Gaussian 09 GINC-KIMIK2066 CBGUSER 000021105 EM64L-G09RevD.01 26-Apr-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 170.14579999999995 0 1 AuxInfo=1/0/N:13,14,8,6,7,11,12,4,5,9,10,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/rA:39NCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s4;s5;s6s7;s1;s1;s9;s10;s11;s12s13;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11366.inp" -scrdir="/scratch/" chk=000021105.chk nprocshared=4 mem=3GB #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 000021105 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 14 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 3 9 10 3 4 5 15 16 17 6 18 19 7 20 21 8 22 23 8 24 25 26 27 11 28 29 12 30 31 13 32 33 14 34 35 14 36 37 38 39 1.4639 1.4668 1.4637 1.5276 1.5347 1.5346 1.0972 1.0982 1.0984 1.527 1.0976 1.0966 1.5269 1.0955 1.0979 1.5255 1.0959 1.097 1.5256 1.097 1.0959 1.0958 1.097 1.5318 1.0957 1.0985 1.5313 1.097 1.0981 1.5253 1.0977 1.0973 1.5256 1.0976 1.0982 1.5266 1.0961 1.0972 1.0974 1.0971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 9 3 3 3 4 4 5 1 1 1 2 2 16 2 2 2 6 6 18 2 2 2 7 7 20 4 4 4 8 8 22 5 5 5 8 8 24 6 6 6 7 7 26 1 1 1 11 11 28 1 1 1 12 12 30 9 9 9 13 13 32 10 10 10 14 14 34 11 11 11 14 14 36 12 12 12 13 13 38 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 9 10 10 4 5 15 5 15 15 2 16 17 16 17 17 6 18 19 18 19 19 7 20 21 20 21 21 8 22 23 22 23 23 8 24 25 24 25 25 7 26 27 26 27 27 11 28 29 28 29 29 12 30 31 30 31 31 13 32 33 32 33 33 14 34 35 34 35 35 14 36 37 36 37 37 13 38 39 38 39 39 109.845 111.3671 114.3107 110.679 110.6848 110.2313 110.8582 105.5954 108.6545 111.1858 110.9636 109.518 110.385 107.9565 106.6794 111.6606 109.9443 109.9815 109.0883 109.2224 106.8166 111.6703 111.5446 109.8279 107.9172 108.991 106.7279 111.6559 109.6288 109.4434 109.6376 109.4474 106.9099 111.6538 109.4207 109.6491 109.4682 109.5965 106.9359 111.573 109.6895 109.4214 109.6748 109.4208 106.9487 117.3045 108.9533 110.9076 104.9665 107.2304 106.8732 110.6029 112.3948 110.1577 111.8222 105.7547 105.7821 114.7416 107.6898 109.7248 108.5683 109.8755 105.8338 115.9018 108.3134 109.3902 107.8546 109.1194 105.7761 112.0728 111.233 108.0751 111.0131 107.5255 106.6539 115.2535 109.083 108.1357 109.4068 108.5249 106.0338 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 10 10 10 3 3 3 10 10 10 3 3 3 9 9 9 4 4 4 5 5 5 15 15 15 3 3 3 5 5 5 15 15 15 3 3 3 4 4 4 15 15 15 2 2 2 18 18 18 19 19 19 2 2 2 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 1 1 1 28 28 28 29 29 29 1 1 1 30 30 30 31 31 31 9 9 9 32 32 32 33 33 33 10 10 10 34 34 34 35 35 35 11 11 11 36 36 36 37 37 37 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 2 2 2 2 2 2 2 2 2 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 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 3 3 3 3 3 3 9 9 9 9 9 9 10 10 10 10 10 10 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 