 3.322495 6.703781 3.331671 2.235241 1.103960 2.207351 4.675372 4.583257 5.700993 5.459767 6.853497 5.342520 6.058365 8.102689 7.405157 8.306683 6.392156 5.473841 9.343280 7.384846 6.600444 7.481310 3.630763 2.923836 2.413591 0.000000 2.851323 5.797432 3.162605 2.202662 1.103637 2.183586 4.167968 4.247737 5.409386 4.513271 6.274303 4.756622 6.152229 7.607525 7.475307 8.102899 6.008836 4.471978 8.650132 6.851286 5.546503 6.658213 3.949451 2.349691 3.009850 1.784473 0.000000 2.159087 6.352936 2.766308 2.947657 2.203028 1.120744 4.223255 2.737431 5.327507 5.050398 6.518620 3.506323 5.724195 7.808884 7.120444 8.031479 4.283763 4.154672 9.068790 5.415444 5.309705 5.858449 2.699640 3.947226 3.321661 2.423733 3.079493 0.000000 2.140138 6.316011 3.347543 3.408594 2.228192 1.103452 4.557556 2.832403 5.919045 4.915499 6.849085 2.906188 6.665691 8.242285 8.058954 8.742414 3.880007 2.952809 9.310281 4.688656 3.949560 4.723042 3.815385 4.061152 4.183768 2.775527 2.431215 1.795589 0.000000 2.157281 5.431495 2.880745 4.115449 4.075220 2.741838 3.697969 1.120876 4.650711 4.329223 5.616292 2.169893 5.179170 6.827303 6.434349 7.146467 2.664903 3.439917 7.968929 4.066261 4.610277 4.865904 2.639519 4.941185 4.618527 4.700401 4.778012 2.504736 3.171163 0.000000 2.088455 3.857915 2.613008 4.094161 4.437996 3.407749 2.667630 1.108293 3.641718 2.876272 4.255222 2.158182 4.541536 5.494776 5.683345 6.078880 3.057409 3.054402 6.461734 4.311959 4.309492 4.823321 2.814251 4.578516 4.793082 5.339521 4.898693 3.686777 3.843067 1.785233 0.000000 2.880917 2.182631 2.997463 3.769436 4.340801 4.151850 2.241735 3.350845 3.352495 1.087627 3.316722 3.863411 4.740116 4.659477 5.732177 5.695226 5.171298 3.564546 5.277962 6.018610 4.708233 5.829813 3.958652 3.477171 4.724030 5.434625 4.222820 5.016975 4.501305 4.377989 2.935428 0.000000 5.115493 1.017108 4.680071 5.487452 6.506303 6.479603 3.261734 5.340991 3.267936 2.157518 2.156403 6.000989 4.549323 2.905798 4.925060 4.265928 7.105755 5.873442 2.941576 7.950401 6.871165 7.850428 5.366042 4.998140 6.155089 7.531131 6.471117 7.195646 6.986346 6.190073 4.514235 2.566671 0.000000 4.560213 4.479057 3.164943 3.720479 5.103224 5.264444 2.989925 4.989334 2.195273 4.263535 3.466438 6.504754 1.095761 4.002517 2.179410 3.464314 7.399664 7.247222 5.519777 8.776219 8.646877 9.335224 2.575143 4.085366 3.291706 5.504663 5.902318 5.163502 6.336121 4.888259 4.641444 5.222620 5.457692 0.000000 6.846120 5.263151 5.470746 6.010726 7.494577 7.711964 4.788269 7.118054 3.429508 5.690498 3.883809 8.578488 2.170933 3.460060 1.095913 2.179825 9.405959 9.294931 4.749291 10.752329 10.655110 11.326020 5.011924 6.093502 5.572535 7.913597 8.185828 7.656184 8.759625 7.061492 6.508532 6.770853 6.015657 2.509339 0.000000 7.759180 4.686874 6.528079 7.191173 8.706633 8.899921 5.345588 7.950435 3.924577 5.673391 3.398982 9.225209 3.452161 2.165226 2.183436 1.096915 10.103411 9.728313 2.776646 11.314335 10.981166 11.721405 6.411451 