Gaussian 09 GINC-KIMIK2035 CBGUSER 000177722 EM64L-G09RevD.01 14-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 196.16319999999996 0 1 AuxInfo=1/0/N:13,14,15,16,3,4,5,6,7,8,9,10,11,12,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:48NNCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s2s6;s1;s2;s9;s10;s11;s11;s12;s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s1;s2;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12762.inp" -scrdir="/scratch/" chk=000177722.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 000177722 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 7 9 35 8 10 36 4 5 17 18 6 19 20 7 21 22 8 23 24 25 26 27 28 11 29 30 12 31 32 13 14 33 15 16 34 37 38 39 40 41 42 43 44 45 46 47 48 1.458 1.4561 1.0194 1.4591 1.4557 1.0195 1.5304 1.531 1.0966 1.0967 1.532 1.0971 1.0972 1.5278 1.0973 1.0975 1.5283 1.0978 1.0977 1.097 1.0968 1.0966 1.0967 1.5384 1.0977 1.0974 1.5384 1.0978 1.0974 1.531 1.5309 1.0979 1.5311 1.531 1.0978 1.0955 1.0957 1.0947 1.0953 1.095 1.095 1.0955 1.0957 1.0948 1.0952 1.095 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A89 A90 7 7 9 8 8 10 4 4 4 5 5 17 3 3 3 6 6 19 3 3 3 7 7 21 4 4 4 8 8 23 1 1 1 5 5 25 2 2 2 6 6 27 1 1 1 11 11 29 2 2 2 12 12 31 9 9 9 13 13 14 10 10 10 15 15 16 11 11 11 37 37 38 11 11 11 40 40 41 12 12 12 43 43 44 12 12 12 46 46 47 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 15 15 15 16 16 16 16 16 16 9 35 35 10 36 36 5 17 18 17 18 18 6 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 5 25 26 25 26 26 6 27 28 27 28 28 11 29 30 29 30 30 12 31 32 31 32 32 13 14 33 14 33 33 15 16 34 16 34 34 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 110.8965 110.0346 109.8332 110.8577 110.0238 109.8285 111.2297 109.5269 109.4143 109.6415 109.7492 107.1903 113.4021 109.4035 109.0581 108.9403 109.0584 106.7646 111.1796 109.4419 109.4199 109.7557 109.8366 107.117 113.2587 108.7473 108.9351 109.3487 109.614 106.7252 110.3255 110.241 109.9624 109.3707 109.0168 107.8762 110.1498 110.1646 110.2881 108.9391 109.3279 107.9255 112.4537 109.9634 109.6277 108.8142 108.6765 107.1534 112.45 109.9661 109.6313 108.8106 108.6724 107.1589 109.7176 112.5615 108.8565 109.6389 108.2695 107.684 109.7203 112.5592 108.8608 109.6272 108.2711 107.6897 111.3553 110.5662 111.7348 107.7667 108.1835 107.0454 111.2141 110.92 110.5654 108.1474 107.9971 107.8702 111.3516 110.5713 111.7295 107.7721 108.1784 107.0495 111.205 110.9182 110.5643 108.1461 108.0084 107.873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 35 35 35 7 7 7 35 35 35 10 10 10 36 36 36 8 8 8 36 36 36 5 5 5 17 17 17 18 18 18 4 4 4 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 1 1 1 29 29 29 30 30 30 2 2 2 31 31 31 32 32 32 9 9 9 14 14 14 33 33 33 9 9 9 13 13 13 33 33 33 10 10 10 16 16 16 34 34 34 10 10 10 15 15 15 34 34 34 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 10 10 4 4 4 4 4 4 4 4 4 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 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 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 5 25 26 5 25 26 11 29 30 11 29 30 6 27 28 6 27 28 12 31 32 12 31 32 6 19 20 6 19 20 6 19 20 7 21 22 7 21 22 7 21 22 8 23 24 8 23 24 8 23 24 1 25 26 1 25 26 1 25 26 2 27 28 2 27 28 2 27 28 13 14 33 13 14 33 13 14 33 15 16 34 15 16 34 15 16 34 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 179.5664 -59.5317 59.2855 -58.7125 62.1895 -178.9934 -177.1456 -55.7206 61.8402 61.0153 -177.5596 -59.9989 179.57 59.3683 -59.6651 -58.7478 -178.9496 62.0171 -177.1514 -55.7316 61.8396 61.052 -177.5282 -59.957 -178.7347 -56.9041 59.5336 -57.3767 64.4538 -179.1085 59.8478 -178.3216 -61.8839 -178.5431 -57.1315 59.9586 60.166 -178.4224 -61.3323 -57.3214 64.0903 -178.8196 -176.8061 -55.0228 60.9361 61.1052 -177.1115 -61.1526 -55.0745 66.7088 -177.3323 -179.1274 59.4523 -58.2797 59.6446 -61.7757 -179.5077 -57.8728 -179.2931 62.9748 179.5866 -59.4749 58.2473 58.1407 179.0792 -63.1987 -58.5344 62.4041 -179.8738 60.003 -177.6181 -58.3109 -62.0756 60.3033 179.6105 -178.4392 -56.0602 63.247 60.0082 -177.6274 -58.3117 -62.0688 60.2955 179.6113 -178.4346 -56.0703 63.2454 58.5846 178.3627 -62.5187 -65.5154 54.2627 173.3814 177.2616 -62.9603 56.1583 -61.0484 178.5499 58.9263 61.3748 -59.0269 -178.6504 178.9643 58.5625 -61.061 58.5713 178.3572 -62.5191 -65.5197 54.2661 173.3898 177.256 -62.9582 56.1655 -61.0457 178.5616 58.9365 61.3711 -59.0216 -178.6467 178.9593 58.5666 -61.0585 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 270 288 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 48 48 48 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= 12880 NPrTT= 62560 LenC2= 9412 LenP2D= 29148. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.68D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00203 0.00258 0.00308 0.00332 0.00347 0.00354 0.00357 0.00361 0.00373 0.00390 0.00397 0.00470 0.00914 0.00941 0.00953 0.02264 0.02459 0.03475 0.03480 0.03491 0.03494 0.03498 0.03526 0.04213 0.04296 0.04335 0.04504 0.04733 0.04765 0.04811 0.04812 0.04825 0.04842 0.04892 0.05164 0.05445 0.05464 0.05477 0.05513 0.05520 0.05544 0.05560 0.05564 0.05593 0.05606 0.05653 0.05706 0.08409 0.08411 0.08414 0.08424 0.09174 0.09216 0.09273 0.09286 0.11762 0.11807 0.12238 0.12260 0.12265 0.12270 0.12645 0.12741 0.12788 0.12928 0.15451 0.15818 0.15997 0.16000 0.16000 0.16000 0.16001 0.16008 0.16033 0.16044 0.16066 0.16225 0.16717 0.16769 0.16979 0.17087 0.21149 0.21788 0.21876 0.21902 0.21923 0.21962 0.22250 0.22503 0.23132 0.25046 0.28670 0.28788 0.29263 0.29283 0.29331 0.29347 0.29385 0.29530 0.29601 0.30032 0.30715 0.33123 0.33886 0.33921 0.33931 0.33932 0.33941 0.33951 0.33975 0.33980 0.33988 0.34003 0.34014 0.34028 0.34038 0.34043 0.34052 0.34055 0.34093 0.34157 0.34168 0.34180 0.34182 0.34201 0.34217 0.34237 0.34241 0.34248 0.34278 0.34356 0.34467 0.37100 0.37307 0.37497 0.39817 0.44327 0.44433 RFO step: Lambda=-6.48272718D-09. 1 2 0.00054845 0.00000019 0.00000010 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 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 2.79485 2.79535 1.94875 2.79489 2.79538 1.94876 2.92016 2.91933 2.09746 2.09824 2.91931 2.09745 2.09824 2.91238 2.10056 2.09275 2.91238 2.10056 2.09276 2.11967 2.09530 2.09530 2.11968 2.92778 2.09688 2.11869 2.92779 2.09687 2.11867 2.92042 2.92142 2.10303 2.92045 2.92141 2.10302 2.09325 2.09010 2.08582 2.09290 2.08931 2.09111 2.09327 2.09010 2.08582 2.09289 2.08931 2.09110 2.00988 1.93622 1.93489 2.00970 1.93614 1.93483 1.97329 1.90631 1.90617 1.90846 1.91103 1.85483 1.97347 1.90625 1.90612 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0.00007 0.00008 0.00003 0.00014 0.00015 0.00010 0.00003 0.00004 0.00006 0.00007 0.00007 0.00009 0.00000 0.00001 0.00003 0.00007 0.00004 0.00002 0.00006 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00008 -0.00006 -0.00001 -0.00010 -0.00004 -0.00003 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00004 0.00000 0.00005 -0.00001 0.00002 -0.00001 0.00001 -0.00005 -0.00001 0.00004 0.00002 0.00003 0.00002 -0.00008 0.00002 0.00001 0.00001 -0.00003 -0.00005 0.00000 0.00001 0.00007 0.00001 0.00005 -0.00002 0.00001 -0.00002 0.00002 -0.00005 0.00002 0.00003 0.00001 0.00000 -0.00003 -0.00002 0.00001 0.00002 -0.00001 -0.00003 -0.00002 0.00001 -0.00004 0.00000 0.00000 0.00000 0.00003 0.00001 0.00001 0.00003 0.00000 -0.00002 -0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00000 0.00003 0.00000 0.00073 0.00075 0.00075 0.00060 0.00062 0.00061 -0.00008 -0.00002 -0.00005 0.00009 0.00015 0.00012 0.00061 0.00062 0.00061 0.00045 0.00046 0.00045 -0.00004 -0.00008 -0.00010 0.00012 0.00008 0.00006 -0.00014 -0.00014 -0.00014 -0.00014 -0.00014 -0.00014 -0.00015 -0.00015 -0.00015 -0.00023 -0.00021 -0.00024 -0.00023 -0.00021 -0.00024 -0.00022 -0.00019 -0.00022 -0.00030 -0.00029 -0.00030 -0.00030 -0.00029 -0.00030 -0.00029 -0.00028 -0.00029 0.00009 0.00012 0.00007 0.00006 0.00010 0.00005 0.00008 0.00011 0.00006 0.00009 