14 14 14 14 14 14 14 14 14 2 16 17 2 16 17 11 28 29 11 28 29 12 30 31 12 30 31 1 16 17 1 16 17 1 16 17 6 18 19 6 18 19 6 18 19 7 20 21 7 20 21 7 20 21 8 22 23 8 22 23 8 22 23 8 24 25 8 24 25 8 24 25 7 26 27 7 26 27 7 26 27 6 26 27 6 26 27 6 26 27 13 32 33 13 32 33 13 32 33 14 34 35 14 34 35 14 34 35 14 36 37 14 36 37 14 36 37 13 38 39 13 38 39 13 38 39 12 38 39 12 38 39 12 38 39 -61.4104 61.8575 179.3679 170.9148 -65.8173 51.6931 -168.6869 72.328 -45.0407 -42.6667 -161.6517 80.9795 -143.4295 90.8077 -26.8782 91.349 -34.4137 -152.0996 -178.9756 57.4258 -58.8247 -55.6558 -179.2544 64.495 64.5782 -59.0204 -175.271 177.8344 56.607 -60.7428 54.6149 -66.6125 176.0376 -62.8838 175.8888 58.5389 -177.8273 61.3233 -56.7958 -54.6111 -175.4605 66.4203 61.0014 -59.848 -177.9672 -54.7905 -176.4932 66.5454 66.9324 -54.7702 -171.7316 -176.652 61.6454 -55.316 54.7749 -66.5704 176.4382 177.7153 56.3699 -60.6214 -66.742 171.9126 54.9212 54.4647 176.2009 -66.7686 176.1622 -62.1015 54.929 -66.869 54.8672 171.8977 -54.4543 -176.199 66.7793 66.8636 -54.8812 -171.9028 -176.148 62.1073 -54.9144 -38.6453 -159.6428 85.6113 82.4432 -38.5544 -153.3003 -164.1367 74.8657 -39.8802 -73.7367 164.9476 50.107 52.3471 -68.9686 176.1908 167.0161 45.7004 -69.1402 85.0095 -39.9274 -156.6858 -154.4763 80.5867 -36.1716 -39.1673 -164.1042 79.1374 53.4871 -70.0127 175.0986 175.0478 51.548 -63.3407 -70.4973 166.0029 51.1142 -68.9306 54.3979 169.6683 56.1277 179.4562 -65.2735 172.4393 -64.2322 51.0381 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 9045 NPrTT= 44325 LenC2= 8456 LenP2D= 27987. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.63D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00395 0.00447 0.00548 0.00555 0.00583 0.00633 0.00671 0.00765 0.01145 0.01316 0.01902 0.01959 0.02207 0.02692 0.03599 0.03604 0.03673 0.03730 0.03920 0.04176 0.04352 0.04410 0.04539 0.04637 0.04728 0.04798 0.04847 0.04880 0.04919 0.05174 0.05514 0.05562 0.05618 0.05643 0.05847 0.06072 0.06281 0.06445 0.07178 0.07685 0.08111 0.08115 0.08151 0.08162 0.08186 0.08372 0.08401 0.08555 0.08760 0.08780 0.08825 0.08863 0.09453 0.09600 0.09843 0.12059 0.12109 0.12395 0.12625 0.12857 0.13078 0.14113 0.14861 0.16051 0.16383 0.17348 0.19258 0.20584 0.20881 0.21809 0.26113 0.27772 0.27827 0.28222 0.28309 0.28579 0.28882 0.29402 0.29516 0.29535 0.29666 0.29865 0.30736 0.33437 0.33779 0.33876 0.33880 0.33901 0.33921 0.33932 0.33946 0.33960 0.33966 0.33980 0.33997 0.34005 0.34012 0.34018 0.34030 0.34051 0.34085 0.34109 0.34120 0.34141 0.34149 0.34212 0.34298 0.34628 0.36138 0.37091 0.39082 RFO step: Lambda=-1.34771890D-06. 