Gaussian 09 GINC-KIMIK2132 CBGUSER 000010102 EM64L-G09RevD.01 17-Apr-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 180.16049999999996 0 1 AuxInfo=1/0/N:14,15,13,10,6,9,7,8,12,11,4,2,5,3,1/E:(1,2)/CRV:9.3,10.3/rA:39CCCCCCCCCCC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1s3;s2;s2;s1;s3s6;s3;s7s9;s1;s5s11;s3;s5;s5;s2;s4;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29392.inp" -scrdir="/scratch/" chk=000010102.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 000010102 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 1 2 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 13 13 13 14 14 14 15 15 15 2 4 7 11 5 6 16 4 8 9 13 17 18 12 14 15 8 19 20 10 21 22 23 24 10 25 26 27 28 12 29 30 31 32 33 34 35 36 37 38 39 1.5512 1.5331 1.5515 1.5068 1.5451 1.5162 1.1072 1.5533 1.5644 1.5453 1.54 1.0983 1.0985 1.5161 1.5298 1.5377 1.5429 1.097 1.0906 1.5271 1.0932 1.1009 1.0972 1.0994 1.5228 1.0987 1.0973 1.0975 1.0925 1.3435 1.081 1.0815 1.0957 1.0957 1.0958 1.0905 1.0967 1.0957 1.0956 1.0964 1.0965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 4 4 7 1 1 1 5 5 6 4 4 4 8 8 9 1 1 1 3 3 17 2 2 2 12 12 14 2 2 2 8 8 19 1 1 1 10 10 21 3 3 3 6 6 23 3 3 3 10 10 25 7 7 7 9 9 27 1 1 12 5 5 11 3 3 3 31 31 32 5 5 5 34 34 35 5 5 5 37 37 38 1 1 1 1 1 1 2 2 2 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 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 4 7 11 7 11 11 5 6 16 6 16 16 8 9 13 9 13 13 3 17 18 17 18 18 12 14 15 14 15 15 8 19 20 19 20 20 10 21 22 21 22 22 6 23 24 23 24 24 10 25 26 25 26 26 9 27 28 27 28 28 12 29 29 11 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 105.5923 119.7794 98.5239 107.9832 118.0372 107.3746 107.1195 113.3918 106.1349 121.3446 104.1934 103.1732 111.7042 108.2243 109.1001 111.0084 108.5218 108.2059 108.1955 111.2522 110.5187 110.4174 110.6202 105.8513 98.5719 115.475 110.7516 112.8693 110.3472 108.5381 109.2067 110.0193 111.8524 108.6889 111.5794 105.3945 116.5254 112.2446 107.505 108.643 106.5893 104.4897 116.6335 110.2081 107.9391 109.055 106.6789 105.7164 114.0035 108.9872 110.5234 107.848 109.1998 105.9319 113.2833 108.9782 110.5307 108.9759 110.1288 104.5593 111.6049 124.0469 124.0539 112.8616 123.4776 123.6555 111.0942 111.1811 111.288 107.7908 107.8078 107.5059 113.2921 110.8008 110.9636 106.7218 107.3851 107.3916 110.9898 111.1305 111.9666 107.806 107.6783 107.0639 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 7 7 7 11 11 11 2 2 2 7 7 7 11 11 11 2 2 2 4 4 4 11 11 11 2 2 4 4 7 7 1 1 1 6 6 6 16 16 16 1 1 1 5 5 5 16 16 16 8 8 8 9 9 9 13 13 13 4 4 4 9 9 9 13 13 13 4 4 4 8 8 8 13 13 13 4 4 4 8 8 8 9 9 9 2 2 14 14 15 15 2 2 2 12 12 12 15 15 15 2 2 2 12 12 12 14 14 14 2 2 2 19 19 19 20 20 20 1 1 1 21 21 21 22 22 22 3 3 3 25 25 25 26 26 26 1 1 29 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 5 6 16 5 6 16 5 6 16 3 17 18 3 17 18 3 17 18 10 21 22 10 21 22 10 21 22 12 29 12 29 12 29 12 14 15 12 14 15 12 14 15 8 19 20 8 19 20 8 19 20 1 17 18 1 17 18 1 17 18 6 23 24 6 23 24 6 23 24 10 25 26 10 25 26 10 25 26 31 32 33 31 32 33 31 32 33 11 30 11 30 11 30 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 3 23 24 3 23 24 3 23 24 9 27 28 9 27 28 9 27 28 7 27 28 7 27 28 7 27 28 5 30 5 30 -155.5094 67.9154 -44.643 82.5535 -54.0217 -166.5801 -33.1465 -169.7217 77.7199 -66.0199 55.4367 172.7259 63.23 -175.3134 -58.0243 -174.8617 -53.4052 63.884 69.5437 -56.6242 -170.983 -51.2091 -177.377 68.2642 -179.4798 54.3523 -60.0065 23.7285 -162.292 136.5429 -49.4776 -101.2392 72.7403 30.199 -90.2761 145.8663 162.5767 42.1015 -81.7561 -82.001 157.5238 33.6662 -54.0192 -173.2327 69.99 176.2636 57.0501 -59.7272 60.3247 -58.8888 -175.6661 55.98 -65.9906 177.1714 -66.5194 171.51 54.672 175.9572 53.9866 -62.8514 -44.4098 -169.4241 75.5796 76.4826 -48.5317 -163.528 -164.7262 70.2595 -44.7368 55.6949 -64.8379 179.1369 -67.2281 172.2391 56.2138 173.7906 53.2578 -62.7674 178.862 -61.0923 58.723 -59.217 60.8287 -179.356 61.3269 -178.6273 -58.812 -15.6323 163.5572 106.7565 -74.0539 -131.6128 47.5767 56.0402 175.95 -64.8439 -56.3023 63.6075 -177.1865 -178.9495 -59.0398 60.1663 64.4052 -175.6335 -55.957 172.4952 -67.5434 52.1331 -63.3426 56.6187 176.2952 41.8726 167.4678 -78.7882 161.9079 -72.497 41.2471 -82.2972 43.2979 157.0419 40.6097 162.0989 -83.5296 168.5559 -69.9548 44.4167 -79.3556 42.1336 156.5051 -42.4631 -163.9537 81.8948 78.7047 -42.7858 -156.9373 -166.6194 71.8901 -42.2614 -5.4593 175.3528 -179.4383 1.3738 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 234 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 39 39 39 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= 9591 NPrTT= 47358 LenC2= 9220 LenP2D= 31405. