Gaussian 09 GINC-KIMIK2023 CBGUSER 000043821 EM64L-G09RevD.01 11-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 248.19469999999984 0 1 AuxInfo=1/0/N:17,18,19,20,11,12,13,8,9,10,14,5,6,7,16,15,4,3,2,1/E:(1,2)(3,4)(5,6,7)(8,9,10)(12,13,14)/CRV:1.3,2.3,3.3,4.3,15.3,16.3,18.2,20.1/rA:42O1NN2CCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s5;s4s6;s4s7;s5s6;s5s7;s6s7;s2s4;s1s2;s15;s16;s16;s3s17;s3s18;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s2;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27067.inp" -scrdir="/scratch/" chk=000043821.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 000043821 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 16 14 14 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 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 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 (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 1 2 2 2 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 20 15 14 15 38 19 20 8 9 10 14 8 11 12 21 9 11 13 22 10 12 13 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 17 18 19 39 20 40 41 42 1.2283 1.43 1.3939 1.0142 1.352 1.3519 1.5472 1.5471 1.5472 1.5309 1.5387 1.5378 1.5377 1.0958 1.5387 1.5377 1.5378 1.0956 1.5388 1.5377 1.5377 1.0956 1.0965 1.0976 1.0977 1.097 1.0976 1.0976 1.0969 1.0969 1.097 1.0969 1.0969 1.0969 1.0957 1.0961 1.4857 1.3748 1.3748 1.3856 1.0838 1.3857 1.0832 1.0851 1.0851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 14 14 15 19 8 8 8 9 9 10 8 8 8 11 11 12 9 9 9 11 11 13 10 10 10 12 12 13 4 4 4 5 5 24 4 4 4 6 6 26 4 4 4 7 7 28 5 5 5 6 6 30 5 5 5 7 7 32 6 6 6 7 7 34 2 2 2 4 4 36 1 1 2 15 15 17 16 16 19 16 16 20 3 3 17 3 3 18 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 15 38 38 20 9 10 14 10 14 14 11 12 21 12 21 21 11 13 22 13 22 22 12 13 23 13 23 23 5 24 25 24 25 25 6 26 27 26 27 27 7 28 29 28 29 29 6 30 31 30 31 31 7 32 33 32 33 33 7 34 35 34 35 35 4 36 37 36 37 37 2 16 16 17 18 18 19 39 39 20 40 40 17 41 41 18 42 42 122.9382 117.0001 119.548 116.364 108.6274 108.6331 110.3063 108.6183 110.3006 110.3036 109.2187 109.2184 109.7277 109.2391 109.7275 109.6927 109.2144 109.2206 109.7176 109.2408 109.7308 109.6998 109.2198 109.2084 109.7038 109.2423 109.7277 109.7219 110.4504 111.4355 110.2843 108.1617 109.6337 106.7785 110.4534 110.2335 111.1916 109.6248 108.5446 106.7023 110.4552 110.2054 110.231 109.6125 109.5931 106.668 110.0562 109.9464 109.9895 109.9483 109.9811 106.8679 110.06 109.9796 109.9506 109.9721 109.9545 106.8726 110.057 109.9571 109.9737 109.9488 109.9816 106.8713 110.8819 110.3406 106.9734 110.6509 110.6327 107.2341 124.3708 119.2433 116.3764 118.9849 118.9847 122.0304 116.7602 123.0171 120.222 116.757 124.2171 118.9969 124.043 115.1679 120.789 124.0453 115.1507 120.8025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 15 15 15 38 38 38 14 14 38 38 20 20 19 19 9 9 9 10 10 10 14 14 14 8 8 8 10 10 10 14 14 14 8 8 8 9 9 9 14 14 14 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 21 21 21 8 8 8 12 12 12 21 21 21 8 8 8 11 11 11 21 21 21 11 11 11 13 13 13 22 22 22 9 9 9 13 13 13 22 22 22 9 9 9 11 11 11 22 22 22 12 12 12 13 13 13 23 23 23 10 10 10 13 13 13 23 23 23 10 10 10 12 12 12 23 23 23 1 1 2 2 15 15 18 18 15 15 17 17 16 16 39 39 16 16 40 40 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 14 14 14 14 14 14 15 15 15 15 19 19 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 4 36 37 4 36 37 1 16 1 16 17 41 18 42 5 24 25 5 24 25 5 24 25 6 26 27 6 26 27 6 26 27 7 28 29 7 28 29 7 28 29 2 36 37 2 36 37 2 36 37 4 24 25 4 24 25 4 24 25 6 30 31 6 30 31 6 30 31 7 32 33 7 32 33 7 32 33 4 26 27 4 26 27 4 26 27 5 30 31 5 30 31 5 30 31 7 34 35 7 34 35 7 34 35 4 28 29 4 28 29 4 28 29 5 32 33 5 32 33 5 32 33 6 34 35 6 34 35 6 34 35 17 18 17 18 19 39 19 39 20 40 20 40 3 41 3 41 3 42 3 42 -120.0066 2.9496 119.2785 68.2659 -168.7779 -52.449 0.012 -178.851 171.5378 -7.3252 -0.0156 -179.9243 0.0188 -179.534 58.9937 -61.2574 -179.6647 -58.9887 -179.2397 62.3529 179.9989 59.7478 -58.6595 -58.9963 179.7048 61.5783 58.9954 -62.3034 179.57 179.995 58.6962 -59.4304 58.9803 -62.2858 -179.7611 -59.0079 179.726 62.2507 179.9944 58.7283 -58.747 -60.1582 177.0651 58.3648 59.8432 -62.9335 178.3661 179.8315 57.0548 -61.6456 -59.7046 62.4911 178.5688 59.7068 -178.0976 -62.0199 179.9797 -57.8247 58.253 59.836 -178.9077 -61.4891 -59.5625 61.6938 179.1124 -179.8481 -58.5918 58.8268 -59.8383 61.4717 178.8924 59.5603 -179.1297 -61.709 179.8673 -58.8227 58.598 59.7087 -178.6319 -62.4356 -59.7034 61.9559 178.1523 -179.9802 -58.3209 57.8755 -59.8342 178.9106 61.496 59.5655 -61.6897 -179.1043 179.8629 58.6077 -58.8069 59.8311 -178.9045 -61.4849 -59.5647 61.6997 179.1193 -179.8812 -58.6167 58.8029 -59.6902 61.9271 178.6733 59.7197 -178.663 -61.9167 -179.9923 -58.375 58.3712 59.828 -61.4864 -178.905 -59.5609 179.1246 61.706 -179.8845 58.8011 -58.6175 -59.8349 178.8957 61.4764 59.5611 -61.7082 -179.1276 179.8882 58.6188 -58.8005 -25.8976 154.0826 153.0268 -26.993 179.9878 -0.3249 0.0081 179.6955 -179.9849 -1.9658 -0.0053 178.0138 0.0028 179.9066 -179.6938 0.21 -0.0089 179.5199 -178.1361 1.3926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 252 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 42 42 42 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= 13530 NPrTT= 68382 LenC2= 12049 LenP2D= 39154. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.19D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00166 0.00410 0.00628 0.00943 0.00944 0.00969 0.01083 0.01086 0.01114 0.01367 0.01793 0.02002 0.02276 0.02307 0.02314 0.02340 0.02371 0.02412 0.02605 0.02730 0.02763 0.03893 0.04108 0.04126 0.04232 0.04380 0.04442 0.04592 0.04625 0.04648 0.04650 0.04687 0.04769 0.04844 0.04937 0.05113 0.05217 0.05316 0.05447 0.06071 0.06195 0.06347 0.07193 0.07263 0.07716 0.07760 0.07769 0.07773 0.07811 0.07850 0.07884 0.07980 0.08695 0.08750 0.08800 0.09105 0.09392 0.09720 0.09951 0.13320 0.14555 0.14733 0.14905 0.15264 0.16002 0.16045 0.16238 0.22087 0.22369 0.23001 0.23204 0.23621 0.24553 0.24780 0.24857 0.25056 0.25362 0.25819 0.25966 0.26136 0.26200 0.26604 0.28438 0.28539 0.28587 0.28685 0.29497 0.31097 0.33855 0.33934 0.33948 0.33955 0.33986 0.34019 0.34021 0.34026 0.34028 0.34034 0.34036 0.34079 0.34106 0.34164 0.34172 0.34178 0.34845 0.35386 0.35454 0.35519 0.35685 0.37388 0.41972 0.43962 0.45224 0.46060 0.47428 0.48645 0.50350 0.53613 0.54827 0.88873 RFO step: Lambda=-1.25657662D-07. 