1 2 3 0.00249328 0.00000653 0.00000000 0.00000349 0.00000175 0.00000175 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 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 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 2.80195 2.80095 2.80956 2.92628 2.93021 2.92596 2.10107 2.12434 2.09393 2.92449 2.10016 2.09553 2.92201 2.09000 2.10059 2.92595 2.09318 2.09782 2.92518 2.09832 2.09324 2.09317 2.09783 2.92216 2.09407 2.12274 2.92626 2.10918 2.09098 2.93087 2.09396 2.09455 2.92065 2.09858 2.09238 2.92857 2.09391 2.09426 2.09954 2.09548 1.96005 1.99727 2.02630 1.92478 1.95978 1.90126 1.92386 1.86884 1.88243 1.99719 1.94745 1.87923 1.88552 1.88172 1.86746 1.94967 1.90063 1.92148 1.90420 1.92176 1.86390 1.94659 1.91262 1.89485 1.94314 1.90704 1.85682 1.94310 1.92214 1.90459 1.92490 1.90357 1.86362 1.94354 1.90698 1.92302 1.90362 1.92273 1.86200 1.93969 1.92421 1.90342 1.92736 1.90243 1.86493 2.00896 1.87669 1.93860 1.89040 1.88748 1.85513 1.95881 1.96199 1.87876 1.92240 1.88516 1.85137 2.01234 1.86246 1.92241 1.91886 1.89403 1.84665 2.01335 1.90016 1.86549 1.89376 1.91405 1.87217 1.96882 1.91541 1.90083 1.92027 1.88883 1.86659 2.00987 1.90593 1.89405 1.88574 1.90780 1.85429 -1.13073 1.01681 3.06105 2.79410 -1.34154 0.70270 -3.01601 1.15907 -0.86393 -0.67149 -2.77960 1.48059 -2.36797 1.73665 -0.29590 1.58744 -0.59113 -2.62368 -3.12938 0.97318 -1.03938 -0.97639 3.12617 1.11361 1.10755 -1.07308 -3.08563 -3.13647 1.04237 -0.99564 0.97297 -1.13138 3.11379 -1.07025 3.10859 1.07058 -3.13024 0.99321 -1.02808 -0.97673 -3.13647 1.12542 1.05804 -1.10171 -3.12300 -0.96809 -3.10886 1.13395 1.13417 -1.00660 -3.04698 -3.10875 1.03366 -1.00672 0.97795 -1.12599 3.11688 3.12032 1.01637 -1.02394 -1.11704 3.06221 1.02190 0.95260 3.09562 -1.14511 3.09179 -1.04838 0.99408 -1.15003 0.99299 3.03544 -0.95830 -3.09950 1.14000 1.14762 -0.99358 -3.03727 -3.09739 1.04460 -0.99910 -0.74561 -2.88187 1.40471 1.35500 -0.78126 -2.77787 -2.92461 1.22231 -0.77429 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0.00124 0.00141 0.00154 0.00202 0.00219 0.00125 0.00172 0.00189 -0.00118 -0.00173 -0.00153 -0.00145 -0.00200 -0.00180 -0.00187 -0.00242 -0.00222 -0.00079 -0.00116 -0.00125 -0.00133 -0.00171 -0.00179 -0.00143 -0.00181 -0.00189 0.00087 0.00110 0.00128 0.00132 0.00155 0.00173 0.00126 0.00149 0.00167 -0.00137 -0.00025 -0.00074 -0.00042 0.00070 0.00021 -0.00189 -0.00077 -0.00127 -0.00139 -0.00088 -0.00090 -0.00094 -0.00043 -0.00045 -0.00232 -0.00180 -0.00182 -0.00157 -0.00228 -0.00180 -0.00282 -0.00353 -0.00305 -0.00264 -0.00335 -0.00287 0.00158 0.00169 0.00163 0.00086 0.00098 0.00091 0.00083 0.00095 0.00088 -0.00025 -0.00075 -0.00072 0.00038 -0.00012 -0.00008 -0.00003 -0.00053 -0.00050 2.80033 2.79933 2.80767 2.92679 2.93011 2.92580 2.10121 2.12481 2.09411 2.92451 2.10018 2.09575 2.92247 2.09008 2.10044 2.92591 2.09332 2.09787 2.92530 2.09842 2.09337 2.09327 2.09792 2.92280 2.09446 2.12283 2.92631 2.10955 2.09115 2.93079 2.09406 2.09465 2.92078 2.09878 2.09249 2.92849 2.09406 2.09447 2.09955 2.09566 1.96112 1.99949 2.02783 1.92401 1.95984 1.90165 1.92432 1.86859 1.88255 1.99852 1.94725 1.88016 1.88477 1.88107 1.86665 1.95017 1.90090 1.92098 1.90438 1.92150 1.86369 1.94683 