0.00009 0.00013 0.00008 0.00008 0.00012 0.00007 0.00007 0.00011 0.00039 0.00039 0.00033 0.00034 0.00034 0.00028 0.00031 0.00031 0.00025 -0.00042 -0.00040 -0.00041 -0.00035 -0.00032 -0.00033 -0.00040 -0.00038 -0.00038 0.00010 0.00009 0.00011 0.00010 0.00009 0.00012 0.00015 0.00014 0.00017 -0.00024 -0.00022 -0.00022 -0.00020 -0.00018 -0.00019 -0.00021 -0.00019 -0.00020 0.00004 0.00004 0.00005 0.00000 0.00000 0.00001 0.00004 0.00004 0.00006 -0.00017 -0.00016 -0.00016 -0.00013 -0.00012 -0.00012 -0.00018 -0.00017 -0.00017 2.79492 2.79539 1.94877 2.79495 2.79541 1.94877 2.92016 2.91932 2.09746 2.09823 2.91931 2.09745 2.09824 2.91237 2.10057 2.09276 2.91237 2.10056 2.09276 2.11966 2.09530 2.09530 2.11967 2.92779 2.09688 2.11867 2.92779 2.09686 2.11866 2.92044 2.92141 2.10303 2.92045 2.92141 2.10302 2.09325 2.09009 2.08581 2.09289 2.08931 2.09111 2.09327 2.09009 2.08583 2.09289 2.08931 2.09110 2.00979 1.93615 1.93489 2.00960 1.93609 1.93480 1.97329 1.90630 1.90619 1.90846 1.91103 1.85481 1.97348 1.90626 1.90613 1.90842 1.91099 1.85480 1.97359 1.90414 1.92240 1.90652 1.89485 1.85879 1.97342 1.90420 1.92242 1.90653 1.89490 1.85883 1.93962 1.96799 1.88335 1.90416 1.90908 1.85711 1.93975 1.88337 1.96790 1.90907 1.90410 1.85713 1.94899 1.88332 1.96520 1.90146 1.90259 1.85915 1.94904 1.88329 1.96519 1.90138 1.90264 1.85917 1.93978 1.92846 1.87472 1.94580 1.88766 1.88467 1.93968 1.92846 1.87474 1.94580 1.88764 1.88476 1.92630 1.94276 1.92362 1.88183 1.88530 1.90257 1.93081 1.93711 1.94778 1.87817 1.88228 1.88514 1.92624 1.94283 1.92361 1.88180 1.88537 1.90254 1.93076 1.93714 1.94777 1.87821 1.88228 1.88513 -3.14001 -0.99573 1.05015 -0.92469 1.21960 -3.01771 -3.06227 -0.97304 1.07370 1.00494 3.09417 -1.14227 -3.13860 1.05150 -0.99436 -0.92361 -3.01670 1.22063 -3.06163 -0.97249 1.07425 1.00591 3.09505 -1.14140 -3.13576 -1.00659 1.01506 -1.00663 1.12253 -3.13900 1.01510 -3.13892 -1.11726 -3.13222 -1.00692 1.02749 1.02305 -3.13484 -1.10043 -1.00260 1.12269 -3.12608 -3.13188 -1.00664 1.02787 1.02336 -3.13459 -1.10008 -1.00223 1.12300 -3.12567 3.13726 0.95664 -1.06826 1.01330 -1.16732 3.09097 -1.00702 3.09554 1.07064 3.13754 -1.06789 0.95699 1.01362 3.09137 -1.16693 -1.00679 1.07097 3.09585 1.13507 -2.97838 -0.92661 -0.94344 1.22630 -3.00511 -2.96568 -0.79594 1.25583 1.13576 -2.97776 -0.92586 -0.94268 1.22698 -3.00430 -2.96493 -0.79526 1.25664 1.19331 -3.00094 -0.88769 -0.96657 1.12237 -3.04757 -3.03604 -0.94710 1.16615 -1.05505 -3.13869 1.04076 1.11123 -0.97242 -3.07614 -3.10070 1.09884 -1.00489 1.19385 -3.00044 -0.88720 -0.96597 1.12293 -3.04701 -3.03554 -0.94664 1.16660 -1.05452 -3.13820 1.04125 1.11163 -0.97204 -3.07578 -3.10026 1.09925 -1.00448 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000003 0.002605 0.000548 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.210681e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 7 9 35 8 10 36 4 5 17 18 6 19 20 7 21 22 8 23 24 25 26 27 28 11 29 30 12 31 32 13 14 33 15 16 34 37 38 39 40 41 42 43 44 45 46 47 48 1.479 1.4792 1.0312 1.479 1.4792 1.0312 1.5453 1.5448 1.1099 1.1103 1.5448 1.1099 1.1103 1.5412 1.1116 1.1074 1.5412 1.1116 1.1074 1.1217 1.1088 1.1088 1.1217 1.5493 1.1096 1.1212 1.5493 1.1096 1.1212 1.5454 1.546 1.1129 1.5454 1.5459 1.1129 1.1077 1.106 1.1038 1.1075 1.1056 1.1066 1.1077 1.106 1.1038 1.1075 1.1056 1.1066 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 7 7 9 8 8 10 4 4 4 5 5 17 3 3 3 6 6 19 3 3 3 7 7 21 4 4 4 8 8 23 1 1 1 5 5 25 2 2 2 6 6 27 1 1 1 11 11 29 2 2 2 12 12 31 9 9 9 13 13 14 10 10 10 15 15 16 11 11 11 37 37 38 11 11 11 40 40 41 12 12 12 43 43 44 12 12 12 46 46 47 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 15 15 15 16 16 16 16 16 16 9 35 35 10 36 36 5 17 18 17 18 18 6 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 5 25 26 25 26 26 6 27 28 27 28 28 11 29 30 29 30 30 12 31 32 31 32 32 13 14 33 14 33 33 15 16 34 16 34 34 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 115.1576 110.937 110.8613 115.1472 110.9324 110.8575 113.061 109.2234 109.2158 109.3466 109.4937 106.2739 113.0718 109.2203 109.2128 109.3444 109.492 106.2723 113.0772 109.0992 110.1466 109.2352 108.5665 106.5015 113.0687 109.1029 110.1476 109.2354 108.569 106.5032 111.1331 112.7601 107.9079 109.0972 109.3827 106.4036 111.1398 107.9083 112.7551 109.3823 109.0948 106.4043 111.6676 107.9052 112.6021 108.9442 109.0095 106.5209 111.6735 107.9075 112.5973 108.9401 109.0094 106.5217 111.1384 110.4937 107.413 111.4873 108.1535 107.9861 111.1348 110.4913 107.4143 111.4864 108.1555 107.9902 110.3681 111.3106 110.2158 107.8225 108.0207 109.0086 110.6293 110.9883 111.5996 107.6112 107.8451 108.0101 110.3652 111.3143 110.2147 107.8198 108.0246 109.0077 110.6257 110.9896 111.5999 107.6133 107.8453 108.01 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 35 35 35 7 7 7 35 35 35 10 10 10 36 36 36 8 8 8 36 36 36 5 5 5 17 17 17 18 18 18 4 4 4 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 1 1 1 29 29 29 30 30 30 2 2 2 31 31 31 32 32 32 9 9 9 14 14 14 33 33 33 9 9 9 13 13 13 33 33 33 10 10 10 16 16 16 34 34 34 10 10 10 15 15 15 34 34 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 10 10 4 4 4 4 4 4 4 4 4 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 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 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 5 25 26 5 25 26 11 29 30 11 29 30 6 27 28 6 27 28 12 31 32 12 31 32 6 19 20 6 19 20 6 19 20 7 21 22 7 21 22 7 21 22 8 23 24 8 23 24 8 23 24 1 25 26 1 25 26 1 25 26 2 27 28 2 27 28 2 27 28 13 14 33 13 14 33 13 14 33 15 16 34 15 16 34 15 16 34 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 -179.9516 -57.0943 60.1261 -53.0149 69.8424 -172.9372 -175.451 -55.75 61.5213 57.5739 177.2749 -65.4538 -179.8631 60.2108 -57.0077 -52.9443 -172.8704 69.9111 -175.4158 -55.715 61.556 57.6274 177.3282 -65.4008 -179.6576 -57.6656 58.1668 -57.6679 64.3241 -179.8435 58.1698 -179.8383 -64.0058 -179.4494 -57.6804 58.8846 58.63 -179.601 -63.0361 -57.4324 64.3366 -179.0985 -179.4262 -57.66 58.9096 58.6514 -179.5824 -63.0127 -57.4069 64.3593 -179.071 179.747 54.8046 -61.2109 58.0544 -66.888 177.0966 -57.7023 177.3553 61.3399 179.7632 -61.1903 54.8243 58.0714 177.118 -66.8674 -57.6887 61.3579 177.3725 65.0122 -170.6712 -53.1095 -54.0743 70.2422 -172.196 -169.9387 -45.6221 71.9396 65.0984 -170.5906 -53.0244 -53.9918 70.3192 -172.1147 -169.8548 -45.5438 72.0224 68.3662 -171.9461 -50.8673 -55.3859 64.3018 -174.6194 -173.9608 -54.273 66.8058 -60.4364 -179.8216 59.6442 63.68 -55.7052 -176.2394 -177.6451 62.9697 -57.5645 68.4001 -171.915 -50.8357 -55.3455 64.3393 -174.5814 -173.9261 -54.2412 66.8381 -60.4098 -179.7962 59.6687 63.6995 -55.6869 -176.222 -177.6212 62.9925 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.16319999999996 AuxInfo=1/0/N:13,14,15,16,3,4,5,6,7,8,9,10,11,12,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:48NNCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s2s6;s1;s2;s9;s10;s11;s11;s12;s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s1;s2;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.756725 0.000000 3.808602 5.008523 0.000000 4.977446 3.828978 1.530428 0.000000 2.451022 6.322059 1.531033 2.526502 0.000000 6.323542 2.449709 2.559610 1.531975 3.908870 0.000000 1.458050 7.531620 2.523556 3.883615 1.527774 5.082929 0.000000 7.532641 1.459099 3.925342 2.555744 5.081814 1.528320 6.406128 0.000000 1.456087 9.931342 4.923486 6.242301 3.753799 7.482557 2.400124 8.785357 0.000000 9.932087 1.455697 6.279252 4.955164 7.481409 3.752561 8.784409 2.400108 11.172700 0.000000 2.489540 11.240363 6.264977 7.465893 4.939497 8.801070 3.783883 10.021123 1.538360 12.420876 0.000000 11.240712 2.489163 7.496698 6.289812 8.800237 4.937780 10.020074 3.784190 12.419978 1.538355 13.725999 0.000000 2.960792 11.406983 6.565181 7.629150 5.184339 9.007647 4.275184 10.145004 2.509942 12.526830 1.531015 13.861750 0.000000 3.847539 12.484200 7.476269 8.778534 6.267980 10.035299 