1 2 3 0.00143278 0.00000215 0.00000000 0.00000124 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 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 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0.00000 0.00002 -0.00001 -0.00003 -0.00001 0.00005 0.00003 0.00006 -0.00001 -0.00008 0.00002 -0.00003 -0.00010 0.00000 -0.00002 -0.00009 0.00001 0.00002 0.00002 -0.00001 0.00004 0.00004 0.00001 0.00010 0.00010 0.00007 -0.00001 -0.00001 -0.00003 -0.00005 -0.00005 -0.00006 -0.00011 -0.00010 -0.00012 -0.00439 -0.00459 -0.00432 -0.00451 -0.00011 0.00015 0.00009 0.00034 -0.00001 -0.00010 -0.00019 -0.00029 0.00004 -0.00042 -0.00022 -0.00068 0.00018 -0.00039 0.00029 -0.00027 2.40261 2.78163 2.61644 1.92848 2.58662 2.58120 2.94382 2.93983 2.94387 2.93584 2.93627 2.93501 2.93499 2.09410 2.93443 2.93421 2.93535 2.09348 2.93271 2.93441 2.93476 2.09368 2.09862 2.09873 2.09396 2.09445 2.09830 2.09648 2.09472 2.09567 2.09561 2.09444 2.09485 2.09490 2.08863 2.09640 2.85957 2.67668 2.68026 2.66657 2.06718 2.67159 2.07145 2.07017 2.07103 2.13762 2.06542 2.07815 2.03866 1.89943 1.89428 1.94320 1.89857 1.94217 1.88511 1.90548 1.90955 1.90912 1.91072 1.91505 1.91387 1.91252 1.90917 1.90650 1.90994 1.91291 1.91275 1.90823 1.90935 1.90773 1.91018 1.91351 1.91478 1.92730 1.91911 1.91615 1.90541 1.91887 1.87628 1.92336 1.91417 1.91513 1.92571 1.92000 1.86461 1.92735 1.91743 1.91263 1.91753 1.91890 1.86913 1.91200 1.91911 1.92157 1.92065 1.92056 1.86964 1.91209 1.92099 1.91882 1.92113 1.91986 1.87066 1.91131 1.92128 1.91956 1.91875 1.92111 1.87156 2.00043 1.85408 1.89898 1.91572 1.90420 1.88704 2.14395 2.11374 2.02540 2.05914 2.16676 2.05679 2.07974 2.08015 2.12325 2.07664 2.12893 2.07694 2.15644 2.01871 2.10803 2.15788 2.01987 2.10542 -1.92070 0.19782 2.22566 1.28952 -2.87514 -0.84730 -0.03717 3.11906 3.03531 -0.09165 -0.00417 3.13506 0.01192 -3.12210 1.03292 -1.07081 -3.13168 -1.03064 -3.13437 1.08794 -3.10328 1.07618 -0.98469 -1.02821 3.13170 1.08857 1.03265 -1.09063 -3.13375 3.10737 0.98410 -1.05903 1.03391 -1.08387 -3.13292 -1.03021 3.13520 1.08615 -3.14037 1.02504 -1.02401 -1.07553 3.12327 1.05847 1.04678 -1.03760 -3.10241 3.12954 1.04515 -1.01965 -1.04625 1.06565 3.11996 1.04444 -3.12683 -1.07253 3.14121 -1.03007 1.02424 1.04486 -3.12546 -1.06945 -1.04511 1.06775 3.12376 3.13693 -1.03339 1.02262 -1.04271 1.07199 3.12872 1.04477 -3.12372 -1.06698 -3.13656 -1.02186 1.03487 1.04394 -3.12283 -1.06993 -1.04987 1.06654 3.11944 3.13975 -1.02703 1.02587 -1.04688 3.12437 1.06803 1.04646 -1.06547 -3.12181 -3.13877 1.03249 -1.02385 1.04783 -3.12391 -1.06545 -1.04757 1.06388 3.12234 3.13756 -1.03418 1.02428 -1.04969 1.06803 3.12086 1.04190 -3.12356 -1.07073 3.13881 -1.02665 1.02618 1.04510 -1.06951 -3.12696 -1.04598 3.12259 1.06514 3.13623 1.02162 -1.03583 -1.04308 3.12713 1.06926 1.04731 -1.06566 -3.12353 -3.13567 1.03454 -1.02333 -0.37493 2.73203 2.75230 -0.42392 3.13120 -0.00085 0.02203 -3.11003 -3.12192 -0.02023 -0.01491 3.08677 -0.01296 3.13111 3.11885 -0.02026 -0.00231 3.13136 -3.10520 0.02847 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000128 0.000016 0.009664 0.001433 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.379533e-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 1 2 2 2 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 20 15 14 15 38 19 20 8 9 10 14 8 11 12 21 9 11 13 22 10 12 13 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 17 18 19 39 20 40 41 42 1.2713 1.4719 1.3845 1.0205 1.3688 1.3659 1.5578 1.5557 1.5578 1.5536 1.5538 1.5532 1.5531 1.1082 1.5529 1.5527 1.5533 1.1078 1.552 1.5528 1.553 1.1079 1.1106 1.1106 1.1081 1.1083 1.1104 1.1094 1.1085 1.109 1.109 1.1083 1.1086 1.1086 1.1053 1.1094 1.5135 1.4164 1.4183 1.4112 1.0939 1.4138 1.0962 1.0955 1.0959 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 14 14 15 19 8 8 8 9 9 10 8 8 8 11 11 12 9 9 9 11 11 13 10 10 10 12 12 13 4 4 4 5 5 24 4 4 4 6 6 26 4 4 4 7 7 28 5 5 5 6 6 30 5 5 5 7 7 32 6 6 6 7 7 34 2 2 2 4 4 36 1 1 2 15 15 17 16 16 19 16 16 20 3 3 17 3 3 18 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 15 38 38 20 9 10 14 10 14 14 11 12 21 12 21 21 11 13 22 13 22 22 12 13 23 13 23 23 5 24 25 24 25 25 6 26 27 26 27 27 7 28 29 28 29 29 6 30 31 30 31 31 7 32 33 32 33 33 7 34 35 34 35 35 4 36 37 36 37 37 2 16 16 17 18 18 19 39 39 20 40 40 17 41 41 18 42 42 122.4822 118.3217 119.0861 116.8029 108.8329 108.5353 111.3288 108.7817 111.2812 108.0081 109.1746 109.4069 109.3827 109.4777 109.7246 109.6592 109.5778 109.3878 109.2314 109.4326 109.603 109.5945 109.3354 109.3974 109.2996 109.4455 109.6375 109.711 110.4255 109.9641 109.7852 109.1678 109.9436 107.5028 110.198 109.6713 109.7313 110.3335 110.0082 106.839 110.4278 109.8648 109.589 109.8656 109.9425 107.0903 109.5509 109.9566 110.0979 110.0458 110.0395 107.121 109.5534 110.064 109.9427 110.0744 109.9983 107.1794 109.5087 110.0812 109.9839 109.9379 110.0718 107.231 114.612 106.2332 108.8203 109.7664 109.0915 108.1126 122.8425 121.1047 116.0473 117.9527 124.1815 117.8378 119.1681 119.1828 121.6469 118.9854 122.007 118.9691 123.5531 115.6672 120.7795 123.6403 115.7317 120.6268 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 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 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 15 15 15 38 38 38 14 14 38 38 20 20 19 19 9 9 9 10 10 10 14 14 14 8 8 8 10 10 10 14 14 14 8 8 8 9 9 9 14 14 14 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 21 21 21 8 8 8 12 12 12 21 21 21 8 8 8 11 11 11 21 21 21 11 11 11 13 13 13 22 22 22 9 9 9 13 13 13 22 22 22 9 9 9 11 11 11 22 22 22 12 12 12 13 13 13 23 23 23 10 10 10 13 13 13 23 23 23 10 10 10 12 12 12 23 23 23 1 1 2 2 15 15 18 18 15 15 17 17 16 16 39 39 16 16 40 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 14 14 14 14 14 14 15 15 15 15 19 19 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 4 36 37 4 36 37 1 16 1 16 17 41 18 42 5 24 25 5 24 25 5 24 25 6 26 27 6 26 27 6 26 27 7 28 29 7 28 29 7 28 29 2 36 37 2 36 37 2 36 37 4 24 25 4 24 25 4 24 25 6 30 31 6 30 31 6 30 31 7 32 33 7 32 33 7 32 33 4 26 27 4 26 27 4 26 27 5 30 31 5 30 31 5 30 31 7 34 35 7 34 35 7 34 35 4 28 29 4 28 29 4 28 29 5 32 33 5 32 33 5 32 33 6 34 35 6 34 35 6 34 35 17 18 17 18 19 39 19 39 20 40 20 40 3 41 3 41 3 42 3 -110.1718 11.2143 127.4022 73.6805 -164.9335 -48.7456 -2.1433 178.6996 173.9762 -5.1809 -0.2352 179.6041 0.6857 -178.9114 59.1823 -61.3515 -179.4332 -59.056 -179.5897 62.3285 -177.8036 61.6626 -56.4191 -58.913 179.4379 62.37 59.1698 -62.4793 -179.5472 178.0443 56.3953 -60.6727 59.2397 -62.1011 -179.5039 -59.0311 179.6282 62.2253 -179.9386 58.7206 -58.6822 -61.6369 178.9336 60.6422 59.9636 -59.466 -177.7574 179.3002 59.8707 -58.4207 -59.9437 61.0653 178.7657 59.8446 -179.1463 -61.4459 179.9813 -59.0096 