1.91287 1.89522 1.94207 1.90716 1.85694 1.94332 1.92175 1.90485 1.92462 1.90384 1.86354 1.94402 1.90700 1.92263 1.90380 1.92241 1.86200 1.93991 1.92410 1.90353 1.92701 1.90263 1.86485 2.00987 1.87767 1.93875 1.88918 1.88705 1.85459 1.96013 1.96235 1.87897 1.92106 1.88496 1.85092 2.01228 1.86180 1.92326 1.91841 1.89402 1.84702 2.01239 1.90000 1.86637 1.89398 1.91442 1.87187 1.96954 1.91542 1.90049 1.92042 1.88846 1.86635 2.00981 1.90544 1.89458 1.88597 1.90756 1.85432 -1.12954 1.01787 3.06158 2.78952 -1.34626 0.69746 -3.01813 1.15720 -0.86580 -0.66741 -2.77527 1.48492 -2.36452 1.74055 -0.29178 1.58508 -0.59304 -2.62537 -3.13135 0.97110 -1.03979 -0.97828 3.12417 1.11327 1.10611 -1.07463 -3.08552 -3.13754 1.04058 -0.99705 0.97204 -1.13303 3.11252 -1.07141 3.10670 1.06907 -3.12831 0.99615 -1.02563 -0.97542 -3.13414 1.12726 1.05935 -1.09937 -3.12115 -0.96732 -3.10762 1.13536 1.13572 -1.00459 -3.04479 -3.10751 1.03538 -1.00483 0.97677 -1.12772 3.11535 3.11886 1.01437 -1.02574 -1.11890 3.05979 1.01968 0.95181 3.09445 -1.14636 3.09046 -1.05008 0.99229 -1.15146 0.99118 3.03355 -0.95743 -3.09840 1.14128 1.14894 -0.99203 -3.03554 -3.09613 1.04609 -0.99743 -0.74698 -2.88212 1.40397 1.35458 -0.78056 -2.77766 -2.92651 1.22154 -0.77556 -1.28012 2.87045 0.85339 0.92056 -1.21205 3.05407 2.93385 0.80124 -1.21583 1.51910 -0.62947 -2.66692 -2.65954 1.47508 -0.56238 -0.64727 -2.79583 1.44990 0.89770 -1.22681 3.04208 3.03354 0.90902 -1.10527 -1.20985 2.94882 0.93453 -1.16877 0.96624 2.97698 0.97702 3.11202 -1.16042 3.01036 -1.13782 0.87293 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000285 0.000045 0.009292 0.002494 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.939426e-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 1 1 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 3 9 10 3 4 5 15 16 17 6 18 19 7 20 21 8 22 23 8 24 25 26 27 11 28 29 12 30 31 13 32 33 14 34 35 14 36 37 38 39 1.4827 1.4822 1.4868 1.5485 1.5506 1.5483 1.1118 1.1242 1.1081 1.5476 1.1114 1.1089 1.5463 1.106 1.1116 1.5483 1.1077 1.1101 1.5479 1.1104 1.1077 1.1077 1.1101 1.5463 1.1081 1.1233 1.5485 1.1161 1.1065 1.5509 1.1081 1.1084 1.5455 1.1105 1.1072 1.5497 1.108 1.1082 1.111 1.1089 -DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0003|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 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 3 3 9 3 3 3 4 4 5 1 1 1 2 2 16 2 2 2 6 6 18 2 2 2 7 7 20 4 4 4 8 8 22 5 5 5 8 8 24 6 6 6 7 7 26 1 1 1 11 11 28 1 1 1 12 12 30 9 9 9 13 13 32 10 10 10 14 14 34 11 11 11 14 14 36 12 12 12 13 13 38 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 9 10 10 4 5 15 5 15 15 2 16 17 16 17 17 6 18 19 18 19 19 7 20 21 20 21 21 8 22 23 22 23 23 8 24 25 24 25 25 7 26 27 26 27 27 11 28 29 28 29 29 12 30 31 30 31 31 13 32 33 32 33 33 14 34 35 34 35 35 14 36 37 36 37 37 13 38 39 38 39 39 112.3027 114.4351 116.0983 110.2819 112.2871 108.9339 110.2291 107.0768 