4.952950 11.328020 2.552911 13.719444 1.530896 14.972832 2.502625 0.000000 11.417950 2.960665 7.666167 6.588728 9.020875 5.182592 10.156333 4.275920 12.535327 2.510052 13.869964 1.531104 13.923874 15.070798 0.000000 12.484996 3.847237 8.813634 7.508092 10.034365 6.266626 11.326854 4.952992 13.719126 2.552978 14.973843 1.531022 15.064463 16.267848 2.502619 0.000000 4.103583 5.138335 1.096628 2.160267 2.162262 2.784854 2.764531 4.227357 5.056054 6.473564 6.443489 7.576501 6.641022 7.563925 7.525716 8.955140 0.000000 4.099386 5.128279 1.096711 2.158888 2.163697 2.802300 2.743553 4.205418 5.044882 6.447714 6.460471 7.576029 6.995341 7.559345 7.830276 8.929734 1.765295 0.000000 5.084498 4.136694 2.159003 1.097051 2.737465 2.154412 4.167781 2.801451 6.413360 5.106253 7.520378 6.488976 7.462072 8.894596 6.684613 7.619046 2.516075 3.063537 0.000000 5.095871 4.104727 2.154667 1.097180 2.753183 2.156028 4.160543 2.756533 6.414505 5.059922 7.549850 6.470198 7.796435 8.902072 7.004086 7.575191 3.061566 2.492263 1.761163 0.000000 2.700650 6.481080 2.160238 2.740135 1.097335 4.184623 2.161383 5.169624 4.057127 7.535037 5.082439 8.916875 5.432456 6.461252 9.315138 10.068360 3.066570 2.518223 3.037428 2.509824 0.000000 2.688087 6.506181 2.160047 2.762428 1.097459 4.186657 2.162505 5.209759 4.044725 7.579213 5.040246 8.935670 4.952786 6.441472 9.075768 10.112899 2.498094 3.067576 2.517141 3.102122 1.765632 0.000000 6.490849 2.680655 2.755511 2.152510 4.186003 1.097845 5.174434 2.157042 7.544755 4.040260 8.929073 5.059838 9.312892 10.080570 5.406021 6.441495 3.058891 2.547815 3.055139 2.516953 4.386781 4.708730 0.000000 6.518732 2.687753 2.804289 2.154806 4.205065 1.097673 5.227144 2.160306 7.590567 4.042261 8.943723 5.039195 9.067833 10.120822 4.951276 6.439477 2.581603 3.163310 2.480279 3.057948 4.723844 4.364106 1.761745 0.000000 2.106171 7.607978 2.753930 4.164778 2.156191 5.207231 1.096967 6.574310 2.654244 8.898573 4.104813 10.075256 4.915580 5.088110 10.281576 11.410433 3.105935 2.517576 4.694257 4.329677 2.499132 3.065779 5.065316 5.433148 0.000000 2.102556 7.614352 2.738976 4.167978 2.151511 5.193769 1.096776 6.593001 2.647994 8.922426 4.068079 10.076773 4.394290 5.077136 10.048015 11.435825 2.524154 3.053083 4.365255 4.690907 3.061579 2.502944 5.331298 5.105115 1.773381 0.000000 7.624622 2.105841 4.227196 2.787446 5.207016 2.150845 6.603783 1.096579 8.931160 2.651614 10.084554 4.072015 10.043380 11.442827 4.398615 5.080901 4.442167 4.748543 2.584891 3.078062 5.344381 5.101844 3.057878 2.495191 6.941921 6.744743 0.000000 7.596793 2.107490 4.194457 2.783925 5.188191 2.155944 6.559747 1.096727 8.889064 2.655897 10.067314 4.106346 10.261766 11.403606 4.917231 5.089810 4.738782 4.361292 3.140245 2.532430 5.041860 5.397086 2.502498 3.063807 6.654923 6.917826 1.773584 0.000000 2.101578 9.981547 5.022278 6.415182 4.042079 7.545103 2.619869 8.913854 1.097726 11.272141 2.158881 12.453412 2.749021 2.787824 12.436344 13.799482 4.913780 5.193699 6.544881 6.762621 4.594866 4.244947 7.632230 7.494482 2.961132 2.389638 9.033988 9.147439 0.000000 2.097121 10.028040 5.079828 6.451746 4.072356 7.604900 2.663235 8.942935 1.097381 11.298941 2.156845 12.504305 3.455979 2.752172 12.680862 13.825775 5.291816 4.961392 6.795867 6.549113 4.257445 4.610475 7.508866 7.776028 2.444035 3.028313 9.216714 8.988689 1.766299 0.000000 9.991887 2.101309 6.466444 5.065651 7.555915 4.041358 8.923161 2.619571 11.280959 1.097773 12.462582 2.158864 12.436072 13.807538 2.749030 2.787759 6.619109 6.808444 4.977909 5.218252 7.637257 7.494830 4.580776 4.239828 9.166708 9.035372 2.393374 2.962973 11.365976 11.509557 0.000000 10.020391 2.096820 6.482209 5.111246 7.592133 4.071489 8.932211 2.662891 11.291739 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1.549315 12.635589 0.000000 11.395957 2.506272 7.566482 6.368894 8.918852 4.990890 10.139997 3.858797 12.636320 1.549322 13.899717 0.000000 3.054627 11.589172 6.699589 7.769045 5.288326 9.159501 4.380912 10.295232 2.552567 12.771803 1.545418 14.062836 0.000000 3.855902 12.673500 7.608187 8.903400 6.332211 10.183665 5.038142 11.474011 2.543120 13.961222 1.545951 15.174162 2.555102 0.000000 11.591095 3.055576 7.771392 6.700673 9.161095 5.290125 10.297918 4.381295 12.774462 2.552533 14.064661 1.545438 14.130344 15.313445 0.000000 12.672943 3.855825 8.903384 7.607862 10.183207 6.332149 11.474040 5.037965 13.961227 2.543081 15.173367 1.545942 15.310890 16.486620 2.555097 0.000000 4.176716 5.187593 1.109927 2.179283 2.180494 2.802851 2.809727 4.243988 5.214036 6.568106 6.568159 7.613022 6.782310 7.740082 7.597078 9.023715 0.000000 4.170701 5.185107 1.110338 2.179489 2.182704 2.806835 2.802823 4.240675 5.204423 6.561709 6.590706 7.634751 7.151879 7.701669 7.931860 8.991839 1.776371 0.000000 5.187076 4.176620 2.179241 1.109924 2.802587 2.180453 4.243685 2.809688 6.567419 5.214089 7.612039 6.568110 7.594051 9.022839 6.782490 7.740240 2.534895 3.094534 0.000000 5.184647 4.170541 2.179455 1.110343 2.806571 2.182674 4.240615 2.802426 6.561765 5.203545 7.634063 6.590324 7.928662 8.992132 7.152379 7.700464 3.094542 2.532928 1.776354 0.000000 2.725599 6.592206 2.178506 2.801321 1.111570 4.244568 2.177050 5.263727 4.121739 7.730139 5.099541 9.072863 5.524418 6.463557 9.491295 10.246544 3.095375 2.537869 3.119950 2.571232 0.000000 2.710690 6.617994 2.188939 2.825516 1.107438 4.263455 2.165292 5.292290 4.107364 7.761520 5.044934 9.078873 5.012675 6.482609 9.236032 10.300337 2.540192 3.102892 2.595280 3.150954 1.778008 0.000000 6.592390 2.725873 2.801413 2.178542 4.244641 1.111570 5.264175 2.177052 7.730988 4.121484 9.073171 5.099958 9.490225 10.247735 5.527178 6.463001 3.120025 2.571474 3.095376 2.538044 4.437365 4.793745 0.000000 6.618377 2.710763 2.825922 2.188944 4.263715 1.107443 5.292873 2.165328 7.762060 4.107874 9.079185 5.045485 9.235367 10.300810 5.014990 6.483301 2.595861 3.151572 2.540008 3.102882 4.793911 4.466786 1.778031 0.000000 2.174653 7.691072 2.779473 4.225807 2.182781 5.241999 1.121681 6.646837 2.796133 9.051154 4.256053 10.159421 5.081159 5.215241 10.383917 11.514027 3.099052 2.542593 4.764953 4.424111 2.554278 3.091882 5.113879 5.438808 0.000000 2.103623 7.755426 2.829437 4.264902 2.176887 5.299634 1.108786 6.700017 2.737690 9.112923 4.133963 10.208883 4.451577 5.195858 10.200538 11.600009 2.610302 3.163864 4.447264 4.794019 3.092790 2.501675 5.478356 5.205893 1.786065 0.000000 7.754699 2.103648 4.264830 2.829100 5.299117 2.176883 6.699747 1.108787 9.112298 2.738205 10.207696 4.134055 10.197231 11.599159 4.451030 5.196536 4.447640 4.794005 2.610019 3.163079 5.477628 5.205051 3.092795 2.501831 7.026962 6.838068 0.000000 7.690398 2.174613 4.225653 2.779416 5.241569 2.182752 6.646615 1.121686 9.050963 2.795269 10.158453 4.255628 10.380518 11.513998 5.080969 5.214081 4.765082 4.423828 3.099328 2.542218 5.113266 5.438164 2.554102 3.091896 6.756834 7.027006 1.786076 0.000000 2.104438 10.199032 5.178745 6.576788 4.130451 7.722982 2.704443 9.092912 1.109622 11.540372 2.178963 12.667456 2.736676 2.859612 12.673118 14.043439 5.083209 5.368762 6.695975 6.916753 4.659707 4.299853 7.844758 7.678481 3.072585 2.473561 9.204642 9.316650 0.000000 2.172539 10.318008 5.303186 6.690308 4.240781 7.846121 2.826263 9.205907 1.121162 11.652381 2.188372 12.800864 3.510005 2.665374 12.998953 14.139581 5.512164 5.199374 7.030595 6.789747 4.404722 4.744769 7.770082 8.008542 2.662255 3.178322 9.485351 9.255438 1.787681 0.000000 10.198515 2.104476 6.577077 5.178447 7.722611 4.130707 9.093086 2.704052 11.540234 1.109615 12.666511 2.178909 12.670191 14.043048 2.735907 2.860177 6.697315 6.916919 5.083213 5.367310 7.843597 7.677939 4.659682 4.301135 9.316951 9.205603 2.473874 3.070861 11.616099 11.855075 0.000000 10.316791 2.172486 6.689638 5.302674 7.845186 4.240302 9.205146 2.826291 11.651620 1.121152 12.799348 2.188369 12.995397 14.138922 3.509867 2.664757 7.030564 6.788574 5.512449 5.198197 7.768649 8.007741 