58.6908 59.8679 -179.0726 -61.2736 -59.8768 61.1827 178.9817 179.7323 -59.2082 58.5908 -59.7425 61.4223 179.2639 59.8595 -178.9757 -61.1341 -179.7097 -58.545 59.2966 59.814 -178.931 -61.3037 -60.1528 61.1023 178.7295 179.8935 -58.8515 58.7757 -59.9854 179.009 61.1914 59.9539 -61.0516 -178.8693 -179.8377 59.1567 -58.6609 60.0352 -178.9869 -61.0468 -60.0206 60.9573 178.8974 179.7659 -59.2562 58.6839 -60.1424 61.1979 178.8113 59.6984 -178.9614 -61.3479 179.8418 -58.818 58.7955 59.879 -61.2795 -179.1611 -59.9322 178.9093 61.0278 179.6872 58.5287 -59.3529 -59.7634 179.172 61.2654 60.0097 -61.0549 -178.9615 -179.6546 59.2808 -58.6257 -21.2301 156.7968 157.9428 -24.0303 179.411 -0.057 1.2568 -178.2112 -178.8724 -1.1537 -0.8434 176.8753 -0.7448 179.4237 178.7096 -1.1218 -0.1425 179.4356 -177.9314 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 248.19469999999984 AuxInfo=1/0/N:17,18,19,20,11,12,13,8,9,10,14,5,6,7,16,15,4,3,2,1/E:(1,2)(3,4)(5,6,7)(8,9,10)(12,13,14)/CRV:1.3,2.3,3.3,4.3,15.3,16.3,18.2,20.1/rA:42O1NN2CCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s5;s4s6;s4s7;s5s6;s5s7;s6s7;s2s4;s1s2;s15;s16;s16;s3s17;s3s18;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s2;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.320533 0.000000 4.966222 5.026169 0.000000 3.968813 2.439161 7.214775 0.000000 6.232471 4.348668 8.297049 2.534727 0.000000 5.364114 4.346519 8.121669 2.534763 2.520206 0.000000 6.243789 4.973387 9.638341 2.534854 2.520207 2.520175 0.000000 4.990133 2.933468 7.205153 1.547183 1.538673 2.949882 2.949920 0.000000 3.854654 2.930165 7.002963 1.547105 2.949788 1.538738 2.949875 2.513252 0.000000 5.003981 3.796278 8.712208 1.547158 2.949877 2.949675 1.538761 2.513385 2.513088 0.000000 6.141371 4.625641 8.099275 2.961573 1.537807 1.537740 2.946904 2.508015 2.507947 3.548494 0.000000 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13244 0.85925 0.96950 0.84431 1.27850 1.06363 1.06756 0.43624 0.24852 0.33462 1.15911 0.83114 0.82151 0.70422 0.99809 1.04545 1.08669 0.16589 0.26305 0.30443 1.15978 0.83031 0.89594 0.72671 1.09318 1.01561 0.81615 0.15498 0.02651 0.26535 1.17432 0.81398 0.72343 0.47252 0.86640 0.86030 0.86526 -0.09324 -0.08869 -0.11397 1.17429 0.81411 0.71982 0.58349 0.85668 0.89675 0.87670 0.02212 0.11603 0.05650 1.17428 0.81411 0.71931 0.58424 0.86054 0.86058 0.91016 0.02409 0.02053 0.15437 1.17429 0.81412 0.71996 0.58207 0.89553 0.87372 0.86179 0.11593 0.05336 0.01294 1.17426 0.81409 0.71989 0.65445 0.89258 0.88381 0.90095 0.18777 0.11314 0.21757 1.17425 0.81410 0.71947 0.66019 0.89745 0.91368 0.86874 0.15001 0.22069 0.11114 1.17426 0.81411 0.71958 0.66033 0.86578 0.89396 0.91796 0.08069 0.18036 0.26341 1.17426 0.81417 0.72183 0.63364 0.92161 0.88674 0.86725 0.23292 0.14487 0.06626 1.17426 0.81417 0.72206 0.63476 0.88813 0.87930 0.90833 0.14805 0.09878 0.19619 1.17426 0.81417 0.72186 0.63498 0.88987 0.90876 0.87736 0.14055 0.19024 0.11092 1.17422 0.81411 0.72723 0.69223 0.80942 0.91425 0.95454 0.04157 0.15373 0.28555 1.17445 0.81398 0.79220 0.20559 0.87927 0.85801 0.79106 0.11618 0.09442 0.11836 1.17431 0.81382 0.76481 0.38400 0.93259 0.93521 0.77457 -0.10449 -0.18561 0.20646 1.17431 0.81397 0.75498 0.53188 0.92597 0.96949 0.75868 -0.03670 0.19620 0.20222 1.17428 0.81396 0.75095 0.52770 0.94807 0.93764 0.77974 0.16554 -0.00519 0.23999 1.17439 0.81413 0.77041 0.48018 0.97511 0.87735 0.75231 0.18258 0.10792 0.21947 1.17438 0.81411 0.76858 0.48261 0.88485 0.96659 0.75404 0.12836 0.17649 0.21270 0.52404 0.26984 0.52373 0.26676 0.52385 0.26944 0.52271 0.29409 0.51981 0.26890 0.51852 0.26190 0.51937 0.26785 0.51958 0.27324 0.51899 0.26501 0.51975 0.27437 0.52021 0.28359 0.52010 0.28115 0.51981 0.27313 0.52003 0.27593 0.51976 0.27738 0.51122 0.22010 0.52009 0.24679 0.50077 0.18409 0.51191 0.20947 0.51931 0.24527 0.52152 0.22717 0.52220 0.23035 3.5432 -1.3296 2.0843 4.3205 -130.3741 -123.6395 -119.1691 -4.5696 -1.7302 1.7536 -5.9799 0.7547 5.2252 -4.5696 -1.7302 1.7536 50.9345 -13.8940 2.1690 4.3718 67.3590 -6.6578 -4.3380 1.3313 7.7073 1.0611 -8124.4459 -1194.9371 -652.5265 -471.9844 45.6092 41.6122 3.1517 4.0533 5.3871 -1532.2427 -1417.9085 -314.5597 -9.6107 -20.8293 5.8616 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19469999999984 AuxInfo=1/0/N:17,18,19,20,11,12,13,8,9,10,14,5,6,7,16,15,4,3,2,1/E:(1,2)(3,4)(5,6,7)(8,9,10)(12,13,14)/CRV:1.3,2.3,3.3,4.3,15.3,16.3,18.2,20.1/rA:42O1NN2CCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s5;s4s6;s4s7;s5s6;s5s7;s6s7;s2s4;s1s2;s15;s16;s16;s3s17;s3s18;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s2;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.332915 0.000000 5.110277 5.170927 0.000000 3.898794 2.546555 7.449020 0.000000 6.212127 4.529465 8.704177 2.555521 0.000000 5.239985 4.513106 8.434408 2.549473 2.537195 0.000000 6.128613 5.094446 9.922554 2.553972 2.537304 2.536913 0.000000 4.994909 3.085775 7.547798 1.557807 1.553839 2.968406 2.971795 0.000000 3.724805 3.067550 7.240202 1.555684 2.977132 1.552891 2.973471 2.532103 0.000000 4.894920 3.868184 8.924366 1.557753 2.970764 2.970117 1.551961 2.529067 2.531249 0.000000 6.090639 4.829302 8.510370 2.989602 1.553151 1.552738 2.974129 2.532195 2.537401 3.581632 0.000000 6.869732 5.376145 9.986625 2.993202 1.553137 2.974220 1.552838 2.535829 3.586979 2.532931 2.536376 0.000000 6.007512 5.364123 9.753817 2.989755 2.974108 1.553323 1.553030 3.581925 2.534907 2.534059 2.535484 2.535529 0.000000 2.870048 1.471871 6.627539 1.553641 3.940762 3.935737 3.905261 2.569272 2.566791 2.517301 4.429995 4.402661 4.400131 0.000000 1.271335 1.384542 4.371542 3.562401 5.635466 5.099462 6.036014 4.311916 3.590213 4.825525 5.638910 6.497738 6.040834 2.504433 0.000000 2.427927 2.459219 2.859679 4.790274 6.495111 6.088707 7.297909 5.210983 4.700949 6.183166 6.414226 7.571111 7.227260 3.850878 1.513452 0.000000 2.871208 3.708901 2.449501 6.026979 7.859285 7.233935 8.493967 6.585123 5.830660 7.332167 7.693437 8.888063 8.342188 4.988848 2.511275 1.416431 0.000000 3.703117 2.962140 2.450347 5.101315 6.288953 6.240968 7.567313 5.100008 5.046114 6.610754 6.229998 7.557713 7.519120 4.416500 2.591181 1.418344 2.427807 0.000000 4.270390 4.874663 1.368761 7.217137 8.821541 8.295980 9.699277 7.592067 6.980114 8.596580 8.612115 9.970474 9.510404 6.247538 3.810057 2.438441 1.411162 2.766740 0.000000 4.846547 4.359461 1.365920 6.497626 7.517173 7.480587 8.933532 6.403761 6.365701 8.017240 7.388885 8.856304 8.826442 5.822104 3.862352 2.440079 2.764990 1.413804 2.329239 0.000000 7.037442 5.165400 8.983813 3.514778 1.108162 3.502637 3.502220 2.187546 3.978745 