107.8552 114.4303 111.5805 107.6722 108.0325 107.8149 106.9975 111.7076 108.8978 110.0928 109.1028 110.1088 106.7933 111.5317 109.5848 108.567 111.3338 109.2656 106.3879 111.3316 110.1307 109.1247 110.2885 109.0667 106.7778 111.3567 109.2617 110.1807 109.0694 110.1645 106.6845 111.136 110.2489 109.058 110.4299 109.0014 106.8525 115.1048 107.5267 111.0735 108.3119 108.1444 106.2911 112.2314 112.4135 107.6448 110.1452 108.0116 106.0759 115.2987 106.7111 110.1463 109.9428 108.5197 105.8053 115.3567 108.8713 106.8849 108.5047 109.6672 107.2675 112.8049 109.745 108.9096 110.0233 108.2218 106.9476 115.1571 109.202 108.5209 108.0448 109.309 106.2431 -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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 9 9 9 10 10 10 3 3 3 10 10 10 3 3 3 9 9 9 4 4 4 5 5 5 15 15 15 3 3 3 5 5 5 15 15 15 3 3 3 4 4 4 15 15 15 2 2 2 18 18 18 19 19 19 2 2 2 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 1 1 1 28 28 28 29 29 29 1 1 1 30 30 30 31 31 31 9 9 9 32 32 32 33 33 33 10 10 10 34 34 34 35 35 35 11 11 11 36 36 36 37 37 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 2 2 2 2 2 2 2 2 2 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 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 3 3 3 3 3 3 9 9 9 9 9 9 10 10 10 10 10 10 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 14 14 14 14 14 14 14 14 2 16 17 2 16 17 11 28 29 11 28 29 12 30 31 12 30 31 1 16 17 1 16 17 1 16 17 6 18 19 6 18 19 6 18 19 7 20 21 7 20 21 7 20 21 8 22 23 8 22 23 8 22 23 8 24 25 8 24 25 8 24 25 7 26 27 7 26 27 7 26 27 6 26 27 6 26 27 6 26 27 13 32 33 13 32 33 13 32 33 14 34 35 14 34 35 14 34 35 14 36 37 14 36 37 14 36 37 13 38 39 13 38 39 13 38 39 12 38 39 12 38 39 12 38 -64.7863 58.259 175.3855 160.0901 -76.8646 40.2619 -172.8046 66.4098 -49.4998 -38.4735 -159.2591 84.8313 -135.6745 99.5027 -16.9538 90.9536 -33.8692 -150.3257 -179.3005 55.7588 -59.552 -55.9432 179.1162 63.8053 63.458 -61.4827 -176.7936 -179.7064 59.7232 -57.0461 55.747 -64.8234 178.4073 -61.3206 178.1089 61.3396 -179.3493 56.9066 -58.9049 -55.9624 -179.7064 64.4821 60.621 -63.1231 -178.9346 -55.4672 -178.1248 64.9704 64.9834 -57.6742 -174.579 -178.1183 59.2241 -57.6807 56.0323 -64.5147 178.5841 178.7809 58.2339 -58.6673 -64.0014 175.4515 58.5503 54.5798 177.3657 -65.6102 177.1466 -60.0675 56.9566 -65.8919 56.894 173.9181 -54.9064 -177.588 65.3171 65.7536 -56.928 -174.0229 -177.4675 59.8509 -57.244 -42.7202 -165.1189 80.4842 77.6356 -44.7632 -159.1601 -167.5679 70.0334 -44.3635 -73.2657 164.515 48.947 52.7983 -69.421 175.011 168.2298 46.0105 -69.5575 87.1279 -35.935 -152.7 -152.2188 84.7183 -32.0468 -36.9343 -159.9973 83.2377 51.344 -70.3883 174.2049 173.7593 52.027 -63.3798 -69.3668 168.9009 53.494 -66.9509 55.4044 170.6097 55.9569 178.3123 -66.4824 172.4828 -65.1619 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0|-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 