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.06D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00236 0.00268 0.00361 0.00458 0.00536 0.00609 0.00989 0.01053 0.01135 0.01290 0.01763 0.02089 0.02247 0.02297 0.03450 0.03562 0.03720 0.04059 0.04195 0.04309 0.04502 0.04683 0.04755 0.04871 0.04947 0.05022 0.05235 0.05406 0.05410 0.05419 0.05424 0.05438 0.05483 0.05522 0.05646 0.05824 0.06188 0.06737 0.07099 0.07366 0.07558 0.07682 0.07726 0.08380 0.08417 0.08549 0.08637 0.08876 0.09175 0.09646 0.10017 0.11071 0.11497 0.12348 0.13781 0.14711 0.15407 0.15878 0.15976 0.15986 0.16000 0.16000 0.16000 0.16000 0.16000 0.16024 0.16097 0.16588 0.18144 0.19134 0.21738 0.24939 0.25453 0.25917 0.26434 0.26581 0.26803 0.27241 0.28513 0.28689 0.28839 0.29018 0.29280 0.29679 0.30727 0.31419 0.32883 0.33342 0.33625 0.33773 0.33834 0.33886 0.33908 0.33983 0.33989 0.34009 0.34041 0.34073 0.34085 0.34128 0.34159 0.34162 0.34170 0.34178 0.34527 0.34609 0.34817 0.34964 0.35781 0.35868 0.52850 RFO step: Lambda=-6.58883904D-07. 1 2 3 0.00121305 0.00000127 0.00000000 0.00000114 0.00000058 0.00000058 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 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 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 2.97075 2.92545 2.97802 2.88945 2.96635 2.89668 2.10664 2.95719 2.96946 2.94266 2.92734 2.09510 2.09845 2.90812 2.93892 2.93332 2.95176 2.09623 2.08454 2.93133 2.08861 2.09959 2.09616 2.09879 2.92306 2.09831 2.09615 2.09465 2.08554 2.57304 2.07269 2.07360 2.09286 2.09130 2.09204 2.08401 2.09116 2.09163 2.09225 2.09159 2.08908 1.85390 2.07198 1.73807 1.87112 2.07439 1.86482 1.86753 1.97712 1.79706 2.14169 1.80178 1.83895 1.94065 1.87773 1.91067 1.95507 1.88570 1.89334 1.90105 1.92093 1.94498 1.92490 1.89892 1.87300 1.73317 2.00076 1.93929 1.95032 1.94491 1.89273 1.88612 1.93032 1.94790 1.89289 1.95055 1.85573 2.03423 1.92296 1.84371 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-1.41583 -1.40040 2.80207 0.64883 -0.95520 -3.02473 1.19697 3.04340 0.97387 -1.08761 0.99648 -1.07304 -3.13453 0.96295 -1.14713 3.08673 -1.18419 2.98892 0.93959 3.04508 0.93500 -1.11433 -0.80083 -2.98923 1.29957 1.30115 -0.88725 -2.88163 -2.89746 1.19733 -0.79706 0.99844 -1.11298 -3.13000 -1.13986 3.03191 1.01489 3.06322 0.95180 -1.06522 3.13585 -1.05183 1.04304 -1.03153 1.06397 -3.12434 1.09175 -3.09594 -1.00106 -0.25890 2.89205 1.85880 -1.27343 -2.30384 0.84711 0.95043 3.04857 -1.15738 -1.00409 1.09405 -3.11190 3.12852 -1.05652 1.02071 1.11559 -3.08081 -0.98295 3.03107 -1.16532 0.93254 -1.09837 0.98842 3.08628 0.77153 2.94613 -1.32770 2.86483 -1.24376 0.76559 -1.37927 0.79533 2.80468 0.72193 2.84351 -1.42321 2.92439 -1.23721 0.77925 -1.35266 0.76891 2.78537 -0.76887 -2.88364 1.38027 1.32739 -0.78739 -2.80666 -2.92236 1.24605 -0.77322 -0.08099 3.05085 -3.11551 0.01633 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000085 0.000029 0.007724 0.001213 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.559551e-06 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 1 1 1 1 2 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 13 13 13 14 14 14 15 15 15 2 4 7 11 5 6 16 4 8 9 13 17 18 12 14 15 8 19 20 10 21 22 23 24 10 25 26 27 28 12 29 30 31 32 33 34 35 36 37 38 39 1.5721 1.5481 1.5759 1.529 1.5697 1.5329 1.1148 1.5649 1.5714 1.5572 1.5491 1.1087 1.1105 1.5389 1.5552 1.5522 1.562 1.1093 1.1031 1.5512 1.1052 1.1111 1.1092 1.1106 1.5468 1.1104 1.1092 1.1084 1.1036 1.3616 1.0968 1.0973 1.1075 1.1067 1.1071 1.1028 1.1066 1.1068 1.1072 1.1068 1.1055 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 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 2 2 2 4 4 7 1 1 1 5 5 6 4 4 4 8 8 9 1 1 1 3 3 17 2 2 2 12 12 14 2 2 2 8 8 19 1 1 1 10 10 21 3 3 3 6 6 23 3 3 3 10 10 25 7 7 7 9 9 27 1 1 12 5 5 11 3 3 3 31 31 32 5 5 5 34 34 35 5 5 5 37 37 38 1 1 1 1 1 1 2 2 2 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 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 4 7 11 7 11 11 5 6 16 6 16 16 8 9 13 9 13 13 3 17 18 17 18 18 12 14 15 14 15 15 8 19 20 19 20 20 10 21 22 21 22 22 6 23 24 23 24 24 10 25 26 25 26 26 9 27 28 27 28 28 12 29 29 11 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 106.2205 118.7157 99.5842 107.2074 118.8537 106.8463 107.0014 113.2809 102.9642 122.71 103.2343 105.3642 111.191 107.5859 109.4735 112.0172 108.0429 108.4802 108.9219 110.0612 111.4391 110.2884 108.8001 107.315 99.3033 114.635 111.1131 111.7451 111.4353 108.4454 108.0666 110.5994 111.6063 108.4545 111.7586 106.3255 116.5527 110.1774 105.6371 109.789 108.3373 105.7079 117.2945 108.454 106.9938 110.0736 107.1537 106.2902 113.5893 107.5969 109.7471 109.1724 109.8998 106.5709 112.7039 108.7461 110.1255 109.4522 109.7157 105.861 111.6014 122.8094 125.2982 112.8876 121.7848 125.3246 111.1924 111.1381 111.0303 107.7787 107.7111 107.8292 112.1785 110.4748 110.4862 107.7393 108.1526 107.6494 110.792 111.0687 111.0669 107.6177 108.1622 107.9958 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 4 4 4 7 7 7 11 11 11 2 2 2 7 7 7 11 11 11 2 2 2 4 4 4 11 11 11 2 2 4 4 7 7 1 1 1 6 6 6 16 16 16 1 1 1 5 5 5 16 16 16 8 8 8 9 9 9 13 13 13 4 4 4 9 9 9 13 13 13 4 4 4 8 8 8 13 13 13 4 4 4 8 8 8 9 9 9 2 2 14 14 15 15 2 2 2 12 12 12 15 15 15 2 2 2 12 12 12 14 14 14 2 2 2 19 19 19 20 20 20 1 1 1 21 21 21 22 22 22 3 3 3 25 25 25 26 26 26 1 1 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 5 6 16 5 6 16 5 6 16 3 17 18 3 17 18 3 17 18 10 21 22 10 21 22 10 21 22 12 29 12 29 12 29 12 14 15 12 14 15 12 14 15 8 19 20 8 19 20 8 19 20 1 17 18 1 17 18 1 17 18 6 23 24 6 23 24 6 23 24 10 25 26 10 25 26 10 25 26 31 32 33 31 32 33 31 32 33 11 30 11 30 11 30 