3.971839 2.191363 2.190507 3.978594 4.748308 6.320267 7.009669 8.408260 6.595331 9.255348 7.718249 0.000000 5.518978 5.142408 8.532852 3.508108 3.501451 1.107836 3.501200 3.969386 2.184510 3.971506 2.189187 3.977718 2.189592 4.742611 5.486407 6.355299 7.385413 6.518223 8.382573 7.658520 4.349944 0.000000 6.910603 5.999980 10.936722 3.512550 3.501903 3.502288 1.107938 3.972933 3.973938 2.184653 3.978748 2.189796 2.190914 4.697437 6.925143 8.253216 9.406878 8.594313 10.654930 9.975610 4.349759 4.349697 0.000000 4.800102 2.773550 6.635810 2.200350 2.186547 3.355596 3.980961 1.110577 2.780906 3.502829 2.767952 3.499483 4.327643 2.830259 3.913892 4.531681 5.939976 4.197330 6.814611 5.431478 2.508165 4.171764 5.026060 0.000000 5.480975 3.394687 7.944081 2.198071 2.196624 3.982439 3.370400 1.110618 3.503029 2.782024 3.503091 2.787496 4.336682 2.785263 4.748459 5.639528 7.005542 5.513498 8.002840 6.794303 2.518030 5.026363 4.188020 1.791302 0.000000 3.313167 3.364558 7.434418 2.192856 3.988315 2.198913 3.371146 3.500271 1.108098 2.783474 3.507492 4.339360 2.788395 2.779473 3.567287 4.805785 5.740308 5.426400 6.977986 6.731563 5.032780 2.520411 4.188271 3.791967 4.356409 0.000000 3.418514 2.739499 6.271467 2.193817 3.374951 2.194928 3.985009 2.784572 1.108350 3.500343 2.788565 4.339948 3.503468 2.814883 3.071933 3.913493 5.064868 4.124169 6.104752 5.380919 4.193980 2.515083 5.028521 2.572129 3.795726 1.779853 0.000000 5.391749 4.132837 9.285378 2.198885 3.365821 3.982502 2.193800 2.781169 3.502840 1.110395 4.333577 2.780911 3.503422 2.739607 5.229987 6.565629 7.726598 6.958703 8.979874 8.358488 4.182826 5.027056 2.514443 3.799085 2.571724 3.795500 4.357705 0.000000 4.608416 4.120541 9.108966 2.194602 3.983214 3.367111 2.194071 3.498817 2.781143 1.109431 4.334556 3.502255 2.784262 2.734656 4.827659 6.285967 7.284389 6.928775 8.620516 8.335916 5.027336 4.185218 2.514994 4.358819 3.792442 2.572600 3.790933 1.785463 0.000000 7.134819 5.937538 9.471872 4.001412 2.194600 2.195383 3.368932 3.501446 3.505609 4.332677 1.108495 2.785368 2.784504 5.490193 6.726625 7.474184 8.734563 7.241168 9.616771 8.340169 2.525128 2.523756 4.192512 3.777770 4.357793 4.361778 3.798101 5.058352 5.059667 0.000000 5.940667 4.651766 7.723695 3.381464 2.196798 2.195682 3.985585 2.783047 2.788330 4.333326 1.109002 3.505856 3.504739 4.601025 5.352748 5.887767 7.159297 5.528774 7.945224 6.576210 2.523572 2.520721 5.032596 2.555822 3.794092 3.798782 2.579915 5.059819 5.060578 1.783942 0.000000 7.256018 5.588436 10.324523 3.386723 2.196324 3.985517 2.196195 2.788257 4.338834 2.784407 3.505557 1.108968 3.504944 4.555470 6.824177 7.904325 9.236218 7.876242 10.320786 9.177410 2.521724 5.031636 2.521061 3.796218 2.579281 5.064921 5.066343 2.570857 3.794205 3.795724 4.360603 0.000000 7.819541 6.396382 10.836133 4.003683 2.194299 3.368273 2.194751 3.503872 4.336745 3.501575 2.784686 1.108346 2.783679 5.467460 7.471241 8.501587 9.817727 8.426612 10.866980 9.682252 2.524400 4.190060 2.524895 4.350019 3.797571 5.063869 5.063921 3.791331 4.356134 2.573665 3.795354 1.784466 0.000000 7.063426 6.386520 10.619647 4.001239 3.367458 2.196406 2.194305 4.332301 3.504192 3.502135 2.784435 2.783129 1.108563 5.465569 7.072246 8.193090 9.319938 8.392189 10.441110 9.655283 4.190505 2.525378 2.524916 5.049771 5.061034 3.799376 4.358408 4.356062 3.794258 2.573251 3.795031 3.793583 2.570930 0.000000 5.791976 5.567519 9.933448 3.380515 3.985034 2.195176 2.196047 4.332604 2.782942 2.785461 3.503803 3.504547 1.108591 4.550304 6.058562 7.328970 8.313742 7.811447 9.544027 9.126797 5.032008 2.520217 2.522759 5.054515 5.061871 2.576636 3.791914 3.796364 2.575138 3.794250 4.358335 4.359583 3.794124 1.784930 0.000000 2.376549 2.073046 6.891336 2.190167 4.739492 4.226674 4.187495 3.525043 2.803835 2.744619 5.042925 5.009913 4.530314 1.105253 2.535998 4.035217 4.940717 4.895627 6.300446 6.268790 5.650553 4.905233 4.845437 3.839043 3.796590 2.559582 3.163454 3.075614 2.494568 6.062545 5.278741 5.224307 6.034250 5.636823 4.406553 0.000000 3.683870 2.109699 7.144190 2.184534 4.225764 4.728287 4.169938 2.806959 3.520484 2.723597 5.039388 4.519422 4.994130 1.109434 3.252504 4.477445 5.591595 4.957311 6.804629 6.319274 4.907647 5.640492 4.824694 3.191247 2.564519 3.786118 3.830891 2.474797 3.047983 6.057620 5.280389 4.397142 5.625642 6.018968 5.204936 1.792999 0.000000 3.230533 1.020504 4.934555 2.977416 4.458848 4.905627 5.471967 2.986118 3.623674 4.354629 4.902052 5.468304 5.839646 2.152451 2.081369 2.589777 3.937933 2.606667 4.891963 3.949555 4.889736 5.576647 6.415158 2.427069 3.150050 4.142701 3.179139 4.490070 4.807157 5.993703 4.601516 5.591577 6.471540 6.792981 6.202714 2.984028 2.453549 0.000000 2.551675 4.007832 3.436423 6.198460 8.264351 7.431782 8.578960 6.982099 5.979685 7.354342 8.085118 9.150292 8.408189 5.075416 2.686512 2.171161 1.093912 3.420961 2.192696 3.858609 8.920166 7.562682 9.415465 6.479547 7.399086 5.690576 5.352268 7.760626 7.143747 9.127748 7.664575 9.502940 10.096452 9.419937 8.239212 4.789456 5.686400 4.457562 0.000000 4.078360 2.736313 3.419100 4.522598 5.380327 5.626836 6.897894 4.254740 4.567426 6.058310 5.405605 6.718090 6.918065 4.074417 2.867894 2.204860 3.440580 1.096176 3.860717 2.168335 5.590923 5.993816 7.949782 3.266806 4.668168 5.150264 3.666915 6.382119 6.530631 6.397898 4.683018 7.020157 7.555000 7.736491 7.345518 4.760612 4.572218 2.138138 4.354499 0.000000 4.953858 5.841972 2.091071 8.181102 9.869380 9.228318 10.643437 8.636845 7.901949 9.512540 9.622164 10.986130 10.415928 7.161715 4.694380 3.439524 2.184875 3.861722 1.095491 3.304011 10.330682 9.261053 11.573266 7.887058 9.044784 7.802986 7.051524 9.901265 9.456483 10.618693 8.964379 11.343788 11.885882 11.354052 10.376769 7.107514 7.710149 5.922970 2.545805 4.954889 0.000000 5.824905 5.060018 2.089662 7.015506 7.692282 7.875335 9.362532 6.691296 6.905281 8.556139 7.578573 9.113724 9.269606 6.487195 4.769292 3.441116 3.860385 2.186016 3.305378 1.095948 7.741783 8.052406 10.429127 5.642406 7.054650 7.400029 5.896085 8.872410 8.985347 8.460657 6.682815 9.418560 9.878492 10.025247 9.675610 7.056229 6.931850 4.490400 4.953707 2.503248 4.173228 0.000000 0.8709206 0.1587949 0.1504315 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= 237 237 237 237 237 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 13530 NPrTT= 68382 LenC2= 11950 LenP2D= 38708. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.30D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 236 236 237 237 237 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -844.202142496963 -844.172816094533 0.029326402429 -844.476244994945 -0.303428900411 -844.342027054872 0.134217940073 -844.595164450982 -0.253137396110 -844.613631623280 -0.018467172298 -844.614600325144 -0.000968701864 -844.614701631714 -0.000101306570 -844.614713472694 -0.000011840980 -844.614675062467 0.000038410227 -844.614675175768 -0.000000113300 -844.614675789002 -0.000000613234 -844.614676061011 -0.000000272009 -844.614676119258 -0.000000058247 -844.614676121303 -0.000000002045 -844.614676121983 -0.000000000680 -844.614676122043 -0.000000000060 -844.614676122047 -0.000000000004 -844.614676122 18 8.415741775085e+02 -5.123240791615e+03 1.857749748875e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274105. IVT= 200170 IEndB= 200170 NGot= 939524096 MDV= 492602932 LenX= 492602932 LenY= 492542955 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.39402012e+00 -5.23112640e-01 8.20036204e-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 8 7 7 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 0.009629618 0.053680688 -0.028639186 -0.028935243 0.001469379 -0.008446500 -0.009002404 -0.008273454 0.000378440 0.004308352 -0.001341503 -0.002516276 0.001078746 0.001800276 -0.001298166 0.001055216 0.001251016 0.003421093 -0.002756680 -0.001342551 -0.000392930 0.004702203 -0.001856078 0.000105149 0.002074482 -0.001295281 -0.002870673 -0.000530444 -0.000592831 0.000445836 0.000212044 -0.002421688 -0.001431698 0.002906429 -0.000149126 0.001379933 0.002340057 0.000540072 -0.002601188 0.013027847 0.005182565 0.004559154 0.004964029 -0.033240455 0.025930793 0.039954838 0.016801925 0.008337830 -0.017670524 0.011890113 -0.004208917 -0.002228894 -0.023338659 0.002848430 -0.021529306 -0.000089255 -0.002658847 -0.008898301 -0.022086841 0.001453101 0.000311071 -0.006395708 0.004351958 -0.001423740 -0.001508792 -0.007229190 0.006203591 0.004272712 0.001025251 -0.008069848 -0.003595780 -0.002160219 0.001142392 0.003063901 0.007846445 -0.001125901 0.006526192 -0.002558777 -0.007042149 -0.002207632 0.001587648 0.000283593 0.001751728 0.007950372 -0.001785300 0.006158481 -0.004202737 0.005706594 -0.004304573 -0.002252940 -0.006591808 -0.004429445 -0.001054645 0.001296520 0.001646390 0.007554010 0.005883204 -0.004126782 -0.002293481 0.006170266 -0.003861681 -0.002551605 -0.000481727 0.006390772 -0.004186294 -0.004114304 0.003225670 -0.004738868 0.007147868 0.004324971 0.008683504 -0.002781336 -0.003218073 0.001884948 0.004185850 0.005955228 -0.001431829 0.007044489 -0.001308194 0.000074354 -0.007052928 0.003182902 -0.001234429 0.000391535 -0.008130597 0.001141146 0.053680688 0.009916359 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -844.632304159479 -844.632348836644 -0.000044677165 -844.632348731410 0.000000105234 -844.632349051881 -0.000000320470 -844.632349126435 -0.000000074554 -844.632349146711 -0.000000020276 -844.632349147712 -0.000000001000 -844.632349147792 -0.000000000080 -844.632349147795 -0.000000000004 -844.632349148 9 8.402782898772e+02 -5.069607736793e+03 1.831788300424e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274105. IVT= 200170 IEndB= 200170 NGot= 939524096 MDV= 492602932 LenX= 492602932 LenY= 492542955 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= 29890 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.738326 -14.035782 -14.009004 -10.010005 -9.948089 -9.945423 -9.944806 -9.934215 -9.932207 -9.924051 -9.912744 -9.901141 -9.898948 -9.896416 -9.895384 -9.891466 -9.888712 -9.887755 -9.885973 -9.884702 -0.951412 -0.873555 -0.852095 -0.790461 -0.752975 -0.712806 -0.703249 -0.694518 -0.692203 -0.640302 -0.602444 -0.599512 -0.590931 -0.579428 -0.543617 -0.524432 -0.522062 -0.516065 -0.497296 -0.465831 -0.447847 -0.436352 -0.429017 -0.408941 -0.405057 -0.401841 -0.400192 -0.397813 -0.394112 -0.383506 -0.374762 -0.361015 -0.359868 -0.354687 -0.348035 -0.344628 -0.343202 -0.335416 -0.331479 -0.325211 -0.287843 -0.286259 -0.285154 -0.283267 -0.281227 -0.266282 -0.254220 -0.251104 -0.242162 -0.241501 -0.219700 -0.213848 -0.208176 -0.092197 -0.060976 -0.004751 0.035610 0.068029 0.079378 0.090032 0.097444 0.102012 0.102931 0.107478 0.112766 0.119614 0.123424 0.124787 0.130828 0.136693 0.139992 0.143330 0.144107 0.147099 0.150787 0.157794 0.162973 0.168751 0.181347 0.183071 0.187155 0.192295 0.192984 0.195850 0.198840 0.203147 0.209498 0.223016 0.223780 0.226387 0.229286 0.234980 0.239303 0.249603 0.252100 0.258972 0.267768 0.271561 0.273368 0.275280 0.276858 0.285541 0.299546 0.301815 0.306154 0.313049 0.318416 0.324754 0.331473 0.339246 0.349530 0.354826 0.355993 0.364522 0.373282 0.376853 0.382773 0.393038 0.397186 0.408114 0.411751 0.415708 0.421466 0.433382 0.435601 0.445144 0.452997 0.462628 0.462895 0.466867 0.477549 0.483143 0.496377 0.502698 0.510030 0.523312 0.532093 0.532541 0.537343 0.546054 0.549399 0.561366 0.580776 0.607321 0.620197 0.624229 0.642632 0.651168 0.661360 0.685667 0.700287 0.709479 0.723822 0.729275 0.757667 0.790412 0.801313 0.806108 0.825022 0.831320 0.843992 0.855500 0.858096 0.881651 0.907335 0.912296 0.922895 0.933276 0.942771 0.953709 0.964850 1.015546 1.033998 1.042416 1.042956 1.048958 1.058356 1.067285 1.073468 1.109835 1.118834 1.130241 1.140180 1.167541 1.175159 1.179443 1.188296 1.208057 1.216423 1.237751 1.244071 1.258574 1.268071 1.287097 1.333268 1.339812 1.375145 1.383870 1.462741 1.472970 1.498221 1.506663 1.569246 1.717491 22.296046 22.444348 22.500820 22.507926 22.574609 22.593731 22.598481 22.606890 22.652841 22.655540 22.679920 22.681526 22.683038 22.697361 22.703735 22.710907 22.714731 31.497823 31.507535 41.566644 29.117544 22.045245 22.046746 15.957014 15.955502 15.954109 15.955571 15.954008 15.957204 15.953709 15.959161 15.958973 15.958917 15.958845 15.956818 15.956764 15.957500 15.957479 15.957490 15.956609 2.440408 1.833989 2.085900 1.275201 1.713991 1.456622 1.667814 1.388345 1.388742 1.584277 1.419903 1.415681 1.619151 1.606871 1.563963 1.292719 1.364096 1.324944 1.254093 0.989360 1.491689 1.353154 1.356659 1.309618 1.062560 1.129130 1.010496 1.376698 1.229260 1.169911 1.210932 1.338999 1.113620 1.346824 1.740913 1.120022 1.108933 1.326136 1.287425 1.473413 1.322061 1.326025 1.274539 1.268897 1.275899 1.426525 1.450987 1.245464 1.343319 1.335278 1.901014 2.183516 2.067943 1.764169 1.428048 2.088691 1.326874 1.098853 1.749868 1.248860 1.241705 1.128325 1.151874 1.236163 1.168321 1.076129 1.353933 1.084086 1.296387 1.258225 1.241363 1.347099 1.335923 1.443186 1.317782 1.424040 1.428242 1.351708 1.356300 1.289360 1.273915 1.379177 1.184487 1.462466 1.136341 1.234252 1.278090 1.521913 1.548601 1.571543 1.545029 1.560441 