4.403454 4.744780 9.254595 9.485172 3.179542 2.661494 11.854471 11.824257 1.787677 0.000000 2.676292 11.404200 6.474500 7.549636 5.025396 8.962061 4.100771 10.097416 2.161211 12.586131 1.112877 13.905001 2.167603 2.165863 14.185997 15.116553 6.850968 6.663234 7.621398 7.456065 4.889692 5.120279 9.094937 9.253687 4.440739 4.630944 10.189102 9.994076 3.076776 2.569971 12.629506 12.653594 0.000000 11.403846 2.675792 7.549291 6.474090 8.961627 5.024862 10.097366 4.100556 12.586389 2.161231 13.904667 1.112872 14.183867 15.117123 2.167644 2.165906 7.620963 7.456014 6.850405 6.663104 9.094574 9.252815 4.889401 5.119234 9.994375 10.189212 4.630698 4.440977 12.629853 12.654674 3.076676 2.570587 13.908009 0.000000 1.031236 8.977903 4.121962 5.135847 2.665180 6.551480 2.083461 7.673537 2.082790 10.158251 2.713471 11.476007 3.392070 4.088486 11.801148 12.684483 4.656974 4.349587 5.293777 5.028476 2.458320 2.950069 6.693080 6.916289 2.552605 2.974376 7.817421 7.569822 2.976871 2.521425 10.236653 10.225704 2.440323 11.477797 0.000000 8.977694 1.031240 5.135617 4.121701 6.551194 2.664751 7.673611 2.083428 10.158652 2.082763 11.475840 2.713951 11.799301 12.685203 3.394142 4.088194 5.293472 5.028483 4.656623 4.349602 6.692839 6.915641 2.458095 2.949195 7.570179 7.817681 2.974314 2.552936 10.237191 10.226857 2.976887 2.520981 11.477905 2.440244 9.052135 0.000000 3.558526 11.844745 6.973529 8.117659 5.688698 9.421895 4.671409 10.615011 2.873771 13.067055 2.192474 14.294986 1.107701 2.772491 14.247686 15.591320 6.880718 7.442260 7.919656 8.414515 6.109237 5.385577 9.768040 9.369226 5.373494 4.476788 10.493528 10.810105 2.611816 3.819049 12.952035 13.377829 3.093310 14.418694 4.134401 12.059953 0.000000 4.003017 12.490102 7.665623 8.652633 6.205404 10.086744 5.394608 11.156595 3.518394 13.625069 2.203183 14.955596 1.106033 2.857269 15.054607 16.161379 7.802840 8.132638 8.429805 8.739064 6.329090 5.876997 10.441441 10.205649 6.078597 5.533796 11.020423 11.185730 3.792057 4.364927 13.487752 13.807637 2.484032 15.105792 4.148793 12.727956 1.788930 0.000000 2.657053 10.739265 5.992812 6.933521 4.557849 8.356429 3.912838 9.414152 2.729419 11.872206 2.187580 13.192294 1.103767 3.510627 13.267093 14.404917 6.104815 6.567276 6.666069 7.095052 4.802866 4.126507 8.772994 8.450916 4.780245 4.025479 9.253138 9.496024 2.953053 3.800219 11.720583 12.093790 2.549002 13.367631 2.973210 11.011546 1.789351 1.799129 0.000000 4.212499 12.826935 7.771601 9.138510 6.604827 10.340361 5.216012 11.688201 2.799906 14.155570 2.196136 15.307493 2.842823 1.107515 15.341724 16.668344 7.747418 7.879384 9.241391 9.354150 6.907341 6.728463 10.414917 10.341104 5.403961 5.141267 11.797188 11.830537 2.671198 2.963921 14.230267 14.415192 3.095900 15.248010 4.675452 12.838982 2.608704 3.276971 3.817847 0.000000 4.687805 13.572947 8.526851 9.755012 7.178047 11.090108 5.978910 12.328944 3.512836 14.824341 2.199265 16.077578 2.784046 1.105617 16.232899 17.359375 8.689162 8.671559 9.810163 9.797093 7.241697 7.236921 11.196174 11.232787 6.222988 6.165997 12.406928 12.330752 3.851409 3.711466 14.865444 14.975271 2.533141 16.054471 4.803591 13.620675 3.061898 2.639047 3.822263 1.786037 0.000000 4.128177 12.743387 7.710936 9.038228 6.512084 10.266795 5.179137 11.583055 2.807873 14.049508 2.207697 15.235542 3.525102 1.106565 15.442187 16.550478 7.915287 7.647743 9.286023 9.061077 6.551785 6.836132 10.213463 10.440119 5.122067 5.448122 11.809732 11.574776 3.271061 2.467467 14.214861 14.181940 2.507324 15.102324 4.241682 12.669448 3.814181 3.849901 4.368534 1.789467 1.789808 0.000000 11.847724 3.560217 8.121288 6.975550 9.424543 5.691655 10.618931 4.672435 13.070756 2.873976 14.297747 2.192461 14.248655 15.594700 1.107709 2.772131 7.924562 8.418778 6.881991 7.443033 9.769700 9.371055 6.112824 5.389851 10.814616 10.498449 4.477110 5.373184 12.956150 13.382342 2.611409 3.818638 14.421729 3.093299 12.062624 4.136821 14.358582 15.137537 13.340241 15.622906 16.476197 15.794319 0.000000 12.491914 4.003553 8.654648 7.666420 10.088122 6.206761 11.159092 5.394762 13.627679 3.518373 14.957430 2.203249 15.054709 16.163989 1.106036 2.857625 8.432301 8.742050 7.802668 8.133094 10.442439 10.206037 6.331518 5.878574 11.189012 11.023444 5.533045 6.078460 13.490641 13.811146 3.791537 4.364925 15.107870 2.483940 12.729724 4.150447 15.136733 16.001918 14.218726 16.156268 17.108220 16.266612 1.788909 0.000000 10.741602 2.658054 6.936290 5.994010 8.358323 4.559969 9.417312 3.913056 11.875337 2.729117 13.194569 2.187586 13.267436 14.407936 1.103770 3.510590 6.669261 7.099233 6.104431 6.568196 8.774579 8.451448 4.806748 4.128826 9.500248 9.256719 4.023842 4.780305 11.723872 12.097974 2.951437 3.800147 13.370270 2.549256 11.013914 2.976136 13.339541 14.218956 12.435761 14.392927 15.344862 14.542953 1.789405 1.799124 0.000000 12.826422 4.212541 9.138822 7.771291 10.339974 6.605065 11.688471 5.215671 14.155610 2.799582 15.306602 2.196080 15.339070 16.668157 2.842913 1.107512 9.243098 9.354087 7.747704 7.877592 10.413378 10.340781 6.906983 6.730070 11.830751 11.798611 5.141963 5.401921 14.230826 14.415844 2.671624 2.962466 15.247322 3.095888 12.838096 4.675246 15.619432 16.153493 14.389863 16.854834 17.503632 16.798371 2.608465 3.277640 3.817684 0.000000 13.572806 4.687825 9.755304 8.526717 11.089958 7.178185 12.329392 5.978816 14.824849 3.512816 16.077283 2.199271 16.230855 17.359934 2.783910 1.105614 9.811217 9.797337 8.689238 8.670723 11.195390 11.232443 7.241630 7.237626 12.331345 12.408129 6.166399 6.222151 14.866353 14.976486 3.851691 3.711104 16.054344 2.533364 13.620382 4.803679 16.473371 17.106090 15.342346 17.504437 18.257157 17.408480 3.061123 2.639344 3.822281 1.786057 0.000000 12.741823 4.127748 9.037182 7.710115 10.265527 6.511250 11.581924 5.178889 14.048401 2.808024 15.233712 2.207693 15.438648 16.549469 3.525096 1.106565 9.285768 9.059300 7.915475 7.646150 10.211539 10.439206 6.549885 6.835933 11.573345 11.809369 5.449327 5.120982 14.214120 14.181377 3.272203 2.467170 15.100717 2.507242 12.667777 4.240481 15.789997 16.263076 14.538900 16.797558 17.406927 16.564789 3.813959 3.850098 4.368523 1.789467 1.789803 0.000000 2.7168565 0.0745301 0.0743347 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= 202 203 204 204 205 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 12880 NPrTT= 62560 LenC2= 9331 LenP2D= 28827. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.84D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 202 202 203 204 204 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -660.731046978919 -660.889898419944 -0.158851441025 -661.223437742589 -0.333539322645 -661.223978271842 -0.000540529253 -661.227967634156 -0.003989362313 -661.227999916217 -0.000032282061 -661.228004609602 -0.000004693386 -661.228151873009 -0.000147263406 -661.228152041477 -0.000000168468 -661.228152039263 0.000000002214 -661.228152053641 -0.000000014379 -661.228152053802 -0.000000000161 -661.228152053830 -0.000000000028 -661.228152053823 0.000000000007 -661.228152054 14 6.585168619564e+02 -3.644663037716e+03 1.269893826084e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399662. IVT= 171862 IEndB= 171862 NGot= 939524096 MDV= 621819635 LenX= 621819635 LenY= 621769018 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.22400874e-03 1.66687833e-03 -8.59050157e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001963391 -0.001238197 0.013836510 0.000911134 0.000873269 0.014010706 0.002627597 -0.008278631 -0.000608558 0.003936419 0.003527003 -0.001083811 0.001998037 0.009191064 0.001681247 -0.004942384 -0.002569162 0.001279526 0.008386580 -0.013157579 0.002174991 -0.011157184 0.011702926 0.002406711 -0.015574204 -0.003481023 -0.004018124 0.015678964 0.003234777 -0.004019554 0.001018221 -0.000254352 0.010332072 -0.000873497 0.000153376 0.010433464 -0.001715446 -0.008969577 0.000317385 0.002796736 0.002819388 -0.005214912 0.001593588 0.008983039 0.000334442 -0.002914110 -0.002673583 -0.005221239 -0.000045038 0.005397261 0.005906801 0.000347324 0.005647324 -0.006052818 -0.001005585 -0.005474802 0.005957498 -0.000833108 -0.005780704 -0.006233980 -0.000181941 -0.005488406 -0.006221870 -0.002469983 -0.003365245 0.004545196 0.000845914 0.005934791 -0.006232657 0.002973824 0.003579244 0.004746362 0.004229542 0.012050312 -0.010224562 -0.002222719 0.003747499 0.005151812 0.002725711 -0.004017631 0.005167880 -0.004093738 -0.012092662 -0.010409576 0.001668853 0.002982861 0.005806252 -0.003682358 0.012331146 -0.011121023 -0.001580953 -0.003009607 0.005734127 0.003629326 -0.012241099 -0.011226822 0.001366898 -0.005586568 -0.007033115 -0.001423254 0.005669679 -0.007025582 0.000295839 -0.008958995 -0.005999752 -0.000514039 0.008954595 -0.005874487 0.001084603 0.004946313 0.005039588 -0.007319218 -0.003090637 0.001230919 0.006366734 -0.001238762 0.000690822 -0.000288960 0.004607185 0.005772935 -0.005294377 -0.003465484 0.000742619 -0.001622780 0.005318567 -0.006422081 -0.001025418 -0.004989274 0.005002871 0.007334484 0.003098735 0.001187683 -0.006308179 0.001201136 0.000769465 0.000362066 -0.004706056 0.005773730 0.005287248 0.003472536 0.000720633 0.001586218 -0.005295994 -0.006509724 0.015678964 0.005894451 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -661.240940350449 -661.240959924803 -0.000019574354 -661.240959754925 0.000000169878 -661.240960052174 -0.000000297249 -661.240960054595 -0.000000002421 -661.240960055427 -0.000000000832 -661.240960055436 -0.000000000009 -661.240960055 7 6.575139585336e+02 -3.614322424885e+03 1.255353536677e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399662. IVT= 171862 IEndB= 171862 NGot= 939524096 MDV= 621819635 LenX= 621819635 LenY= 621769018 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= 25200 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 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 -13.969507 -13.969502 -9.909700 -9.909695 -9.907340 -9.907332 -9.895332 -9.895323 -9.886905 -9.886823 -9.885253 -9.885240 -9.876765 -9.876760 -9.866196 -9.866190 -0.812283 -0.812097 -0.724373 -0.713345 -0.704859 -0.672833 -0.626447 -0.602342 -0.602047 -0.590462 -0.568139 -0.543915 -0.522605 -0.513737 -0.495698 -0.493201 -0.429817 -0.420324 -0.409654 -0.407870 -0.405230 -0.395925 -0.390403 -0.388587 -0.371415 -0.366241 -0.352477 -0.351995 -0.342962 -0.330024 -0.328137 -0.327545 -0.324479 -0.318970 -0.315190 -0.306764 -0.298440 -0.292266 -0.283504 -0.281638 -0.279707 -0.277091 -0.276228 -0.271887 -0.271517 -0.270306 -0.258197 -0.159092 -0.158976 0.071193 0.073790 0.087459 0.089738 0.094137 0.096898 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2.881243 2.724650 2.719362 2.588275 2.838029 2.573559 2.758324 2.568389 2.573854 2.672777 2.592687 2.575039 2.594175 2.598444 2.634721 2.596774 2.571421 2.659086 2.575299 2.594749 2.843718 2.688312 2.706179 2.606434 2.691575 2.705407 2.777153 2.796077 2.769332 3.067075 3.585450 3.386652 57.410908 57.410613 57.415807 57.411623 57.402136 57.399980 57.402121 57.396804 57.397517 57.394236 57.376720 57.374343 57.378585 57.370639 80.073032 80.072812 6.575139585336D+02 PT2114.400S 2017-09-14T13:56:39.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.250641 -0.249437 -0.384512 -0.379246 -0.400125 -0.402615 -0.400006 -0.397431 -0.379522 -0.379899 -0.071839 -0.071887 -0.692197 -0.708521 -0.692164 -0.708372 0.199400 0.193052 0.198135 0.189739 0.184352 0.220947 0.180770 0.220072 0.183058 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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 -13.96951 -13.96950 -9.90970 -9.90970 -9.90734 -9.90733 -9.89533 -9.89532 -9.88690 -9.88682 -9.88525 -9.88524 -9.87677 -9.87676 -9.86620 -9.86619 -0.81228 -0.81210 -0.72437 -0.71334 -0.70486 -0.67283 -0.62645 -0.60234 -0.60205 -0.59046 -0.56814 -0.54391 -0.52261 -0.51374 -0.49570 -0.49320 -0.42982 -0.42032 -0.40965 -0.40787 -0.40523 -0.39592 -0.39040 -0.38859 -0.37141 -0.36624 -0.35248 -0.35200 -0.34296 -0.33002 -0.32814 -0.32755 -0.32448 -0.31897 -0.31519 -0.30676 -0.29844 -0.29227 -0.28350 -0.28164 -0.27971 -0.27709 -0.27623 -0.27189 -0.27152 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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 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|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 1.15937 0.83098 0.83367 0.76746 0.89600 0.99268 1.15276 0.08477 0.22587 0.34234 1.15937 0.83098 0.83369 0.76749 0.89600 0.99089 1.15450 0.08480 0.22353 0.34463 1.17430 0.81423 0.72333 0.61808 0.85771 0.87843 0.91655 0.04951 0.14017 0.19439 1.17430 0.81423 0.72334 0.61807 0.85771 0.87843 0.91655 0.04947 0.14022 0.19428 1.17430 0.81419 0.72372 0.62038 0.85776 0.87820 0.92042 0.06744 0.14634 0.19240 1.17430 0.81419 0.72371 0.62042 0.85778 0.87812 0.92050 0.06750 0.14621 0.19255 1.17435 0.81424 0.73110 0.61831 0.81471 0.87260 0.93467 0.02816 0.12760 0.25560 1.17435 0.81424 0.73111 0.61830 0.81466 0.87269 0.93461 0.02816 0.12767 0.25549 1.17437 0.81423 0.73195 0.62377 0.81706 0.86870 0.93248 0.02491 0.12379 0.24420 1.17437 0.81423 0.73195 0.62382 0.81713 0.86873 0.93239 0.02491 0.12397 0.24405 1.17436 0.81415 0.72620 0.54108 0.85066 0.87045 0.87949 0.03062 0.08635 0.08196 1.17436 0.81415 0.72621 0.54105 0.85065 0.87080 0.87913 0.03057 0.08749 0.08079 1.17427 0.81434 0.72563 0.68521 0.92924 0.90508 0.86674 0.23447 0.21113 0.14678 1.17427 0.81432 0.72510 0.69364 0.88395 0.90067 0.91388 0.17225 0.19957 0.22652 1.17427 0.81434 0.72563 0.68524 0.92921 0.90542 0.86641 0.23454 0.21168 0.14625 1.17427 0.81432 0.72510 0.69365 0.88401 0.90070 0.91380 0.17236 0.19965 0.22638 0.51336 0.29472 0.51357 0.29999 0.51337 0.29471 0.51356 0.30002 0.51339 0.30851 0.51216 0.27101 0.51339 0.30852 0.51215 0.27101 0.51294 0.31314 0.51618 0.27529 0.51619 0.27526 0.51294 0.31319 0.51517 0.28709 0.51366 0.30524 0.51517 0.28708 0.51367 0.30521 0.51627 0.30057 0.51626 0.30054 0.50712 0.26088 0.50712 0.26088 0.51026 0.29391 0.51190 0.28427 0.50790 0.24444 0.50991 0.28512 0.51093 0.27407 0.51146 0.27865 0.51026 0.29392 0.51190 0.28423 0.50790 0.24442 0.50991 0.28512 0.51093 0.27406 0.51146 0.27864 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.285880 -0.285850 -0.366714 -0.366607 -0.395163 -0.395282 -0.371348 -0.371281 -0.355466 -0.355553 -0.055311 -0.055204 -0.692884 -0.704164 -0.692987 -0.704231 0.191916 0.186442 0.191924 0.186419 0.178098 0.216834 0.178093 0.216840 0.173915 0.208529 0.208555 0.173867 0.197740 0.181094 0.197744 0.181127 0.183165 0.183192 0.232000 0.232001 0.195836 0.203832 0.247657 0.204966 0.215002 0.209886 0.195827 0.203870 0.247679 0.204967 0.215010 0.209895 0.00000 -8.10554107e-04 2.65943488e-03 -7.56210519e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0021 0.0068 -1.9221 1.9221 -107.8765 -105.2685 -103.9902 -2.9390 -0.0118 -0.0041 -2.1648 0.4432 1.7215 -2.9390 -0.0118 -0.0041 -0.1436 -0.0659 -5.9257 0.1246 0.1183 -43.8437 -0.1434 -0.0001 -1.1514 -19.1779 -19162.3559 -462.5827 -395.7762 91.0157 2.6949 47.1322 -0.1554 2.1967 0.0695 -3239.6085 -3242.9563 -133.1870 -0.0426 1.0274 -7.1337 0 -661.2409601 6.663E-9 5.463E-6 -1.6094504,0.3295393,1.2799111,-2.185072,-0.0087567,-0.0030705 C01 [X(C14H32N2)] -0.0008106 0.0026594 -0.7562105 @ -0.000007680 -0.000014357 0.000000816 0.000007237 0.000019897 0.000008908 -0.000002460 -0.000007040 0.000001430 -0.000002712 0.000003341 0.000002532 -0.000001442 0.000009521 -0.000000511 0.000007737 -0.000003977 -0.000000515 0.000021375 0.000012640 -0.000007930 -0.000017258 -0.000013583 -0.000003011 -0.000014230 0.000011450 0.000000033 0.000014307 -0.000011439 -0.000007754 0.000010043 -0.000000126 -0.000000495 -0.000012967 -0.000002504 -0.000000333 -0.000007191 -0.000002074 0.000007007 0.000000485 0.000000057 -0.000003883 0.000005660 0.000001305 -0.000001382 0.000003190 0.000000729 -0.000000743 -0.000001377 0.000001179 -0.000001440 0.000001212 -0.000000206 0.000000320 0.000002531 -0.000000613 -0.000000504 -0.000000508 0.000000190 0.000000539 -0.000001016 -0.000002419 0.000000096 0.000003043 -0.000003075 -0.000001347 -0.000000344 -0.000000184 -0.000000007 -0.000003457 0.000002785 -0.000002286 -0.000005435 -0.000003709 0.000003936 -0.000000188 -0.000005358 0.000000814 -0.000000814 0.000005215 0.000000956 0.000004596 0.000003621 0.000002975 -0.000002334 -0.000002718 -0.000001901 0.000004749 -0.000006381 0.000001483 -0.000001046 0.000005563 -0.000001934 -0.000004428 0.000001471 0.000001280 -0.000006263 -0.000001507 -0.000001762 0.000004855 0.000001384 0.000000350 0.000004163 -0.000006754 -0.000001502 -0.000000265 0.000003338 -0.000001124 -0.000001194 -0.000006332 -0.000000042 0.000001418 -0.000002663 0.000004090 0.000000284 -0.000001118 0.000000137 0.000001162 -0.000007396 0.000000268 0.000001015 -0.000005419 -0.000000109 -0.000000371 -0.000004795 -0.000001109 0.000001393 0.000006405 -0.000000543 -0.000004101 0.000003771 0.000003233 -0.000002114 0.000005797 -0.000000791 0.000000721 0.000006016 0.000000721 0.000000867 0.000005030 0.000000353 -0.000000846 0.000005038 0.000000679 196.16319999999996 AuxInfo=1/0/N:13,14,15,16,3,4,5,6,7,8,9,10,11,12,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:48NNCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s2s6;s1;s2;s9;s10;s11;s11;s12;s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s1;s2;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000177722 EM64L-G09RevD.01 14-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C14H32N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 196.16319999999996 0 1 AuxInfo=1/0/N:13,14,15,16,3,4,5,6,7,8,9,10,11,12,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:48NNCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s2s6;s1;s2;s9;s10;s11;s11;s12;s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s1;s2;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26113.inp" -scrdir="/scratch/" chk=000177722-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 000177722 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000023 0.000006 0.004110 0.001368 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.435417e-08 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1040.2139568115 224 512 224 65 65 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 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.16319999999996 AuxInfo=1/0/N:13,14,15,16,3,4,5,6,7,8,9,10,11,12,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:48NNCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s2s6;s1;s2;s9;s10;s11;s11;s12;s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s1;s2;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.891201 0.000000 3.876338 5.069152 0.000000 5.068884 3.876333 1.545284 0.000000 2.491207 6.415473 1.544844 2.577721 0.000000 6.415482 2.491325 2.577871 1.544830 3.959183 0.000000 1.478969 7.643651 2.574529 3.955907 1.541167 5.152396 0.000000 7.643245 1.478991 3.955919 2.574392 5.152110 1.541167 6.493528 0.000000 1.479233 10.138261 5.069965 6.397829 3.847408 7.647231 2.497106 8.960372 0.000000 10.137791 1.479249 6.397873 5.069731 7.646867 3.847420 8.960428 2.496993 11.440326 0.000000 2.506166 11.395822 6.368861 7.565994 4.990599 8.918769 3.858810 10.139331 1.549316 12.635589 0.000000 11.395957 2.506272 7.566483 6.368894 8.918852 4.990890 10.139997 3.858797 12.636320 1.549322 13.899717 0.000000 3.054627 11.589172 6.699588 7.769046 5.288326 9.159501 4.380912 10.295233 2.552568 12.771803 1.545418 14.062836 0.000000 3.855901 12.673500 7.608186 8.903400 6.332211 10.183665 5.038141 11.474011 2.543120 13.961221 1.545951 15.174162 2.555101 0.000000 11.591095 3.055576 7.771393 6.700673 9.161095 5.290125 10.297918 4.381296 12.774462 2.552534 14.064661 1.545439 14.130344 15.313445 0.000000 12.672943 3.855826 8.903385 7.607862 10.183207 6.332150 11.474041 5.037966 13.961227 2.543082 15.173367 1.545943 15.310891 16.486620 2.555097 0.000000 4.176715 5.187593 1.109926 2.179283 2.180494 2.802851 2.809726 4.243988 5.214036 6.568105 6.568159 7.613023 6.782311 7.740082 7.597078 9.023716 0.000000 4.170701 5.185107 1.110339 2.179489 2.182704 2.806835 2.802823 4.240674 5.204423 6.561709 6.590707 7.634751 7.151879 7.701670 7.931860 8.991839 1.776371 0.000000 5.187077 4.176620 2.179242 1.109925 2.802588 2.180453 4.243686 2.809688 6.567419 5.214089 7.612040 6.568110 7.594052 9.022840 6.782490 7.740240 2.534896 3.094534 0.000000 5.184647 4.170541 2.179455 1.110343 2.806571 2.182673 4.240615 2.802425 6.561765 5.203544 7.634062 6.590324 7.928663 8.992132 7.152379 7.700464 3.094542 2.532928 1.776354 0.000000 2.725599 6.592206 2.178506 2.801321 1.111571 4.244568 2.177051 5.263727 4.121740 7.730138 5.099541 9.072863 5.524419 6.463557 9.491295 10.246544 3.095375 2.537869 3.119950 2.571232 0.000000 2.710690 6.617994 2.188939 2.825516 1.107438 4.263455 2.165292 5.292290 4.107364 7.761520 5.044934 9.078873 5.012675 6.482609 9.236032 10.300338 2.540192 3.102893 2.595280 3.150954 1.778009 0.000000 6.592390 2.725873 2.801414 2.178542 4.244641 1.111571 5.264175 2.177052 7.730988 4.121484 9.073171 5.099958 9.490225 10.247735 5.527178 6.463002 3.120025 2.571474 3.095377 2.538044 4.437365 4.793746 0.000000 6.618377 2.710762 2.825922 2.188944 4.263715 1.107443 5.292873 2.165328 7.762060 4.107873 9.079185 5.045485 9.235368 10.300810 5.014990 6.483301 2.595861 3.151572 2.540008 3.102881 4.793911 4.466786 1.778031 0.000000 2.174652 7.691072 2.779473 4.225807 2.182781 5.241999 1.121681 6.646837 2.796132 9.051154 4.256052 10.159422 5.081158 5.215241 10.383918 11.514028 3.099052 2.542593 4.764954 4.424111 2.554279 3.091882 5.113880 5.438809 0.000000 2.103623 7.755426 2.829436 4.264902 2.176887 5.299634 1.108786 6.700017 2.737690 9.112922 4.133963 10.208883 4.451577 5.195858 10.200538 11.600010 2.610302 3.163864 4.447264 4.794019 3.092791 2.501674 5.478356 5.205893 1.786064 0.000000 7.754699 2.103648 4.264831 2.829099 5.299117 2.176883 6.699747 1.108787 9.112297 2.738205 10.207695 4.134055 10.197231 11.599159 4.451030 5.196536 4.447640 4.794005 2.610018 3.163079 5.477628 5.205050 3.092795 2.501831 7.026963 6.838068 0.000000 7.690398 2.174613 4.225654 2.779416 5.241569 2.182752 6.646615 1.121686 9.050963 2.795268 10.158453 4.255628 10.380519 11.513998 5.080969 5.214081 4.765082 4.423828 3.099328 2.542218 5.113266 5.438164 2.554102 3.091895 6.756834 7.027006 1.786076 0.000000 2.104437 10.199032 5.178743 6.576788 4.130450 7.722982 2.704442 9.092912 1.109621 11.540371 2.178963 12.667455 2.736676 2.859612 12.673117 14.043439 5.083208 5.368762 6.695975 6.916753 4.659707 4.299853 7.844758 7.678480 3.072583 2.473561 9.204642 9.316650 0.000000 2.172539 10.318009 5.303186 6.690309 4.240781 7.846121 2.826264 9.205907 1.121161 11.652381 2.188372 12.800865 3.510004 2.665373 12.998953 14.139582 5.512164 5.199375 7.030596 6.789747 4.404723 4.744769 7.770082 8.008542 2.662255 3.178322 9.485351 9.255438 1.787680 0.000000 10.198515 2.104476 6.577078 5.178447 7.722611 4.130707 9.093086 2.704052 11.540233 1.109615 12.666511 2.178909 12.670192 14.043047 2.735907 2.860178 6.697315 6.916919 5.083213 5.367310 7.843597 7.677938 4.659682 4.301134 9.316951 9.205602 2.473874 3.070861 11.616099 11.855075 0.000000 10.316792 2.172486 6.689639 5.302674 7.845186 4.240303 9.205147 2.826291 11.651621 1.121153 12.799349 2.188369 12.995398 14.138922 3.509867 2.664757 7.030565 6.788574 5.512449 5.198197 7.768649 8.007741 4.403454 4.744780 9.254596 9.485172 3.179543 2.661494 11.854470 11.824258 1.787678 0.000000 2.676292 11.404200 6.474500 7.549637 5.025396 8.962061 4.100772 10.097416 2.161211 12.586131 1.112876 13.905001 2.167602 2.165863 14.185997 15.116554 6.850968 6.663234 7.621399 7.456065 4.889693 5.120280 9.094937 9.253687 4.440739 4.630944 10.189102 9.994076 3.076776 2.569971 12.629506 12.653594 0.000000 11.403846 2.675792 7.549292 6.474090 8.961627 5.024862 10.097366 4.100556 12.586389 2.161231 13.904667 1.112872 14.183868 15.117123 2.167643 2.165907 