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 3 23 24 3 23 24 3 23 24 9 27 28 9 27 28 9 27 28 7 27 28 7 27 28 7 27 28 5 30 5 -154.5158 67.1763 -46.0919 84.7753 -53.5325 -166.8007 -30.5418 -168.8496 77.8822 -64.5077 56.5176 175.4516 63.3661 -175.6087 -56.6746 -175.5014 -54.4761 64.4579 69.2871 -56.6478 -170.3749 -50.9178 -176.8527 69.4202 -179.3518 54.7132 -59.0138 21.7389 -164.1601 136.3513 -49.5477 -102.3337 71.7673 28.0007 -91.2169 145.4023 161.4384 42.2207 -81.1601 -80.2335 160.5488 37.1681 -54.8352 -173.4108 68.4347 174.2724 55.6967 -62.4577 56.9734 -61.6023 -179.7567 55.1649 -65.7212 176.8243 -67.8368 171.2772 53.8227 174.4683 53.5822 -63.8723 -45.9797 -171.3855 74.3347 74.4388 -50.967 -165.2469 -166.1339 68.4603 -45.8196 57.2344 -63.7257 -179.3044 -65.2585 173.7814 58.2027 175.5713 54.6113 -60.9675 179.6576 -60.2749 59.7478 -59.1158 60.9516 -179.0256 62.524 -177.4085 -57.3858 -14.8684 165.7366 106.47 -72.9251 -132.0266 48.5784 54.4988 174.7259 -66.2624 -57.4872 62.7399 -178.2484 179.2972 -60.4757 58.536 63.9508 -176.4969 -56.2856 173.6917 -66.756 53.4554 -62.9061 56.6462 176.8575 44.3542 168.9516 -75.876 164.2879 -71.1146 44.0578 -78.8233 45.7741 160.9465 41.4593 163.007 -81.4144 167.5884 -70.8639 44.7147 -77.4272 44.1205 159.6991 -44.1365 -165.2828 78.966 75.9352 -45.2111 -160.9623 -167.5142 71.3395 -44.4118 -4.5678 174.8019 -178.4923 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 180.16049999999996 AuxInfo=1/0/N:14,15,13,10,6,9,7,8,12,11,4,2,5,3,1/E:(1,2)/CRV:9.3,10.3/rA:39CCCCCCCCCCC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1s3;s2;s2;s1;s3s6;s3;s7s9;s1;s5s11;s3;s5;s5;s2;s4;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.551201 0.000000 2.500084 2.923613 0.000000 1.533150 2.456676 1.553267 0.000000 2.490903 1.545099 4.429683 3.765276 0.000000 2.563711 1.516204 2.644182 3.025313 2.668981 0.000000 1.551455 2.683987 2.937565 2.495255 3.344800 3.177439 0.000000 2.946187 2.493695 1.564368 2.580136 3.961836 1.542880 3.549384 0.000000 2.983072 3.708720 1.545265 2.510330 5.021891 3.308937 2.547471 2.562881 0.000000 2.618259 3.378912 2.573211 2.970466 4.331698 3.158985 1.527115 3.150248 1.522842 0.000000 1.506800 2.317232 3.910100 2.606289 2.384613 3.726346 2.464475 4.326873 4.402807 3.881403 0.000000 2.359277 2.320418 4.749425 3.640801 1.516142 3.765832 3.247876 4.753575 5.295090 4.602238 1.343494 0.000000 3.859873 4.262146 1.540027 2.519880 5.792645 3.931454 4.357276 2.519830 2.499310 3.888789 5.114332 6.034820 0.000000 3.346484 2.600200 5.169760 4.765747 1.529821 3.143451 3.547322 4.612258 5.376543 4.342448 3.384723 2.538078 6.653411 0.000000 3.778787 2.536821 5.387033 4.774051 1.537693 3.390727 4.832980 4.644711 6.230275 5.720772 3.549770 2.506881 6.572181 2.490114 0.000000 2.141634 1.107167 3.087960 2.496855 2.109989 2.071189 3.555902 2.628755 4.234201 4.230193 2.648245 2.669064 4.127556 3.452916 2.495367 0.000000 2.185772 2.656871 2.193001 1.098325 3.899695 3.352764 3.470693 2.877426 3.472345 4.025349 2.856665 3.744421 2.714977 5.145469 4.593156 2.214290 0.000000 2.176668 3.434130 2.195708 1.098498 4.585152 4.056283 2.715615 3.535286 2.709049 3.220432 2.919056 4.166150 2.789763 5.520311 5.675711 3.509986 1.752744 0.000000 3.505954 2.154305 3.540519 3.937619 2.930824 1.096984 4.225516 2.160674 4.317113 4.212045 4.469303 4.248295 4.626817 3.364717 3.152821 2.381858 4.042133 5.012676 0.000000 2.916634 2.172391 3.098594 3.604731 2.974836 1.090608 2.984750 2.192636 3.243627 2.723247 4.091434 4.095426 4.480852 2.904889 3.900530 3.015180 4.167528 4.505984 1.740112 0.000000 2.210463 2.970140 3.908221 3.470603 3.136161 3.499087 1.093179 4.237154 3.465967 2.143466 2.688715 3.087568 5.383694 2.920284 4.670318 3.977922 4.348088 3.744868 4.427800 3.088215 0.000000 2.155584 3.570125 3.432242 2.765018 4.159717 4.202671 1.100917 4.375444 2.914587 2.122289 2.664885 3.692865 4.638834 4.431663 5.638460 4.295557 3.738468 2.532045 5.261606 4.071867 1.734735 0.000000 3.878271 3.432792 2.199293 3.521870 4.800036 2.165561 4.171281 1.097194 2.722268 3.388396 5.313670 5.709089 2.845053 5.205861 5.459757 3.665213 3.902316 4.360739 2.565401 2.423478 4.797003 5.007945 0.000000 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5.629823 5.158162 5.698735 7.128804 1.788778 0.000000 4.246578 4.974122 2.203653 2.792771 6.468056 4.838003 4.600378 3.508162 2.749049 4.184979 5.392933 6.485660 1.107061 7.359350 7.354358 4.842484 3.060604 2.592552 5.637318 5.294127 5.691838 4.624276 3.812781 3.653860 2.431821 3.092072 4.755889 4.848000 5.561463 7.480986 1.788327 1.789002 0.000000 3.175977 2.877741 5.032528 4.654318 2.220303 3.353422 2.909546 4.698817 4.959109 3.703652 3.327102 2.824336 6.573111 1.102812 3.504716 3.904343 5.236043 5.278659 3.848359 2.879619 2.044976 3.740985 5.270115 5.408072 5.672131 5.593604 4.253169 3.347697 4.188810 3.411172 7.092907 6.957952 7.088073 0.000000 4.256642 3.577545 6.298492 5.738978 2.201636 4.273090 4.457745 5.760244 6.519708 5.401790 3.934077 2.841254 7.774568 1.106592 2.767670 4.305387 6.039834 6.447352 4.391647 4.082138 3.667567 5.200626 6.419025 6.216735 7.245656 7.175136 6.019998 5.026771 4.785706 2.941055 8.353415 7.953564 8.359474 1.784488 0.000000 