1.641977 1.923914 1.575686 1.379862 1.534756 1.346776 1.106583 1.484745 1.344543 1.073143 1.350781 1.465780 1.959392 1.432696 1.462182 1.846495 1.668280 1.887761 1.640423 1.614160 1.765234 2.049066 1.821602 2.252508 2.052150 2.077201 1.885332 1.996943 1.933506 1.811361 1.860369 2.302596 1.833336 2.300175 2.760372 2.411297 2.434120 2.223011 2.237836 1.906216 2.191417 2.202010 2.252942 2.348081 2.495918 2.356688 2.309343 2.254976 2.137273 2.216470 2.846827 2.926973 2.080749 1.981272 2.291557 2.085439 1.999588 1.795266 1.958229 2.100873 1.598263 1.713354 2.300616 2.353122 2.130114 2.864119 2.077302 2.320856 2.621749 2.620396 2.547675 2.387510 2.860676 2.952054 2.807114 2.942687 2.851321 3.092743 2.958797 3.048909 3.060446 3.055681 3.134866 3.147230 3.127474 3.043566 2.901267 2.915444 2.746552 2.808124 2.793325 2.632975 2.731438 2.832320 2.746033 2.742106 2.764518 2.880112 2.753520 2.771142 2.844731 2.980900 2.986227 2.811290 2.886412 2.881988 3.220657 3.291087 3.355410 3.093700 3.587932 5.131983 57.411692 57.421808 57.406590 57.405272 57.413079 57.406684 57.417127 57.406684 57.402980 57.396789 57.398201 57.392970 57.358757 57.388299 57.387784 57.390815 57.387039 80.070010 80.072462 105.843743 8.402782898772D+02 PT4523.800S 2017-05-11T17:44:34.000+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 O N N 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 -0.234570 -0.379584 0.015470 0.519692 -0.116486 -0.122216 -0.103709 -0.558499 -0.529708 -0.570449 -0.463545 -0.464043 -0.462967 -0.566846 0.156484 0.304321 -0.290984 -0.332689 -0.353854 -0.362720 0.206127 0.209514 0.206709 0.183196 0.211288 0.219578 0.212780 0.207180 0.215997 0.205873 0.196205 0.198753 0.207065 0.204032 0.202862 0.268684 0.233122 0.315142 0.278621 0.235420 0.251306 0.247449 0.00000 -9.94542 -9.94481 -9.93421 -9.93221 -9.92405 -9.91274 -9.90114 -9.89895 -9.89642 -9.89538 -9.89147 -9.88871 -9.88775 -9.88597 -9.88470 -0.95141 -0.87355 -0.85210 -0.79046 -0.75298 -0.71281 -0.70325 -0.69452 -0.69220 -0.64030 -0.60244 -0.59951 -0.59093 -0.57943 -0.54362 -0.52443 -0.52206 -0.51607 -0.49730 -0.46583 -0.44785 -0.43635 -0.42902 -0.40894 -0.40506 -0.40184 -0.40019 -0.39781 -0.39411 -0.38351 -0.37476 -0.36102 -0.35987 -0.35469 -0.34804 -0.34463 -0.34320 -0.33542 -0.33148 -0.32521 -0.28784 -0.28626 -0.28515 -0.28327 -0.28123 -0.26628 -0.25422 -0.25110 -0.24216 -0.24150 -0.21970 -0.21385 -0.20818 -0.09220 -0.06098 -0.00475 0.03561 0.06803 0.07938 0.09003 0.09744 0.10201 0.10293 0.10748 0.11277 0.11961 0.12342 0.12479 0.13083 0.13669 0.13999 0.14333 0.14411 0.14710 0.15079 0.15779 0.16297 0.16875 0.18135 0.18307 0.18716 0.19229 0.19298 0.19585 0.19884 0.20315 0.20950 0.22302 0.22378 0.22639 0.22929 0.23498 0.23930 0.24960 0.25210 0.25897 0.26777 0.27156 0.27337 0.27528 0.27686 0.28554 0.29955 0.30181 0.30615 0.31305 0.31842 0.32475 0.33147 0.33925 0.34953 0.35483 0.35599 0.36452 0.37328 0.37685 0.38277 0.39304 0.39719 0.40811 0.41175 0.41571 0.42147 0.43338 0.43560 0.44514 0.45300 0.46263 0.46289 0.46687 0.47755 0.48314 0.49638 0.50270 0.51003 0.52331 0.53209 0.53254 0.53734 0.54605 0.54940 0.56137 0.58078 0.60732 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13252 0.85918 0.97214 0.86500 1.27060 1.03398 1.07101 0.44723 0.27733 0.34098 1.15916 0.83112 0.82199 0.72193 0.98872 1.05466 1.06510 0.17492 0.29975 0.27020 1.15983 0.83029 0.89700 0.74359 1.10198 0.98049 0.82166 0.20379 0.02749 0.23474 1.17437 0.81399 0.72283 0.48901 0.85405 0.85463 0.86216 -0.07544 -0.07324 -0.09412 1.17434 0.81413 0.71932 0.59398 0.84907 0.89054 0.86819 0.02489 0.11652 0.05563 1.17433 0.81412 0.71858 0.59674 0.85263 0.85301 0.90419 0.02694 0.01923 0.15135 1.17433 0.81413 0.71892 0.59593 0.88549 0.86926 0.85469 0.10838 0.06236 0.01722 1.17431 0.81412 0.71902 0.66544 0.88486 0.87678 0.89302 0.17798 0.11399 0.20908 1.17429 0.81412 0.71879 0.67156 0.88889 0.91120 0.86160 0.13953 0.22309 0.10898 1.17430 0.81412 0.71849 0.66902 0.86039 0.88728 0.90921 0.07123 0.17960 0.24718 1.17430 0.81419 0.72067 0.64857 0.91510 0.87878 0.86021 0.22023 0.14480 0.07352 1.17430 0.81419 0.72095 0.64786 0.88225 0.86931 0.90241 0.15293 0.09254 0.19364 1.17430 0.81419 0.72080 0.64889 0.88451 0.90055 0.86922 0.14369 0.18195 0.11287 1.17431 0.81411 0.72631 0.70448 0.78510 0.90511 0.94860 0.03785 0.15792 0.26670 1.17452 0.81403 0.78957 0.23704 0.86943 0.83289 0.79248 0.10466 0.10215 0.10724 1.17441 0.81391 0.75995 0.44632 0.90556 0.90377 0.77985 -0.07602 -0.16951 0.17503 1.17439 0.81400 0.75578 0.56004 0.90442 0.94531 0.76279 -0.02973 0.19606 0.20022 1.17437 0.81401 0.75054 0.55737 0.92806 0.90893 0.78212 0.13894 0.01917 0.24229 1.17444 0.81417 0.76935 0.50047 0.95380 0.85817 0.76628 0.17598 0.10440 0.21411 1.17444 0.81416 0.76854 0.49591 0.87126 0.94112 0.76650 0.13434 0.16158 0.20819 0.51885 0.28396 0.51861 0.28025 0.51875 0.28283 0.51568 0.30095 0.51457 0.28803 0.51374 0.27014 0.51472 0.28151 0.51449 0.28782 0.51409 0.27689 0.51491 0.28686 0.51496 0.29321 0.51503 0.29252 0.51492 0.28524 0.51503 0.28776 0.51474 0.28785 0.50663 0.23464 0.51358 0.25974 0.49779 0.19618 0.50755 0.21913 0.51463 0.26717 0.51572 0.23821 0.51588 0.24199 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 O N N 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 -0.269954 -0.387539 -0.000864 0.471770 -0.106603 -0.111111 -0.100703 -0.528597 -0.512036 -0.530803 -0.450367 -0.450396 -0.450975 -0.520496 0.176004 0.286731 -0.283288 -0.315814 -0.331176 -0.336023 0.197187 0.201138 0.198416 0.183370 0.197394 0.216121 0.203770 0.197691 0.209023 0.198229 0.191833 0.192454 0.199835 0.197207 0.197410 0.258735 0.226682 0.306025 0.273329 0.218195 0.246070 0.242130 0.00000 1.35924001e+00 -5.77105265e-01 9.10163073e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4548 -1.4669 2.3134 4.4090 -132.0911 -122.8326 -118.9417 -3.5375 -1.3651 0.5037 -7.4693 1.7892 5.6801 -3.5375 -1.3651 0.5037 79.3669 -12.1650 3.1804 -1.8191 62.5973 -12.9379 -5.0311 1.1682 8.5600 8.0733 -8819.6472 -1157.0776 -703.9946 -474.9685 90.0922 41.3978 9.0666 10.9696 21.0000 -1574.5262 -1490.5756 -316.0089 -35.7422 -23.2114 2.3271 0 -844.6323491 7.683E-9 3.855E-5 -5.5532226,1.3302089,4.2230137,-2.6300579,-1.0149295,0.3744941 C01 [X(C17H22N2O1)] 1.35924 -0.5771053 0.9101631 @ 0.000029500 0.000085510 -0.000105962 -0.000044672 0.000012108 0.000014699 0.000020556 -0.000037480 0.000016706 -0.000083310 0.000018412 0.000032590 -0.000014612 0.000004496 0.000022750 -0.000033283 -0.000014862 0.000001069 -0.000008039 0.000022030 0.000003180 0.000012430 0.000004545 0.000003408 0.000024995 -0.000012126 -0.000003721 0.000069642 0.000021299 -0.000017038 