7.620963 7.456014 6.850405 6.663104 9.094574 9.252815 4.889401 5.119234 9.994376 10.189212 4.630698 4.440978 12.629852 12.654675 3.076676 2.570588 13.908010 0.000000 1.031236 8.977904 4.121963 5.135848 2.665181 6.551480 2.083461 7.673538 2.082790 10.158251 2.713471 11.476007 3.392070 4.088486 11.801148 12.684483 4.656974 4.349587 5.293778 5.028476 2.458321 2.950070 6.693081 6.916289 2.552605 2.974376 7.817421 7.569823 2.976871 2.521425 10.236653 10.225705 2.440323 11.477798 0.000000 8.977694 1.031240 5.135617 4.121701 6.551194 2.664751 7.673610 2.083428 10.158652 2.082763 11.475839 2.713952 11.799301 12.685202 3.394143 4.088195 5.293472 5.028482 4.656623 4.349601 6.692839 6.915640 2.458094 2.949194 7.570179 7.817680 2.974314 2.552935 10.237190 10.226857 2.976887 2.520982 11.477905 2.440245 9.052135 0.000000 3.558527 11.844745 6.973528 8.117660 5.688698 9.421895 4.671409 10.615011 2.873771 13.067054 2.192474 14.294986 1.107701 2.772491 14.247686 15.591320 6.880718 7.442261 7.919657 8.414515 6.109238 5.385577 9.768040 9.369226 5.373494 4.476787 10.493527 10.810105 2.611817 3.819049 12.952035 13.377829 3.093310 14.418694 4.134401 12.059953 0.000000 4.003018 12.490103 7.665623 8.652634 6.205405 10.086744 5.394609 11.156596 3.518395 13.625070 2.203183 14.955597 1.106033 2.857270 15.054608 16.161380 7.802841 8.132639 8.429805 8.739065 6.329091 5.876998 10.441442 10.205649 6.078597 5.533796 11.020423 11.185731 3.792058 4.364927 13.487752 13.807638 2.484032 15.105793 4.148794 12.727956 1.788931 0.000000 2.657053 10.739265 5.992811 6.933521 4.557849 8.356428 3.912838 9.414151 2.729420 11.872205 2.187580 13.192294 1.103768 3.510628 13.267093 14.404917 6.104815 6.567277 6.666069 7.095051 4.802867 4.126506 8.772994 8.450916 4.780245 4.025479 9.253138 9.496024 2.953054 3.800219 11.720583 12.093790 2.549002 13.367631 2.973210 11.011545 1.789352 1.799130 0.000000 4.212500 12.826936 7.771601 9.138510 6.604828 10.340360 5.216012 11.688202 2.799906 14.155570 2.196137 15.307493 2.842822 1.107515 15.341724 16.668344 7.747418 7.879384 9.241392 9.354150 6.907342 6.728463 10.414917 10.341105 5.403961 5.141267 11.797188 11.830537 2.671198 2.963921 14.230267 14.415193 3.095899 15.248010 4.675452 12.838982 2.608704 3.276971 3.817848 0.000000 4.687805 13.572947 8.526850 9.755012 7.178047 11.090108 5.978910 12.328944 3.512836 14.824341 2.199265 16.077578 2.784045 1.105617 16.232899 17.359375 8.689162 8.671559 9.810163 9.797093 7.241697 7.236921 11.196174 11.232787 6.222988 6.165996 12.406927 12.330752 3.851409 3.711466 14.865444 14.975271 2.533141 16.054471 4.803590 13.620674 3.061898 2.639046 3.822264 1.786038 0.000000 4.128177 12.743386 7.710935 9.038228 6.512084 10.266794 5.179137 11.583054 2.807873 14.049508 2.207697 15.235541 3.525101 1.106565 15.442186 16.550478 7.915286 7.647743 9.286023 9.061077 6.551785 6.836132 10.213463 10.440119 5.122067 5.448122 11.809732 11.574776 3.271060 2.467466 14.214861 14.181940 2.507323 15.102324 4.241682 12.669448 3.814181 3.849901 4.368535 1.789468 1.789808 0.000000 11.847724 3.560217 8.121288 6.975549 9.424543 5.691655 10.618931 4.672435 13.070756 2.873976 14.297747 2.192461 14.248655 15.594700 1.107709 2.772130 7.924562 8.418778 6.881991 7.443033 9.769700 9.371055 6.112823 5.389851 10.814616 10.498449 4.477110 5.373183 12.956150 13.382342 2.611409 3.818638 14.421730 3.093299 12.062625 4.136822 14.358582 15.137537 13.340240 15.622907 16.476197 15.794319 0.000000 12.491913 4.003552 8.654649 7.666420 10.088121 6.206761 11.159092 5.394762 13.627679 3.518373 14.957430 2.203249 15.054709 16.163989 1.106035 2.857625 8.432301 8.742050 7.802667 8.133094 10.442439 10.206036 6.331518 5.878574 11.189012 11.023444 5.533045 6.078460 13.490640 13.811146 3.791537 4.364925 15.107870 2.483940 12.729724 4.150447 15.136733 16.001919 14.218726 16.156268 17.108220 16.266612 1.788909 0.000000 10.741602 2.658054 6.936291 5.994010 8.358323 4.559969 9.417312 3.913056 11.875337 2.729117 13.194569 2.187586 13.267437 14.407937 1.103770 3.510590 6.669261 7.099233 6.104431 6.568196 8.774579 8.451448 4.806748 4.128826 9.500248 9.256720 4.023842 4.780305 11.723872 12.097974 2.951437 3.800147 13.370271 2.549255 11.013915 2.976137 13.339541 14.218957 12.435761 14.392927 15.344862 14.542953 1.789405 1.799123 0.000000 12.826422 4.212540 9.138822 7.771290 10.339974 6.605064 11.688471 5.215671 14.155609 2.799582 15.306602 2.196080 15.339070 16.668157 2.842914 1.107512 9.243097 9.354087 7.747703 7.877591 10.413378 10.340780 6.906982 6.730069 11.830751 11.798610 5.141962 5.401920 14.230825 14.415844 2.671623 2.962465 15.247322 3.095888 12.838096 4.675246 15.619431 16.153493 14.389862 16.854834 17.503631 16.798370 2.608464 3.277641 3.817684 0.000000 13.572806 4.687825 9.755305 8.526717 11.089958 7.178186 12.329392 5.978816 14.824849 3.512816 16.077283 2.199271 16.230855 17.359933 2.783911 1.105614 9.811217 9.797336 8.689238 8.670723 11.195390 11.232443 7.241630 7.237626 12.331345 12.408129 6.166399 6.222150 14.866352 14.976486 3.851691 3.711103 16.054344 2.533364 13.620382 4.803679 16.473371 17.106090 15.342346 17.504437 18.257156 17.408479 3.061124 2.639344 3.822281 1.786058 0.000000 12.741824 4.127748 9.037183 7.710115 10.265527 6.511250 11.581925 5.178890 14.048402 2.808024 15.233712 2.207692 15.438649 16.549469 3.525097 1.106564 9.285768 9.059300 7.915475 7.646150 10.211539 10.439206 6.549885 6.835933 11.573346 11.809370 5.449327 5.120982 14.214120 14.181378 3.272204 2.467170 15.100717 2.507242 12.667777 4.240481 15.789997 16.263077 14.538900 16.797559 17.406927 16.564789 3.813959 3.850098 4.368522 1.789466 1.789803 0.000000 C14H32N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.16319999999996 AuxInfo=1/0/N:13,14,15,16,3,4,5,6,7,8,9,10,11,12,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:48NNCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s2s6;s1;s2;s9;s10;s11;s11;s12;s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s1;s2;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.7168564 0.0745301 0.0743347 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= 12880 NPrTT= 62560 LenC2= 9331 LenP2D= 28827. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.84D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 202 202 203 204 204 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -660.778332064210 -660.923826060076 -0.145493995866 -661.236171713116 -0.312345653040 -661.236276798077 -0.000105084961 -661.240626889327 -0.004350091250 -661.240658988204 -0.000032098877 -661.240663872858 -0.000004884654 -661.240964059225 -0.000300186367 -661.240964205258 -0.000000146033 -661.240964204764 0.000000000494 -661.240964221077 -0.000000016314 -661.240964221355 -0.000000000277 -661.240964221375 -0.000000000021 -661.240964221398 -0.000000000023 -661.240964221 14 6.575139496137e+02 -3.614322391385e+03 1.255353520738e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400046. IVT= 172246 IEndB= 172246 NGot= 939524096 MDV= 621819251 LenX= 621819251 LenY= 621768634 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= 25200 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523388 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323241742. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 1.44D+02 3.03D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 6.59D+00 4.40D-01. 144 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 1.48D-02 1.06D-02. 143 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 2.01D-06 1.24D-04. 47 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 4.12D-11 4.98D-07. 