3.993841 2.943425 5.406449 5.276599 2.201968 2.996015 4.176461 4.552027 5.638978 4.658091 4.312115 3.520615 6.851800 1.106841 2.751810 3.769761 5.629303 6.149294 2.938228 2.673323 3.590836 5.171726 5.016241 5.060967 6.549074 6.084191 5.397388 4.005460 5.341674 4.074420 7.243879 7.069300 7.590844 1.789377 1.786716 0.000000 4.340625 2.861479 5.555134 5.237967 2.203504 3.231415 5.324011 4.510393 6.424171 5.964137 4.450612 3.515560 6.688988 2.792406 1.107172 2.858489 5.062608 6.259126 2.672908 3.751528 5.139422 6.237668 5.198770 4.425474 7.299331 6.937106 6.947843 5.517651 5.483941 3.957181 7.185462 6.492248 7.531477 3.807748 3.159266 2.563045 0.000000 4.634481 3.543772 6.479249 5.769116 2.206755 4.455597 5.582216 5.762785 7.252587 6.589466 4.143445 2.874676 7.693618 2.744469 1.106822 3.586763 5.590247 6.623414 4.216788 4.856064 5.210448 6.306610 6.588632 5.753788 7.982568 7.947330 7.467239 6.310262 5.009838 2.807183 8.357306 7.512826 8.374617 3.778237 2.528059 3.058092 1.786807 0.000000 3.933568 2.803048 5.414765 4.669505 2.205732 3.803977 5.252885 4.751254 6.484789 6.190407 3.630427 2.768863 6.405541 3.498847 1.105495 2.315051 4.227039 5.575102 3.598885 4.563909 5.245846 5.937740 5.687565 4.485964 7.161078 7.197607 7.192563 6.057404 4.489701 3.074861 7.122586 6.049366 7.096774 4.380996 3.774355 3.789172 1.791925 1.789754 0.000000 1.0795634 0.4675533 0.4408624 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= 196 196 197 197 197 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 9591 NPrTT= 47358 LenC2= 9203 LenP2D= 31255. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.13D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 196 197 197 197 197 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -584.731875613684 -584.841146480188 -0.109270866504 -585.130304841413 -0.289158361225 -585.136587697681 -0.006282856268 -585.139619382362 -0.003031684681 -585.139778415287 -0.000159032925 -585.139821215719 -0.000042800432 -585.139429530763 0.000391684956 -585.139430932501 -0.000001401738 -585.139430933599 -0.000000001098 -585.139431066889 -0.000000133290 -585.139431069668 -0.000000002779 -585.139431070567 -0.000000000899 -585.139431070660 -0.000000000093 -585.139431070651 0.000000000009 -585.139431071 15 5.826900783507e+02 -3.593012819983e+03 1.307235142079e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153763. IVT= 139012 IEndB= 139012 NGot= 4160749568 MDV= 3966536006 LenX= 3966536006 LenY= 3966496361 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.89499096e-02 1.32867093e-02 1.26511340e-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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000035694 0.003927716 -0.009133177 -0.003663520 0.007561635 0.010712800 -0.006069626 0.001742989 0.000285015 -0.001438228 -0.000950451 0.002448003 0.004467481 0.005134176 -0.005728094 0.000757641 -0.000090479 0.005669149 -0.002157176 -0.004558916 0.003058367 0.001839820 -0.001260714 -0.003787728 -0.002613212 -0.000673580 -0.001762832 0.000168044 0.000756483 0.008637888 -0.005163774 -0.007686072 -0.005246465 0.010063439 -0.001727094 -0.000774368 0.002076780 0.000685300 0.001161983 0.002660122 -0.002016643 0.005690749 0.002394451 0.002260544 -0.000650712 -0.000172007 -0.003101197 -0.007248036 0.003372423 0.004882922 -0.003403101 -0.006862727 -0.005663575 -0.000956601 0.002998541 0.007629710 0.001211761 -0.000570212 -0.005198848 0.007478778 0.008357773 -0.000159697 0.002244482 0.000033845 -0.003976999 -0.007439837 -0.006702061 0.000477744 0.004330046 -0.000956550 0.004449463 -0.006254529 -0.004601563 -0.003211358 -0.006333010 -0.004909411 0.004816362 0.003673831 -0.002241509 -0.006606926 0.002799843 0.003622123 0.006115429 0.005101646 -0.003203729 -0.008262900 -0.006798527 0.010856084 -0.001959044 -0.001801721 -0.005081902 0.003422458 0.004345259 0.002034506 0.005055692 -0.004735617 -0.003313597 -0.005692136 -0.002775697 -0.005344014 -0.006389499 0.001447714 0.006529258 -0.000883334 -0.000353309 -0.000575686 0.005851597 0.004307290 -0.000678942 0.005832730 0.004862985 0.006656514 -0.001308636 0.001379115 -0.002533704 0.000775147 -0.005663341 0.010856084 0.004587842 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -585.147423028859 -585.147540698149 -0.000117669290 -585.147540398425 0.000000299724 -585.147541256738 -0.000000858313 -585.147049592986 0.000491663752 -585.147050940192 -0.000001347205 -585.147050784319 0.000000155873 -585.147051009451 -0.000000225133 -585.147051021878 -0.000000012426 -585.147051022620 -0.000000000743 -585.147051022659 -0.000000000039 -585.147051022683 -0.000000000023 -585.147051023 12 5.818324206387e+02 -3.567431834037e+03 1.294969761059e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153763. IVT= 139012 IEndB= 139012 NGot= 4160749568 MDV= 3966536006 LenX= 3966536006 LenY= 3966496361 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -9.905062 -9.901482 -9.898017 -9.885858 -9.885182 -9.883756 -9.883590 -9.882485 -9.882206 -9.881470 -9.880924 -9.878929 -9.875653 -9.875638 -9.873851 -0.782634 -0.742433 -0.697260 -0.680267 -0.669114 -0.637036 -0.608305 -0.598663 -0.591845 -0.543362 -0.538892 -0.515912 -0.475249 -0.462804 -0.451329 -0.422040 -0.402514 -0.393741 -0.386681 -0.374300 -0.370002 -0.367503 -0.364360 -0.352341 -0.344275 -0.342079 -0.333423 -0.326147 -0.313995 -0.311417 -0.303404 -0.296183 -0.290034 -0.285799 -0.283590 -0.270815 -0.259420 -0.258581 -0.244478 -0.241018 -0.230969 -0.200782 -0.012362 0.070562 0.081269 0.096764 0.102628 0.107284 0.114867 0.121095 0.124333 0.129259 0.133802 0.134791 0.137929 0.140467 0.143785 0.150300 0.157376 0.159313 0.164998 0.170843 0.172037 0.178510 0.184985 0.188485 0.192816 0.196483 0.200791 0.207850 0.213300 0.217388 0.220586 0.228511 0.233182 0.236789 0.241143 0.249548 0.251455 0.264255 0.268417 0.272973 0.275637 0.286933 0.298826 0.305975 0.309777 0.318910 0.336075 0.341559 0.345544 0.354295 0.355968 0.367736 0.375364 0.380713 0.395229 0.396358 0.399185 0.407801 0.411723 0.423583 0.431164 0.444664 0.453839 0.464089 0.480933 0.488065 0.494004 0.510335 0.514378 0.534493 0.545463 0.557809 0.563733 0.568366 0.588614 0.597816 0.609549 0.634408 0.652681 0.694633 0.700844 0.707615 0.745108 0.787440 0.805486 0.827332 0.848067 0.854605 0.895464 0.928444 0.940277 0.956733 0.974245 0.984294 0.993555 1.005749 1.014765 1.025663 1.053719 1.055083 1.076593 1.086625 1.092958 1.124116 1.129805 1.152822 1.154900 1.163514 1.170609 1.179279 1.188017 1.193462 1.210016 1.222373 1.244803 1.262716 1.286611 1.305011 1.310540 1.335890 1.381119 1.424062 1.461958 1.501475 1.545661 1.611668 22.429956 22.533318 22.566905 22.602837 22.612841 22.636403 22.660292 22.671292 22.685919 22.703510 22.722031 22.726907 22.739994 22.754599 22.772135 15.959568 15.960407 15.958439 15.954479 15.955922 15.956574 15.957770 15.957516 15.957455 15.956891 15.957405 15.956226 15.955670 15.957011 15.956136 1.292566 1.330985 1.376314 1.386198 1.393136 1.470325 1.324786 1.389707 1.423121 1.410331 1.363236 1.324666 1.351139 1.159553 1.119121 1.042837 0.968481 1.029309 1.072013 1.061410 1.012457 1.094884 1.051875 1.062028 1.089828 1.075907 1.074357 1.046241 1.128063 1.229176 1.140114 1.181046 1.262647 1.243940 1.252745 1.315559 1.296667 1.369470 1.290279 1.400701 1.382932 1.268590 1.402711 1.102439 1.036638 1.021651 1.075046 1.062633 1.090541 1.088607 1.165076 1.110079 1.171547 1.160845 1.083692 1.234049 1.253096 1.256934 1.254686 1.177222 1.288320 1.256672 0.954978 1.011681 1.080637 1.155174 1.225270 1.221083 1.150420 1.172860 1.259513 1.272389 1.450719 1.296569 1.296973 1.249854 1.331348 1.436581 1.468375 1.444993 1.230078 1.286545 1.376647 1.237262 1.538466 1.342951 1.577989 1.539111 1.343489 1.696393 1.725336 1.793682 1.965590 1.774862 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37 H 1S 2S 38 H 1S 2S 39 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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|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 1.17436 0.81391 0.72170 0.53594 0.87352 0.85068 0.85333 -0.07370 -0.08922 -0.01381 1.17435 0.81392 0.71576 0.65919 0.85081 0.86734 0.89098 -0.02175 0.04054 0.08872 1.17440 0.81400 0.72380 0.48348 0.85481 0.84938 0.85169 -0.07731 -0.05834 -0.04164 1.17432 0.81403 0.71849 0.71407 0.87351 0.90036 0.87750 0.13290 0.28872 0.16538 1.17439 0.81392 0.72408 0.53848 0.86196 0.85208 0.85238 0.00138 -0.01159 -0.03154 1.17427 0.81413 0.71862 0.66786 0.85943 0.91064 0.89572 0.12070 0.20544 0.17499 1.17432 0.81411 0.72121 0.65715 0.89104 0.87933 0.87594 0.15732 0.18308 0.12588 1.17433 0.81412 0.72090 0.66014 0.86687 0.87635 0.89907 0.10946 0.16356 0.18128 1.17432 0.81415 0.72204 0.64900 0.87903 0.88344 0.88761 0.16051 0.15048 0.13499 1.17428 0.81418 0.72080 0.64281 0.86449 0.90796 0.88597 0.09037 0.15468 0.17668 1.17448 0.81397 0.75436 0.53064 0.90710 0.84775 0.82356 0.04195 0.22628 0.21855 1.17450 0.81403 0.75549 0.51648 0.93393 0.83064 0.80632 0.12910 0.14033 0.16632 1.17427 0.81422 0.72417 0.72716 0.88774 0.91006 0.90291 0.18934 0.23551 0.21847 1.17426 0.81423 0.72384 0.71323 0.91439 0.91664 0.86979 0.23192 0.23248 0.15321 1.17428 0.81423 0.72525 0.71345 0.89991 0.88327 0.91502 0.21273 0.17998 0.24068 0.51572 0.30732 0.51438 0.26595 0.51414 0.28818 0.51481 0.28177 0.51958 0.26565 0.51756 0.26843 0.51430 0.29128 0.51478 0.28808 0.51409 0.29700 0.51462 0.29723 0.51511 0.28711 0.51479 0.28878 0.51969 0.26980 0.51531 0.24097 0.51481 0.25339 0.51085 0.27800 0.51145 0.27543 0.51112 0.27833 0.51452 0.26020 0.51099 0.27988 0.51143 0.27136 0.51091 0.27751 0.51109 0.28019 0.51125 0.26775 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 C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.353292 -0.079879 0.425722 -0.659276 0.224456 -0.541785 -0.479384 -0.466068 -0.455578 -0.432206 -0.338644 -0.267133 -0.783833 -0.744001 -0.758801 0.176963 0.219670 0.197680 0.203416 0.214772 0.214012 0.194422 0.197136 0.188909 0.188150 0.197779 0.196436 0.210512 0.243720 0.231796 0.211155 0.213115 0.210550 0.225287 0.209123 0.217209 0.211581 0.208721 0.221006 0.00000 -7.82403458e-02 2.99947902e-02 1.16773334e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1989 0.0762 0.2968 0.3653 -93.5826 -93.6237 -94.9179 0.8329 0.0316 1.0391 0.4588 0.4177 -0.8765 0.8329 0.0316 1.0391 17.3061 -9.7963 -5.8568 -1.7987 -6.7266 -1.4580 -0.9705 -3.4466 -6.0691 0.0560 -2619.5982 -902.8444 -733.1224 -20.7918 -40.9541 0.8003 16.7894 -22.9782 12.7083 -599.9311 -569.9746 -257.2358 19.7387 -7.4342 -4.7763 0 -585.147051 5.395E-9 5.661E-5 0.3410982,0.3105454,-0.6516437,0.6192468,0.0235041,0.7725098 C01 [X(C15H24)] -0.0782403 0.0299948 0.1167733 @ 0.000028852 -0.000062059 0.000103728 0.000147427 -0.000093863 -0.000141831 0.000020382 0.000026504 -0.000006598 -0.000037374 0.000021700 0.000059370 -0.000090781 0.000119031 -0.000095268 -0.000094156 0.000050395 -0.000085010 -0.000026707 0.000132383 0.000063945 -0.000017389 -0.000028199 0.000019097 0.000043029 0.000033002 -0.000018196 0.000028034 -0.000028122 -0.000203203 -0.000078336 0.000025961 -0.000083721 0.000111938 -0.000114321 0.000087189 0.000035514 -0.000054006 -0.000039163 -0.000010216 0.000030386 0.000028055 -0.000072546 -0.000101502 0.000120263 0.000015773 0.000020291 0.000053049 -0.000048698 -0.000026070 -0.000011676 0.000003926 0.000025652 -0.000048205 -0.000012667 -0.000005140 -0.000000443 0.000032808 0.000102098 0.000064064 -0.000076566 -0.000052503 -0.000018728 0.000011412 0.000002334 0.000034102 0.000076949 0.000006951 -0.000025057 0.000005880 0.000062154 0.000045423 -0.000043323 -0.000022473 0.000068328 0.000021116 -0.000032749 -0.000014697 -0.000026629 0.000017297 0.000073887 -0.000041669 -0.000077047 0.000075915 -0.000005257 -0.000020683 0.000015332 -0.000050858 0.000004406 -0.000015096 0.000053850 -0.000014083 -0.000003135 -0.000003351 0.000000471 -0.000023120 0.000010888 0.000021819 -0.000005129 0.000042311 0.000034330 0.000022605 -0.000031437 -0.000012978 0.000003231 0.000016428 -0.000034500 0.000002025 0.000018439 0.000005430 -0.000046448 0.000000146 0.000015046 -0.000035964 0.000042858 0.000022658 -0.000018919 180.16049999999996 AuxInfo=1/0/N:14,15,13,10,6,9,7,8,12,11,4,2,5,3,1/E:(1,2)/CRV:9.3,10.3/rA:39CCCCCCCCCCC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1s3;s2;s2;s1;s3s6;s3;s7s9;s1;s5s11;s3;s5;s5;s2;s4;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000010102 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C15H24)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 180.16049999999996 0 1 AuxInfo=1/0/N:14,15,13,10,6,9,7,8,12,11,4,2,5,3,1/E:(1,2)/CRV:9.3,10.3/rA:39CCCCCCCCCCC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1s3;s2;s2;s1;s3s6;s3;s7s9;s1;s5s11;s3;s5;s5;s2;s4;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1597.inp" -scrdir="/scratch/" chk=000010102-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000010102 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000601 0.000181 0.022045 0.006869 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.443362e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1105.4825940959 198 456 198 57 57 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 39 39 39 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 0 180.16049999999996 AuxInfo=1/0/N:14,15,13,10,6,9,7,8,12,11,4,2,5,3,1/E:(1,2)/CRV:9.3,10.3/rA:39CCCCCCCCCCC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1s3;s2;s2;s1;s3s6;s3;s7s9;s1;s5s11;s3;s5;s5;s2;s4;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.572055 0.000000 2.533095 2.961388 0.000000 1.548083 2.495504 1.564876 0.000000 2.525562 1.569722 4.494422 3.815772 0.000000 2.593424 1.532856 2.675847 3.063048 2.722901 0.000000 1.575898 2.708397 2.969625 2.514647 3.399959 3.192808 0.000000 2.963558 2.504910 1.571372 2.587624 4.008001 1.562004 3.572573 0.000000 3.024259 3.755013 1.557190 2.519160 5.105655 3.343763 2.578962 2.593970 0.000000 2.659917 3.409011 2.597170 2.993836 4.405232 3.163896 1.551193 3.170150 1.546819 0.000000 1.529030 2.368484 3.967446 2.649352 2.419106 3.786598 2.493595 4.372300 4.458214 3.935123 0.000000 2.392650 2.369244 4.817519 3.693097 1.538913 3.832665 3.298248 4.806858 5.372212 4.675326 1.361593 0.000000 3.899815 4.302406 1.549082 2.542588 5.854520 3.965464 4.405082 2.525220 2.520660 3.928740 5.179305 6.104666 0.000000 3.393901 2.630189 5.254313 4.830835 1.555208 3.200234 3.603614 4.684301 5.479328 4.423365 3.417864 2.561304 6.740133 0.000000 3.826388 2.574660 5.455555 4.837152 1.552247 3.454175 4.900273 4.691918 6.318689 5.799529 3.610415 2.554151 6.632273 2.521066 0.000000 2.121422 1.114787 3.103151 2.496619 2.123206 2.120827 3.559045 2.639876 4.259070 4.247986 2.660538 2.687965 4.142741 3.490816 2.540446 0.000000 2.191622 2.689557 2.209337 1.108678 3.931919 3.395447 3.494408 2.883045 3.491675 4.056562 2.892442 3.781899 2.736950 5.198196 4.638216 2.205623 0.000000 2.210510 3.490619 2.191339 1.110454 4.658278 4.095941 2.735327 3.539920 2.682131 3.228637 2.985658 4.244318 2.799166 5.600019 5.765358 3.529829 1.787486 0.000000 3.552027 2.185551 3.580864 3.994549 2.992902 1.109279 4.254312 2.183422 4.358069 4.222679 4.551298 4.333351 4.665670 3.420494 3.227741 2.468553 4.106978 5.074177 0.000000 2.933249 2.193562 3.112732 3.620937 3.051661 1.103091 2.968648 2.221285 3.251932 2.688575 4.136461 4.164275 4.502633 2.987859 3.995640 3.066724 4.196836 4.513699 1.770656 0.000000 2.215080 2.960022 3.942835 3.487029 3.152438 3.490039 1.105245 4.253216 3.518371 2.188299 2.687937 3.101266 5.434831 2.934922 4.699888 3.956183 4.360524 3.774326 4.426428 3.057989 0.000000 2.159116 