0.000002869 -0.000010538 0.000008983 0.000006137 0.000007564 0.000005131 0.000010544 -0.000007603 -0.000002944 0.000125158 0.000045370 -0.000034074 -0.000089855 -0.000234685 0.000120436 0.000030733 0.000083047 -0.000044959 -0.000094064 -0.000011206 0.000001925 0.000003071 -0.000037695 -0.000004857 0.000076030 0.000051172 -0.000026844 0.000004769 0.000031359 0.000046639 0.000005162 0.000022533 0.000016219 0.000008812 -0.000023392 0.000017478 -0.000004731 -0.000011084 -0.000018620 0.000016946 0.000016345 0.000015106 -0.000003201 0.000013631 -0.000011821 -0.000004105 -0.000029827 -0.000009982 0.000005983 -0.000004937 -0.000002852 -0.000009517 0.000008453 -0.000030911 -0.000007116 -0.000014067 -0.000014172 -0.000009989 -0.000002760 0.000025012 0.000012717 -0.000001046 0.000024753 -0.000002152 0.000018488 -0.000009864 -0.000012256 0.000007806 0.000016190 -0.000009648 -0.000009196 0.000006742 -0.000000894 -0.000030063 -0.000005744 -0.000006532 -0.000005776 -0.000015899 -0.000030851 0.000006632 -0.000039651 -0.000007254 0.000017330 -0.000007949 0.000015335 -0.000023443 -0.000018367 0.000004782 0.000038942 0.000007861 -0.000005333 -0.000018049 0.000010531 -0.000004756 0.000002764 0.000008826 248.19469999999984 AuxInfo=1/0/N:17,18,19,20,11,12,13,8,9,10,14,5,6,7,16,15,4,3,2,1/E:(1,2)(3,4)(5,6,7)(8,9,10)(12,13,14)/CRV:1.3,2.3,3.3,4.3,15.3,16.3,18.2,20.1/rA:42O1NN2CCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s5;s4s6;s4s7;s5s6;s5s7;s6s7;s2s4;s1s2;s15;s16;s16;s3s17;s3s18;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s2;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000043821 EM64L-G09RevD.01 11-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C17H22N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 248.19469999999984 0 1 AuxInfo=1/0/N:17,18,19,20,11,12,13,8,9,10,14,5,6,7,16,15,4,3,2,1/E:(1,2)(3,4)(5,6,7)(8,9,10)(12,13,14)/CRV:1.3,2.3,3.3,4.3,15.3,16.3,18.2,20.1/rA:42O1NN2CCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s5;s4s6;s4s7;s5s6;s5s7;s6s7;s2s4;s1s2;s15;s16;s16;s3s17;s3s18;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s2;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6776.inp" -scrdir="/scratch/" chk=000043821-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 000043821 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 16 14 14 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 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 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 (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| 0.000284 0.000087 0.094025 0.025532 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.231522e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1552.9087809405 244 568 244 73 73 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 42 42 42 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 0 248.19469999999984 AuxInfo=1/0/N:17,18,19,20,11,12,13,8,9,10,14,5,6,7,16,15,4,3,2,1/E:(1,2)(3,4)(5,6,7)(8,9,10)(12,13,14)/CRV:1.3,2.3,3.3,4.3,15.3,16.3,18.2,20.1/rA:42O1NN2CCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s5;s4s6;s4s7;s5s6;s5s7;s6s7;s2s4;s1s2;s15;s16;s16;s3s17;s3s18;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s2;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.332915 0.000000 5.110278 5.170927 0.000000 3.898794 2.546555 7.449020 0.000000 6.212127 4.529464 8.704176 2.555522 0.000000 5.239985 4.513106 8.434408 2.549473 2.537195 0.000000 6.128613 5.094447 9.922554 2.553973 2.537305 2.536912 0.000000 4.994909 3.085775 7.547798 1.557807 1.553838 2.968405 2.971796 0.000000 3.724805 3.067550 7.240202 1.555684 2.977133 1.552891 2.973471 2.532103 0.000000 4.894920 3.868184 8.924366 1.557753 2.970764 2.970117 1.551962 2.529068 2.531249 0.000000 6.090639 4.829301 8.510370 2.989602 1.553152 1.552737 2.974129 2.532195 2.537401 3.581632 0.000000 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9.699277 7.592067 6.980114 8.596580 8.612115 9.970474 9.510403 6.247537 3.810057 2.438441 1.411162 2.766740 0.000000 4.846548 4.359461 1.365920 6.497626 7.517173 7.480586 8.933532 6.403761 6.365701 8.017240 7.388885 8.856304 8.826442 5.822104 3.862352 2.440079 2.764990 1.413804 2.329238 0.000000 7.037442 5.165400 8.983814 3.514779 1.108162 3.502637 3.502220 2.187546 3.978745 3.971839 2.191363 2.190506 3.978594 4.748307 6.320267 7.009669 8.408261 6.595331 9.255348 7.718249 0.000000 5.518978 5.142407 8.532852 3.508107 3.501451 1.107836 3.501200 3.969385 2.184509 3.971506 2.189186 3.977717 2.189592 4.742610 5.486406 6.355298 7.385413 6.518222 8.382573 7.658520 4.349944 0.000000 6.910603 5.999980 10.936722 3.512550 3.501904 3.502288 1.107938 3.972933 3.973939 2.184654 3.978748 2.189797 2.190914 4.697438 6.925143 8.253216 9.406879 8.594313 10.654931 9.975611 4.349758 4.349697 0.000000 4.800102 2.773550 6.635810 2.200350 2.186546 3.355595 3.980961 1.110576 2.780906 3.502829 2.767952 3.499483 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5.027055 2.514443 3.799085 2.571725 3.795500 4.357705 0.000000 4.608415 4.120541 9.108966 2.194601 3.983213 3.367111 2.194071 3.498817 2.781143 1.109431 4.334555 3.502255 2.784262 2.734656 4.827659 6.285967 7.284390 6.928775 8.620516 8.335915 5.027336 4.185217 2.514994 4.358818 3.792442 2.572599 3.790933 1.785462 0.000000 7.134819 5.937537 9.471872 4.001412 2.194601 2.195383 3.368932 3.501446 3.505609 4.332677 1.108495 2.785368 2.784504 5.490193 6.726625 7.474184 8.734563 7.241167 9.616771 8.340168 2.525127 2.523756 4.192512 3.777769 4.357792 4.361778 3.798101 5.058352 5.059666 0.000000 5.940667 4.651765 7.723695 3.381464 2.196797 2.195682 3.985584 2.783046 2.788331 4.333326 1.109001 3.505855 3.504738 4.601024 5.352748 5.887767 7.159297 5.528774 7.945223 6.576210 2.523572 2.520721 5.032596 2.555821 3.794091 3.798782 2.579915 5.059818 5.060577 1.783942 0.000000 7.256017 5.588436 10.324523 3.386723 2.196324 3.985517 2.196195 2.788257 4.338835 2.784408 3.505557 1.108969 3.504944 4.555470 6.824177 7.904325 9.236219 7.876242 10.320786 9.177410 2.521724 5.031636 2.521061 3.796218 2.579280 5.064921 5.066343 2.570857 3.794205 3.795724 4.360603 0.000000 7.819542 6.396381 10.836133 4.003684 2.194299 3.368273 2.194751 3.503872 4.336745 3.501576 2.784686 1.108346 2.783680 5.467461 7.471241 8.501587 9.817728 8.426611 10.866979 9.682252 2.524399 4.190060 2.524895 4.350019 3.797571 5.063869 5.063921 3.791331 4.356134 2.573665 3.795353 1.784466 0.000000 7.063426 6.386521 10.619647 4.001240 3.367459 2.196406 2.194304 4.332301 3.504193 3.502136 2.784436 2.783128 1.108564 5.465569 7.072246 8.193090 9.319939 8.392189 10.441110 9.655284 4.190505 2.525378 