3 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 1.67D-15 3.80D-09. InvSVY: IOpt=1 It= 1 EMax= 3.09D-15 Solved reduced A of dimension 625 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 225.237 -1.014 147.746 0.009 -0.010 142.017 261.076 0.527 247.602 0.006 -0.017 240.757 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2400.600S 2017-09-14T14:06:49.000+02:00 -13.96951 -13.96950 -9.90970 -9.90970 -9.90734 -9.90733 -9.89533 -9.89532 -9.88690 -9.88682 -9.88525 -9.88524 -9.87677 -9.87676 -9.86620 -9.86619 -0.81228 -0.81210 -0.72437 -0.71334 -0.70486 -0.67283 -0.62645 -0.60234 -0.60205 -0.59046 -0.56814 -0.54391 -0.52261 -0.51374 -0.49570 -0.49320 -0.42982 -0.42032 -0.40965 -0.40787 -0.40523 -0.39593 -0.39040 -0.38859 -0.37141 -0.36624 -0.35248 -0.35200 -0.34296 -0.33002 -0.32814 -0.32755 -0.32448 -0.31897 -0.31519 -0.30676 -0.29844 -0.29227 -0.28350 -0.28164 -0.27971 -0.27709 -0.27623 -0.27189 -0.27152 -0.27031 -0.25820 -0.15909 -0.15898 0.07119 0.07379 0.08746 0.08974 0.09414 0.09690 0.10372 0.10728 0.12042 0.12315 0.12499 0.12695 0.13266 0.14074 0.14123 0.14481 0.14942 0.15498 0.15718 0.16748 0.16760 0.16871 0.16948 0.17275 0.17967 0.18018 0.18711 0.18797 0.19085 0.19239 0.19625 0.19674 0.20258 0.20577 0.21462 0.21487 0.21758 0.21840 0.22766 0.23002 0.23375 0.23941 0.24215 0.25023 0.25197 0.25645 0.26802 0.27660 0.29141 0.29146 0.29207 0.30537 0.30566 0.30870 0.31018 0.31599 0.32409 0.32457 0.33362 0.33439 0.33882 0.34299 0.35487 0.35725 0.36214 0.37451 0.38409 0.38594 0.39756 0.40015 0.41167 0.41683 0.43199 0.43873 0.44370 0.46378 0.47251 0.48714 0.49714 0.50554 0.50837 0.51576 0.51758 0.53300 0.54254 0.54307 0.56823 0.62149 0.63548 0.69547 0.73369 0.78424 0.79425 0.81252 0.81579 0.85068 0.85532 0.87445 0.89703 0.91834 0.93909 0.96121 0.96157 0.96771 0.98072 0.98265 0.98963 1.00926 1.01547 1.02285 1.02964 1.03218 1.03673 1.04392 1.05705 1.06208 1.07169 1.07294 1.09627 1.10088 1.12024 1.12918 1.13351 1.13914 1.14974 1.16154 1.16406 1.16982 1.17219 1.18514 1.19309 1.21395 1.23995 1.25268 1.26055 1.26610 1.30198 1.33579 1.34123 1.36840 1.47708 1.58438 1.60831 22.48553 22.51040 22.53228 22.57097 22.60387 22.62260 22.63193 22.64326 22.64478 22.65642 22.67689 22.67932 22.68379 22.68958 31.53132 31.53255 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.285878 -0.285849 -0.366715 -0.366607 -0.395162 -0.395282 -0.371347 -0.371281 -0.355470 -0.355558 -0.055315 -0.055206 -0.692887 -0.704164 -0.692990 -0.704230 0.191917 0.186442 0.191925 0.186420 0.178097 0.216835 0.178093 0.216841 0.173915 0.208529 0.208555 0.173867 0.197742 0.181095 0.197746 0.181128 0.183167 0.183193 0.232000 0.232001 0.195837 0.203832 0.247658 0.204967 0.215002 0.209886 0.195828 0.203870 0.247680 0.204967 0.215010 0.209895 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 N N C C C C C C C C C C C C C C -0.053878 -0.053847 0.011644 0.011737 -0.000230 -0.000348 0.011097 0.011141 0.023368 0.023316 0.127852 0.127987 -0.045560 -0.074308 -0.045612 -0.074358 0.00000 6.21830007e-04 -1.95706369e-03 -7.56214551e-01 2.25237265e+02 -1.01403788e+00 1.47745813e+02 8.52633308e-03 -1.02643986e-02 1.42017039e+02 -0.0020 0.0012 0.0015 2.9171 4.5857 15.5423 21.6736 27.7707 29.2909 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.5557 25.9526 28.2589 37.0176 60.7129 69.6828 72.4843 106.2032 108.0437 120.4299 137.0366 142.6427 151.7310 164.3527 166.0806 200.3084 204.9896 206.7779 229.5564 239.6227 269.9182 291.1271 332.3815 350.8611 386.8315 401.2678 422.3696 458.5967 463.6844 519.3497 522.5983 688.8948 691.3012 729.3626 751.8102 799.2265 822.7384 823.0394 879.3434 908.6928 912.3647 918.8208 919.3719 939.9048 940.6697 964.7328 964.8585 976.0007 998.8037 1002.0812 1034.1980 1041.8060 1071.3665 1079.4672 1083.8293 1101.9907 1117.9102 1138.7851 1142.9086 1145.2285 1146.3487 1179.9252 1182.3031 1184.5493 1199.9136 1218.5416 1222.9525 1238.3304 1255.0236 1268.8726 1272.8406 1274.6888 1288.8706 1289.8088 1294.3296 1301.4384 1324.3653 1332.6408 1333.3765 1343.6851 1351.7066 1358.6025 1370.8073 1370.9518 1382.6497 1383.7174 1395.3425 1395.6640 1450.6315 1451.1521 1463.5901 1463.8182 1464.5485 1465.6896 1468.5428 1468.7049 1470.8363 1478.8412 1479.2361 1479.9461 1482.6544 1485.9842 1489.7170 1489.7840 1495.9788 1496.8930 2834.1909 2834.2900 2844.1870 2844.2824 2942.3671 2942.4025 2952.7794 2953.3102 2955.9276 2964.0520 2966.5214 2966.5579 2970.2104 2970.2583 2990.4359 2990.5072 2991.8510 2992.6440 2992.9071 3011.8452 3035.2528 3046.9602 3056.9605 3056.9867 3063.8152 3063.8329 3070.2075 3070.2114 3087.4570 3087.4854 3411.9613 3412.0440 3.7775 3.6816 2.3679 3.6140 3.6506 1.6903 3.2652 1.7086 3.0162 2.5374 2.9907 1.9698 3.1912 2.0301 2.3890 1.6816 1.0804 1.2358 1.1115 1.2711 3.1103 2.7452 2.6477 2.6153 2.5056 2.2889 2.1263 2.4962 3.0151 3.4342 2.9970 1.2801 1.2719 1.0679 1.0963 1.1590 2.6395 2.6479 1.2300 1.3172 1.2862 1.2504 1.2874 1.5746 1.5479 1.6537 1.6354 1.5148 2.2896 3.8058 2.6670 2.9852 2.4850 2.1589 2.2148 1.3883 1.5955 2.3865 2.2868 3.6139 3.6270 1.8727 1.7671 1.7693 1.9897 1.4393 1.3665 1.3169 1.2745 1.1999 1.2375 1.0544 1.1012 1.1766 1.1920 1.3373 1.3767 1.4321 1.4299 1.4186 1.4936 1.6534 1.2374 1.2347 1.3776 1.3781 1.2875 1.3013 1.2010 1.2029 1.0629 1.0581 1.0703 1.0652 1.0504 1.0503 1.0845 1.0664 1.0484 1.0717 1.0877 1.0907 1.0558 1.0558 1.0858 1.0886 1.0715 1.0715 1.0708 1.0708 1.0821 1.0821 1.0626 1.0595 1.0649 1.0625 1.0357 1.0357 1.0367 1.0367 1.0878 1.0881 1.0960 1.0843 1.0834 1.0993 1.1009 1.1029 1.0993 1.0993 1.0988 1.0988 1.0990 1.0990 1.0992 1.0992 1.0736 1.0736 0.0005 0.0015 0.0011 0.0029 0.0079 0.0048 0.0101 0.0114 0.0207 0.0217 0.0331 0.0236 0.0433 0.0323 0.0388 0.0398 0.0267 0.0311 0.0345 0.0430 0.1335 0.1371 0.1723 0.1897 0.2209 0.2171 0.2235 0.3093 0.3819 0.5457 0.4822 0.3579 0.3581 0.3347 0.3651 0.4362 1.0527 1.0568 0.5604 0.6408 0.6308 0.6220 0.6411 0.8196 0.8070 0.9068 0.8970 0.8502 1.3458 2.2516 1.6806 1.9090 1.6806 1.4822 1.5328 0.9933 1.1748 1.8234 1.7599 2.7926 2.8082 1.5361 1.4554 1.4627 1.6878 1.2592 1.2041 1.1898 1.1828 1.1382 1.1813 1.0094 1.0778 1.1533 1.1766 1.3345 1.4227 1.4985 1.4979 1.5091 1.6079 1.7981 1.3700 1.3673 1.5517 1.5547 1.4770 1.4935 1.4891 1.4925 1.3414 1.3359 1.3526 1.3482 1.3346 1.3348 1.3823 1.3741 1.3516 1.3830 1.4088 1.4190 1.3805 1.3807 1.4317 1.4372 5.0711 5.0715 5.1036 5.1039 5.5197 5.5198 5.4584 5.4448 5.4822 5.4996 5.3699 5.3700 5.3885 5.3888 5.7313 5.7335 5.7800 5.7213 5.7176 5.8755 5.9756 6.0326 6.0525 6.0526 6.0771 6.0772 6.1038 6.1038 6.1735 6.1736 7.3640 7.3644 0.0004 0.0387 0.0915 0.0668 0.2408 0.8351 0.0041 0.2987 1.5779 0.0943 0.1873 3.0466 0.0061 0.9193 3.6272 0.0046 0.4343 0.4619 0.6472 0.0070 0.4239 0.6398 1.0735 0.3096 2.5893 3.8643 1.4359 3.4639 0.1502 1.8196 0.8002 32.0958 145.2118 13.6807 0.9129 0.8510 0.7467 1.6713 1.9230 0.0939 1.7306 1.5537 12.6876 2.4325 1.2443 7.4648 1.2742 0.0479 0.2948 2.8816 5.6979 0.1735 9.5302 0.0217 0.0718 63.8013 0.4746 31.8443 0.1707 88.9422 0.0382 0.3012 0.7605 26.9733 0.4388 1.9028 6.1443 2.6641 0.1181 0.6168 0.1112 1.5917 0.1211 1.5253 9.7980 0.0757 2.8013 2.3669 3.2121 0.1085 7.3994 0.2121 30.6543 20.1162 0.2493 29.8957 6.4935 8.2025 64.0536 4.3716 6.0402 1.8314 4.4681 0.0120 0.0579 0.0542 0.0106 14.7444 17.8064 5.5712 0.7882 2.7797 16.9410 19.4586 0.1389 15.8081 94.4708 6.9984 208.8302 167.0596 20.3909 20.7189 2.8989 3.0656 3.0539 107.2117 43.5521 34.8333 43.1156 26.9986 11.1161 4.9341 0.0970 76.5471 80.2759 0.0593 0.9817 178.3897 16.0230 16.2889 58.2416 103.5876 95.2686 23.0141 43.3803 9.4452 2.5020 2.6326 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.05 0.00 0.00 0.05 0.00 0.00 0.16 0.00 0.00 0.16 0.00 0.00 0.14 0.00 0.00 0.14 0.00 0.00 0.10 0.00 0.00 0.10 0.00 0.00 -0.03 0.00 0.00 -0.03 0.01 0.00 -0.11 -0.01 0.00 -0.11 0.10 0.00 -0.11 -0.01 0.00 -0.19 -0.09 0.00 -0.11 0.01 0.00 -0.19 0.01 0.01 0.16 -0.01 -0.01 0.16 -0.01 -0.01 0.16 0.01 0.01 0.16 -0.02 0.01 0.14 0.02 0.00 0.14 0.02 -0.01 0.14 -0.02 0.00 0.14 -0.03 0.00 0.11 0.03 0.01 0.11 -0.03 -0.01 0.10 0.03 0.00 0.11 0.05 0.00 -0.02 -0.06 0.00 -0.03 -0.05 0.00 -0.02 0.06 0.00 -0.03 -0.05 0.01 -0.10 0.05 -0.01 -0.10 -0.04 0.01 0.05 0.04 -0.01 0.05 0.15 0.00 -0.12 0.10 0.00 -0.16 0.11 0.00 -0.04 0.04 0.00 -0.20 -0.01 0.00 -0.25 -0.08 0.01 -0.19 -0.15 0.00 -0.12 -0.10 0.00 -0.16 -0.11 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