3.588157 3.465224 2.768349 4.196713 4.224056 1.111053 4.401764 2.955016 2.173725 2.655100 3.711953 4.691461 4.477520 5.689227 4.279392 3.743091 2.534005 5.296559 4.066686 1.766612 0.000000 3.918353 3.469381 2.191601 3.530262 4.883250 2.204460 4.216807 1.109239 2.749421 3.421468 5.381159 5.793201 2.812396 5.323756 5.538831 3.698965 3.906748 4.354598 2.597078 2.485214 4.848629 5.057650 0.000000 3.492095 2.843952 2.173214 2.912005 4.288417 2.167181 4.426369 1.110632 3.510964 4.215898 4.712468 5.073904 2.600251 5.203878 4.648030 2.526452 2.773846 3.896109 2.376813 3.084500 5.116487 5.187504 1.776245 0.000000 3.473015 4.512740 2.168693 2.746659 5.815988 4.343562 2.952847 3.531029 1.110375 2.180300 4.721532 5.821001 2.675944 6.260804 7.077631 4.927302 3.711312 2.441575 5.380261 4.301769 3.964158 2.905232 3.741002 4.306774 0.000000 4.014179 4.487154 2.196005 3.494667 5.857952 3.721363 3.523639 2.822246 1.109235 2.188852 5.493650 6.311372 2.762353 6.102715 6.987115 4.984998 4.358044 3.712168 4.593548 3.510836 4.331780 3.967430 2.520319 3.739085 1.779293 0.000000 3.569444 4.449965 3.530033 3.890425 5.298310 4.231552 2.177150 4.220730 2.182487 1.108439 4.658009 5.438086 4.685228 5.130666 6.753461 5.315612 4.989853 3.875750 5.261385 3.629069 2.583281 2.391346 4.338914 5.275212 2.418479 2.596695 0.000000 3.093551 3.335000 3.001924 3.616176 4.235590 2.716407 2.191401 3.010912 2.182295 1.103618 4.386150 4.842709 4.374092 4.009061 5.530893 4.270740 4.566464 4.095450 3.638608 1.937917 2.436650 3.071891 3.068571 4.108461 3.074903 2.427732 1.765014 0.000000 2.314817 3.419167 4.509727 3.050497 3.475204 4.790300 2.985173 5.188936 4.897265 4.451669 1.096820 2.186971 5.558721 4.389616 4.580597 3.593311 3.268370 2.996421 5.601981 5.115319 3.246543 2.712135 6.190437 5.508999 4.917497 5.989402 5.010080 5.089059 0.000000 3.450507 3.419117 5.894925 4.698197 2.313279 4.860577 4.237899 5.883210 6.431616 5.673224 2.187646 1.097305 7.143437 3.068889 2.894679 3.627329 4.701129 5.151933 5.256400 5.161623 3.902264 4.517071 6.870718 6.093737 6.826352 7.385941 6.355837 5.839562 2.629876 0.000000 4.727589 4.965589 2.206034 3.520832 6.534045 4.302495 5.050167 2.765777 2.794398 4.264786 6.108277 6.958867 1.107495 7.278044 7.275667 4.885125 3.773965 3.810081 4.892698 4.717913 6.028192 5.420281 2.599985 2.886318 3.054147 2.575199 4.938676 4.542389 6.556068 8.025945 0.000000 4.191203 4.381413 2.204720 2.798586 5.891640 4.172776 5.024961 2.780055 3.500659 4.779019 5.308206 6.140806 1.106666 6.961655 6.440184 3.941312 2.532605 3.184052 4.694888 4.924116 6.017544 5.339917 3.219767 2.391212 3.695838 3.793706 5.629823 5.158162 5.698735 7.128804 1.788778 0.000000 4.246578 4.974122 2.203652 2.792771 6.468056 4.838003 4.600378 3.508162 2.749049 4.184978 5.392933 6.485660 1.107062 7.359350 7.354359 4.842484 3.060605 2.592552 5.637318 5.294127 5.691838 4.624276 3.812781 3.653861 2.431820 3.092071 4.755888 4.848000 5.561464 7.480987 1.788327 1.789002 0.000000 3.175977 2.877741 5.032528 4.654318 2.220304 3.353422 2.909546 4.698816 4.959109 3.703651 3.327102 2.824335 6.573110 1.102813 3.504716 3.904343 5.236042 5.278658 3.848359 2.879619 2.044976 3.740984 5.270115 5.408072 5.672130 5.593604 4.253168 3.347696 4.188810 3.411173 7.092907 6.957952 7.088072 0.000000 4.256643 3.577546 6.298493 5.738979 2.201636 4.273091 4.457746 5.760245 6.519709 5.401791 3.934077 2.841254 7.774568 1.106593 2.767671 4.305388 6.039834 6.447352 4.391648 4.082139 3.667567 5.200626 6.419025 6.216735 7.245656 7.175137 6.019998 5.026771 4.785706 2.941056 8.353415 7.953565 8.359474 1.784488 0.000000 3.993840 2.943424 5.406448 5.276599 2.201968 2.996014 4.176461 4.552027 5.638978 4.658091 4.312115 3.520614 6.851800 1.106840 2.751810 3.769760 5.629302 6.149293 2.938228 2.673323 3.590835 5.171725 5.016240 5.060966 6.549074 6.084191 5.397388 4.005459 5.341674 4.074420 7.243879 7.069300 7.590843 1.789377 1.786717 0.000000 4.340625 2.861479 5.555134 5.237967 2.203504 3.231415 5.324011 4.510393 6.424171 5.964137 4.450612 3.515560 6.688987 2.792406 1.107173 2.858489 5.062607 6.259125 2.672908 3.751528 5.139422 6.237667 5.198769 4.425473 7.299331 6.937106 6.947843 5.517650 5.483942 3.957181 7.185462 6.492248 7.531477 3.807748 3.159267 2.563045 0.000000 4.634481 3.543772 6.479249 5.769116 2.206754 4.455597 5.582216 5.762785 7.252587 6.589466 4.143445 2.874675 7.693618 2.744468 1.106821 3.586763 5.590247 6.623413 4.216788 4.856063 5.210448 6.306609 6.588632 5.753787 7.982568 7.947330 7.467238 6.310261 5.009838 2.807183 8.357305 7.512826 8.374616 3.778237 2.528059 3.058092 1.786807 0.000000 3.933568 2.803047 5.414765 4.669504 2.205731 3.803977 5.252885 4.751254 6.484789 6.190407 3.630427 2.768863 6.405541 3.498846 1.105495 2.315051 4.227039 5.575102 3.598885 4.563909 5.245846 5.937739 5.687565 4.485963 7.161077 7.197607 7.192563 6.057404 4.489701 3.074861 7.122585 6.049366 7.096774 4.380996 3.774356 3.789172 1.791924 1.789754 0.000000 C15H24 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 0 180.16049999999996 AuxInfo=1/0/N:14,15,13,10,6,9,7,8,12,11,4,2,5,3,1/E:(1,2)/CRV:9.3,10.3/rA:39CCCCCCCCCCC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1s3;s2;s2;s1;s3s6;s3;s7s9;s1;s5s11;s3;s5;s5;s2;s4;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0795635 0.4675533 0.4408624 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= 9591 NPrTT= 47358 LenC2= 9203 LenP2D= 31255. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.13D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 196 196 196 197 197 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -584.767281800058 -584.868791406632 -0.101509606574 -585.138588634111 -0.269797227479 -585.143753341805 -0.005164707694 -585.146923912756 -0.003170570951 -585.147094514530 -0.000170601774 -585.147136657831 -0.000042143301 -585.146839786344 0.000296871488 -585.146841036812 -0.000001250469 -585.146841049000 -0.000000012188 -585.146841173310 -0.000000124310 -585.146841176504 -0.000000003194 -585.146841178541 -0.000000002037 -585.146841178632 -0.000000000091 -585.146841178644 -0.000000000012 -585.146841179 15 5.818335204756e+02 -3.567432959559e+03 1.294970003809e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153703. IVT= 138952 IEndB= 138952 NGot= 939524096 MDV= 745310594 LenX= 745310594 LenY= 745270949 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= 19701 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523504 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198025980. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 8.04D-15 1.00D-09 XBig12= 1.85D+02 7.52D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 8.04D-15 1.00D-09 XBig12= 4.15D+01 2.49D+00. 117 vectors produced by pass 2 Test12= 8.04D-15 1.00D-09 XBig12= 5.88D-02 2.84D-02. 117 vectors produced by pass 3 Test12= 8.04D-15 1.00D-09 XBig12= 1.27D-05 2.82D-04. 48 vectors produced by pass 4 Test12= 8.04D-15 1.00D-09 XBig12= 6.83D-10 1.90D-06. 3 vectors produced by pass 5 Test12= 8.04D-15 1.00D-09 XBig12= 3.20D-14 1.28D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 519 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 178.521 3.317 139.152 -2.245 -3.459 134.516 276.941 15.227 235.946 -9.247 -10.487 235.186 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3111.500S 2017-04-17T04:40:33.000+02:00 -9.90507 -9.90146 -9.89797 -9.88584 -9.88516 -9.88375 -9.88360 -9.88245 -9.88220 -9.88150 -9.88090 -9.87889 -9.87566 -9.87564 -9.87384 -0.78262 -0.74242 -0.69726 -0.68027 -0.66912 -0.63703 -0.60831 -0.59866 -0.59185 -0.54335 -0.53890 -0.51591 -0.47525 -0.46279 -0.45133 -0.42203 -0.40249 -0.39373 -0.38668 -0.37430 -0.37000 -0.36751 -0.36437 -0.35234 -0.34428 -0.34208 -0.33342 -0.32615 -0.31400 -0.31142 -0.30340 -0.29618 -0.29003 -0.28580 -0.28359 -0.27082 -0.25942 -0.25859 -0.24448 -0.24102 -0.23097 -0.20077 -0.01234 0.07058 0.08128 0.09676 0.10263 0.10729 0.11487 0.12111 0.12433 0.12928 0.13380 0.13480 0.13793 0.14046 0.14380 0.15032 0.15739 0.15933 0.16500 0.17086 0.17204 0.17853 0.18499 0.18848 0.19282 0.19649 0.20080 0.20785 0.21330 0.21740 0.22058 0.22852 0.23319 0.23679 0.24116 0.24954 0.25146 0.26426 0.26842 0.27298 0.27565 0.28694 0.29883 0.30598 0.30979 0.31891 0.33608 0.34159 0.34555 0.35431 0.35598 0.36774 0.37537 0.38074 0.39525 0.39638 0.39921 0.40783 0.41173 0.42362 0.43119 0.44470 0.45385 0.46410 0.48097 0.48805 0.49403 0.51037 0.51440 0.53452 0.54547 0.55781 0.56376 0.56836 0.58864 0.59782 0.60960 0.63441 0.65269 0.69465 0.70092 0.70767 0.74512 0.78749 0.80551 0.82748 0.84817 0.85473 0.89552 0.92851 0.94027 0.95674 0.97425 0.98431 0.99357 1.00575 1.01478 1.02569 1.05371 1.05507 1.07660 1.08662 1.09296 1.12413 1.12982 1.15279 1.15490 1.16352 1.17060 1.17929 1.18802 1.19348 1.21004 1.22240 1.24480 1.26272 1.28662 1.30502 1.31054 1.33590 1.38113 1.42407 1.46195 1.50146 1.54568 1.61166 22.42997 22.53333 22.56691 22.60286 22.61284 22.63640 22.66030 22.67130 22.68592 22.70353 22.72203 22.72693 22.74001 22.75461 22.77215 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 C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.355067 -0.080388 0.425430 -0.659578 0.224263 -0.542219 -0.479782 -0.465785 -0.454969 -0.432487 -0.338561 -0.267094 -0.783634 -0.744106 -0.758773 0.176903 0.219563 0.197550 0.203467 0.214877 0.214039 0.194380 0.197117 0.188894 0.188055 0.197685 0.196440 0.210487 0.243664 0.231776 0.211086 0.213062 0.210512 0.225299 0.209194 0.217255 0.211564 0.208748 0.220999 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 C C C C C C C C C C C C C C C 0.355067 0.096515 0.425430 -0.242465 0.224263 -0.123875 -0.071363 -0.079774 -0.069229 -0.025559 -0.094897 -0.035318 -0.148975 -0.092359 -0.117462 0.00000 7.52425961e-02 -1.83300668e-02 1.21602740e-01 1.78520656e+02 3.31664063e+00 1.39151791e+02 -2.24501422e+00 -3.45918346e+00 1.34516337e+02 -31.0108 -15.9473 -7.8104 -0.0008 -0.0001 0.0002 78.6154 123.3590 149.1184 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 78.5447 123.2658 149.0668 188.8114 193.0872 203.6384 222.3196 231.8208 250.0486 271.3165 301.6516 307.1750 311.4748 342.5657 366.7038 379.2549 425.3861 427.1348 462.1047 498.8274 518.8220 547.1335 570.9625 582.9772 675.9901 702.3067 726.9336 757.3076 803.2692 811.6735 841.3236 851.7986 866.9123 885.1664 901.3849 923.5893 931.5561 946.6943 958.0907 967.6475 991.7244 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