2.524915 5.049771 5.061034 3.799376 4.358408 4.356062 3.794258 2.573251 3.795032 3.793583 2.570930 0.000000 5.791976 5.567519 9.933448 3.380515 3.985035 2.195176 2.196047 4.332604 2.782943 2.785462 3.503804 3.504546 1.108591 4.550304 6.058562 7.328970 8.313743 7.811447 9.544028 9.126797 5.032008 2.520217 2.522759 5.054515 5.061871 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9.261052 11.573267 7.887058 9.044784 7.802987 7.051523 9.901265 9.456483 10.618693 8.964378 11.343788 11.885882 11.354052 10.376769 7.107514 7.710148 5.922970 2.545806 4.954889 0.000000 5.824906 5.060018 2.089661 7.015507 7.692282 7.875335 9.362532 6.691296 6.905281 8.556139 7.578573 9.113725 9.269605 6.487194 4.769292 3.441116 3.860386 2.186016 3.305378 1.095948 7.741784 8.052406 10.429128 5.642407 7.054650 7.400030 5.896085 8.872410 8.985347 8.460656 6.682815 9.418561 9.878492 10.025248 9.675611 7.056229 6.931850 4.490400 4.953708 2.503248 4.173227 0.000000 C17H22N2O 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 0 248.19469999999984 AuxInfo=1/0/N:17,18,19,20,11,12,13,8,9,10,14,5,6,7,16,15,4,3,2,1/E:(1,2)(3,4)(5,6,7)(8,9,10)(12,13,14)/CRV:1.3,2.3,3.3,4.3,15.3,16.3,18.2,20.1/rA:42O1NN2CCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s5;s4s6;s4s7;s5s6;s5s7;s6s7;s2s4;s1s2;s15;s16;s16;s3s17;s3s18;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s2;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8709206 0.1587949 0.1504315 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= 13530 NPrTT= 68382 LenC2= 11950 LenP2D= 38708. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.30D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 235 235 236 237 237 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -844.239608676197 -844.137121740451 0.102486935746 -844.456095686113 -0.318973945662 -844.403894778465 0.052200907649 -844.591393701687 -0.187498923222 -844.630932074771 -0.039538373084 -844.631569168336 -0.000637093565 -844.631736553846 -0.000167385510 -844.631769679863 -0.000033126017 -844.631772729232 -0.000003049369 -844.632047459702 -0.000274730470 -844.632047925148 -0.000000465446 -844.632047712282 0.000000212866 -844.632048162962 -0.000000450679 -844.632048182680 -0.000000019718 -844.632048186727 -0.000000004047 -844.632048187070 -0.000000000343 -844.632048187112 -0.000000000043 -844.632048187106 0.000000000007 -844.632048187 19 8.402798144785e+02 -5.069609043626e+03 1.831788400020e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454275001. IVT= 201066 IEndB= 201066 NGot= 4160749568 MDV= 3713827508 LenX= 3713827508 LenY= 3713767531 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= 29890 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 4160748900 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454086248. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.25D-14 1.00D-09 XBig12= 3.15D+02 7.41D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.25D-14 1.00D-09 XBig12= 1.06D+02 2.33D+00. 126 vectors produced by pass 2 Test12= 1.25D-14 1.00D-09 XBig12= 5.29D-01 7.64D-02. 126 vectors produced by pass 3 Test12= 1.25D-14 1.00D-09 XBig12= 6.00D-04 3.15D-03. 71 vectors produced by pass 4 Test12= 1.25D-14 1.00D-09 XBig12= 1.12D-07 4.72D-05. 7 vectors produced by pass 5 Test12= 1.25D-14 1.00D-09 XBig12= 7.43D-12 3.05D-07. 2 vectors produced by pass 6 Test12= 1.25D-14 1.00D-09 XBig12= 2.23D-15 3.97D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 584 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 240.744 -5.102 178.938 -14.266 -9.852 140.353 371.733 -8.534 358.603 -38.785 -44.586 251.674 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2909.400S 2017-05-11T17:50:42.000+02:00 -18.73832 -14.03579 -14.00901 -10.01001 -9.94809 -9.94542 -9.94481 -9.93421 -9.93220 -9.92405 -9.91273 -9.90111 -9.89893 -9.89639 -9.89537 -9.89146 -9.88869 -9.88773 -9.88596 -9.88469 -0.95141 -0.87356 -0.85210 -0.79044 -0.75297 -0.71280 -0.70325 -0.69452 -0.69220 -0.64030 -0.60245 -0.59952 -0.59093 -0.57943 -0.54362 -0.52443 -0.52206 -0.51607 -0.49729 -0.46579 -0.44785 -0.43635 -0.42902 -0.40894 -0.40506 -0.40183 -0.40017 -0.39781 -0.39411 -0.38350 -0.37476 -0.36102 -0.35987 -0.35469 -0.34804 -0.34464 -0.34321 -0.33542 -0.33148 -0.32521 -0.28785 -0.28627 -0.28516 -0.28327 -0.28123 -0.26628 -0.25422 -0.25110 -0.24216 -0.24150 -0.21970 -0.21385 -0.20818 -0.09220 -0.06097 -0.00475 0.03561 0.06806 0.07938 0.09004 0.09746 0.10202 0.10294 0.10749 0.11277 0.11963 0.12343 0.12481 0.13083 0.13671 0.14000 0.14333 0.14411 0.14710 0.15079 0.15780 0.16298 0.16875 0.18136 0.18308 0.18715 0.19230 0.19299 0.19587 0.19884 0.20315 0.20950 0.22302 0.22379 0.22639 0.22929 0.23498 0.23932 0.24961 0.25211 0.25899 0.26777 0.27156 0.27337 0.27529 0.27686 0.28555 0.29955 0.30182 0.30617 0.31305 0.31843 0.32476 0.33148 0.33925 0.34954 0.35484 0.35599 0.36454 0.37328 0.37686 0.38278 0.39305 0.39720 0.40812 0.41179 0.41573 0.42147 0.43339 0.43562 0.44515 0.45304 0.46264 0.46290 0.46687 0.47755 0.48316 0.49640 0.50272 0.51005 0.52335 0.53210 0.53259 0.53735 0.54607 0.54945 0.56139 0.58080 0.60732 0.62020 0.62424 0.64265 0.65113 0.66137 0.68568 0.70039 0.70955 0.72382 0.72930 0.75766 0.79044 0.80132 0.80613 0.82510 0.83131 0.84400 0.85552 0.85812 0.88181 0.90735 0.91231 0.92292 0.93331 0.94279 0.95373 0.96487 1.01551 1.03402 1.04243 1.04296 1.04895 1.05836 1.06731 1.07347 1.10989 1.11884 1.13031 1.14020 1.16756 1.17518 1.17947 1.18830 1.20806 1.21644 1.23778 1.24407 1.25857 1.26816 1.28710 1.33333 1.33984 1.37515 1.38387 1.46275 1.47297 1.49822 1.50664 1.56923 1.71749 22.29605 22.44436 22.50082 22.50792 22.57462 22.59374 22.59850 22.60690 22.65284 22.65554 22.67993 22.68154 22.68305 22.69737 22.70374 22.71092 22.71473 31.49782 31.50753 41.56665 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 O N N 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 -0.269951 -0.387675 -0.000860 0.471979 -0.105614 -0.110689 -0.100392 -0.529213 -0.511960 -0.530600 -0.450623 -0.450933 -0.451233 -0.520288 0.175986 0.286783 -0.283267 -0.315827 -0.331191 -0.335998 0.197124 0.201121 0.198371 0.183398 0.197387 0.216072 0.203683 0.197622 0.209001 0.198134 0.191738 0.192466 0.199842 0.197183 0.197402 0.258689 0.226613 0.306059 0.273300 0.218183 0.246060 0.242117 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 O N N C C C C C C C C C C C C C C C C C -0.269951 -0.081616 -0.000860 0.471979 0.091510 0.090432 0.097979 -0.148429 -0.092204 -0.123977 -0.060751 -0.058624 -0.056647 -0.034986 0.175986 0.286783 -0.009967 -0.097643 -0.085131 -0.093880 0.00000 1.35894522e+00 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