6.972833 7.055345 9.345836 9.168650 9.094429 9.836959 8.169687 7.104815 6.715604 5.060506 4.354580 2.492110 0.000000 4.101244 6.969964 5.170844 6.371502 6.035069 4.518370 5.750966 2.752584 6.705118 5.970388 7.387833 2.178137 7.341827 8.538799 8.470237 9.001476 1.097700 3.434789 9.452274 2.177779 3.916947 3.442958 5.058539 7.107935 6.981890 6.639785 6.517778 4.336120 4.372918 2.429532 3.177420 5.734477 7.495053 7.164316 9.117092 9.965814 0.000000 2.565363 4.928744 3.831971 4.424628 3.966472 3.165839 4.152495 2.742502 5.558628 3.680820 5.927306 2.163371 6.742777 7.311819 7.962872 8.202018 3.424236 1.096064 8.005972 3.917853 2.190304 3.451808 4.666432 4.561528 5.484989 4.947900 3.699707 4.081360 2.780047 3.761259 3.152764 2.803210 5.259914 6.859016 8.892605 9.263549 4.328769 0.000000 7.257082 3.124956 6.550577 7.483119 8.734476 8.666345 5.058390 7.226350 4.267313 4.485739 2.897361 8.042131 4.939208 2.185218 4.537947 3.306007 8.910354 8.210139 1.108331 9.819967 9.190661 9.952218 6.869789 7.096071 7.867205 9.668548 8.895693 9.165974 9.313972 7.817505 6.211247 5.169684 2.757600 6.016683 5.428005 3.549246 9.048152 7.774583 0.000000 7.400366 3.130295 6.542153 7.122421 8.440353 8.684176 5.062799 7.717308 4.269162 4.491130 2.899925 8.603405 4.938327 2.185124 4.535881 3.303629 9.666447 8.604020 1.108286 10.604172 9.645799 10.598697 6.999865 6.517021 7.457000 9.325371 8.487320 9.281338 9.366277 8.384775 6.839485 5.178749 2.780180 6.014462 5.425001 3.545236 9.901774 7.962882 1.786095 0.000000 8.221099 4.187273 7.249072 7.980429 9.391701 9.530437 5.803057 8.356641 4.687864 5.526657 3.471674 9.360749 4.935639 2.172048 4.103865 2.678693 10.279019 9.595704 1.102893 11.297118 10.680078 11.485937 7.452265 7.545927 8.149872 10.214950 9.615283 9.958046 10.303240 8.841767 7.397053 6.364545 4.041761 6.009937 4.769483 2.425000 10.336870 9.084659 1.781935 1.782341 0.000000 5.893070 8.562058 7.202614 8.254124 7.648209 6.157546 7.700847 4.730473 8.785477 7.578667 9.258729 3.450738 9.608576 10.433629 10.723562 11.092809 2.177884 3.918193 11.131934 1.096203 3.438499 2.179940 7.318799 8.858791 9.015511 8.264618 7.852113 6.184159 5.602610 4.754995 5.144131 7.046461 8.869473 9.526735 11.453402 12.051137 2.504005 5.013973 10.583548 11.474888 12.071571 0.000000 4.959229 7.009097 6.323153 6.874090 6.156476 5.255692 6.604944 4.737354 7.958322 5.952251 8.152118 3.449618 9.174569 9.467477 10.343306 10.468616 3.915706 2.176913 9.942654 3.437815 1.096453 2.179523 7.068745 6.990886 7.925302 6.986923 5.735934 6.020728 4.477430 5.569975 5.141961 4.966121 7.087262 9.315992 11.292566 11.491509 5.013367 2.524974 9.526361 9.857760 11.028576 4.346348 0.000000 6.224397 8.586156 7.659154 8.463831 7.706506 6.453819 8.046051 5.470143 9.303765 7.580213 9.583129 3.944484 10.376982 10.835813 11.526311 11.728618 3.444641 3.445966 11.351355 2.182196 2.183795 1.095998 8.120008 8.821995 9.408331 8.416673 7.550041 6.864050 5.653268 5.941181 5.894820 6.756321 8.707324 10.426979 12.395522 12.721717 4.348794 4.361470 10.798460 11.463370 12.381796 2.514254 2.514594 0.000000 C20H22N2 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 0 268.2273999999999 AuxInfo=1/0/N:19,22,20,21,15,5,16,17,18,13,4,6,10,8,14,12,9,7,3,11,2,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.3,15.3,16.3,17.3,18.3,20.3/rA:44NNCCCCC3CC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s1s5;s3;s1;s7;s2s7;s2s9;s8;s9;s11;s13;s14s15;s12;s12;s14;s17;s18;s20s21;s3;s4;s4;s5;s5;s6;s6;s8;s8;s10;s2;s13;s15;s16;s17;s18;s19;s19;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5076639 0.1424084 0.1255713 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= 15576 NPrTT= 79134 LenC2= 13448 LenP2D= 42320. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 5.51D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 255 255 255 255 255 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -883.283691000908 -883.391880613251 -0.108189612344 -883.573931719364 -0.182051106112 -883.191965020728 0.381966698636 -883.582673162038 -0.390708141310 -883.626814790304 -0.044141628266 -883.627101840633 -0.000287050329 -883.627156678823 -0.000054838190 -883.627158815668 -0.000002136845 -883.627050856282 0.000107959386 -883.627051201915 -0.000000345633 -883.627051092760 0.000000109154 -883.627051379482 -0.000000286722 -883.627051384715 -0.000000005233 -883.627051385285 -0.000000000570 -883.627051385364 -0.000000000080 -883.627051385361 0.000000000003 -883.627051385 17 8.789642515187e+02 -5.398415885702e+03 1.962708659982e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=621354232. IVT= 231862 IEndB= 231862 NGot= 4160749568 MDV= 3548700017 LenX= 3548700017 LenY= 3548629880 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= 34980 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 4160748860 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=621135319. 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.45D-14 1.00D-09 XBig12= 4.70D+02 1.10D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.45D-14 1.00D-09 XBig12= 9.44D+01 2.10D+00. 132 vectors produced by pass 2 Test12= 1.45D-14 1.00D-09 XBig12= 3.49D-01 5.41D-02. 132 vectors produced by pass 3 Test12= 1.45D-14 1.00D-09 XBig12= 7.98D-05 7.06D-04. 78 vectors produced by pass 4 Test12= 1.45D-14 1.00D-09 XBig12= 2.56D-08 1.39D-05. 6 vectors produced by pass 5 Test12= 1.45D-14 1.00D-09 XBig12= 2.96D-12 1.22D-07. 3 vectors produced by pass 6 Test12= 1.45D-14 1.00D-09 XBig12= 1.47D-15 2.59D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 615 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 225.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 293.330 7.390 195.741 21.161 21.224 188.044 474.184 29.110 345.966 63.191 79.364 393.707 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3308.100S Wed May 3 06:34:26 2017 -14.03735 -13.98441 -9.92749 -9.92588 -9.92290 -9.91579 -9.90915 -9.90912 -9.90633 -9.90032 -9.89940 -9.89879 -9.89742 -9.89616 -9.89536 -9.89293 -9.89253 -9.89119 -9.89077 -9.88969 -9.88860 -9.88689 -0.89014 -0.84557 -0.76868 -0.75843 -0.72315 -0.70844 -0.68049 -0.67025 -0.66515 -0.65605 -0.63531 -0.61657 -0.59989 -0.54855 -0.54511 -0.53760 -0.52664 -0.52449 -0.50572 -0.48111 -0.47164 -0.45460 -0.43193 -0.42862 -0.41909 -0.41051 -0.40057 -0.39713 -0.38784 -0.38257 -0.38149 -0.36814 -0.36697 -0.36182 -0.36139 -0.35171 -0.34880 -0.33695 -0.32992 -0.32487 -0.32428 -0.31129 -0.30217 -0.29856 -0.29546 -0.28989 -0.28726 -0.28462 -0.28341 -0.27198 -0.22904 -0.21866 -0.21091 -0.19240 -0.17106 -0.16399 -0.03629 -0.03105 -0.02966 -0.00475 0.02839 0.04771 0.08155 0.08650 0.09113 0.09869 0.10008 0.10572 0.11234 0.11925 0.12069 0.12489 0.13095 0.13332 0.13985 0.14103 0.14429 0.14739 0.15010 0.15529 0.15588 0.15961 0.16452 0.17015 0.18024 0.18368 0.18685 0.19289 0.19563 0.20562 0.20839 0.21198 0.22189 0.22473 0.23789 0.24340 0.24458 0.24852 0.25297 0.25520 0.25987 0.26717 0.26913 0.27936 0.28282 0.28552 0.28811 0.29291 0.29953 0.30559 0.30953 0.31907 0.32752 0.33408 0.33895 0.34781 0.35117 0.35454 0.35731 0.36258 0.36549 0.36796 0.37296 0.37673 0.38162 0.38751 0.39075 0.39705 0.40167 0.40423 0.40544 0.41413 0.41586 0.42073 0.42558 0.43177 0.43912 0.44548 0.44944 0.45139 0.46462 0.46796 0.47477 0.48435 0.48751 0.49482 0.50861 0.51363 0.51641 0.52343 0.54954 0.55986 0.56509 0.59008 0.59965 0.60202 0.60852 0.62142 0.62676 0.63233 0.64133 0.64562 0.65004 0.66800 0.67380 0.71224 0.71929 0.73210 0.74276 0.75693 0.79161 0.82549 0.83727 0.84738 0.85338 0.86939 0.89971 0.91128 0.92069 0.92665 0.93265 0.94336 0.95457 0.95784 0.96640 0.96933 1.00116 1.00911 1.01772 1.02877 1.04854 1.05851 1.06228 1.06914 1.08866 1.08952 1.10006 1.11006 1.11882 1.14975 1.15975 1.17179 1.17763 1.18458 1.21561 1.21774 1.24225 1.25824 1.26472 1.28272 1.29128 1.31335 1.34237 1.35991 1.44405 1.45554 1.49936 1.50151 1.52319 1.63519 22.32197 22.35561 22.52427 22.54430 22.55893 22.56465 22.58019 22.61472 22.62360 22.63264 22.64432 22.65582 22.67798 22.68518 22.70254 22.70618 22.71596 22.78014 22.78809 22.82068 31.51120 31.57076 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 N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.177612 -0.419336 -0.118905 -0.488339 -0.443469 -0.370724 0.362925 -0.495868 0.099422 -0.433885 0.087184 0.448558 -0.441528 0.377392 -0.242322 -0.430576 -0.445553 -0.377365 -0.827552 -0.222281 -0.238692 -0.246756 0.199731 0.235619 0.211085 0.205542 0.224092 0.178300 0.238998 0.194361 0.249252 0.281037 0.311168 0.230623 0.217209 0.223302 0.230562 0.258061 0.224513 0.225436 0.236212 0.222896 0.221831 0.225454 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 N N C C C C C C C C C C C C C C C C C C C C -0.177612 -0.108168 0.080826 -0.041635 -0.013835 0.046574 0.362925 -0.052256 0.099422 -0.152848 0.087184 0.448558 -0.210905 0.377392 -0.025113 -0.207274 -0.214991 -0.119305 -0.141391 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