0 170.14579999999995 AuxInfo=1/0/N:13,14,8,6,7,11,12,4,5,9,10,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/rA:39NCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s4;s5;s6s7;s1;s1;s9;s10;s11;s12s13;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.468392 0.000000 1.463927 1.527588 0.000000 3.820530 1.534680 2.518829 0.000000 2.909713 1.534590 2.518844 2.527313 0.000000 5.000387 2.533148 3.881712 1.526975 2.950917 0.000000 4.345645 2.533187 3.881764 2.951022 1.526935 2.523088 0.000000 5.228598 2.961247 4.365256 2.525451 2.525514 1.525465 1.525619 0.000000 1.466845 2.893356 2.398472 4.299205 3.464996 5.265747 4.611192 5.594499 0.000000 1.463670 3.770898 2.418008 4.930752 4.199389 6.254188 5.696394 6.517378 2.462055 0.000000 2.561113 4.380320 3.812392 5.822003 4.701256 6.728638 5.788074 6.935451 1.531766 2.940443 0.000000 2.462626 4.806605 3.671854 6.086535 4.794204 7.284493 6.247080 7.273002 3.274893 1.531282 3.172628 0.000000 2.979958 5.001017 4.419292 6.516251 4.889720 7.387783 6.004939 7.308035 2.574584 3.104704 1.525286 2.577837 0.000000 3.172773 5.538323 4.599276 6.964971 5.474697 8.035691 6.787157 7.987482 3.331980 2.591023 2.531199 1.525632 1.526585 0.000000 2.766050 1.097218 2.167172 2.112942 2.153138 2.737048 2.768311 3.301903 2.593195 4.155366 4.034904 5.195273 4.878916 5.660394 0.000000 2.121167 2.169819 1.098153 2.746311 3.476967 4.182863 4.694285 4.983367 2.676850 2.734388 4.054277 4.199743 4.930943 5.068011 2.504098 0.000000 2.103343 2.138834 1.098409 2.720177 2.767832 4.126906 4.158405 4.484753 3.354966 2.601854 4.643078 3.720617 5.008479 4.921354 3.055959 1.762059 0.000000 4.095134 2.170019 2.734789 1.097555 2.824109 2.152307 3.375186 2.816101 4.885468 4.996714 6.381898 6.096693 6.920260 7.164334 3.035495 3.042280 2.475402 0.000000 4.128141 2.169799 2.768006 1.096625 3.478271 2.153337 3.938892 3.467104 4.453491 5.115741 5.975495 6.438927 6.871066 7.292787 2.429293 2.540595 3.085964 1.761716 0.000000 2.596816 2.188574 2.795715 3.489316 1.095517 3.939203 2.135633 3.455553 2.993535 3.872741 3.973435 4.202172 3.964305 4.663953 2.507810 3.798143 3.179761 3.837012 4.327007 0.000000 3.206701 2.168697 2.734625 2.820921 1.097876 3.371809 2.151260 2.813245 4.124969 4.231341 5.315237 4.721299 5.315823 5.631357 3.064579 3.751045 2.530221 2.675418 3.825123 1.760072 0.000000 5.911541 3.478288 4.670469 2.158026 3.937030 1.095946 3.467894 2.156813 6.246432 7.074850 7.737124 8.163347 8.424589 9.002709 3.738143 4.844124 4.772880 2.446812 2.492557 4.970794 4.177305 0.000000 5.209013 2.823957 4.226601 2.156473 3.376072 1.097037 2.817892 2.155199 5.164313 6.543189 6.564765 7.598270 7.362350 8.174375 2.577660 4.410577 4.713487 3.055636 2.449524 4.186452 4.058052 1.761819 0.000000 4.544827 2.823919 4.226503 3.376354 2.156152 2.818187 1.097043 2.155604 4.452616 5.979595 5.534750 6.547767 5.882183 6.872385 2.612680 4.925121 4.742566 4.060935 4.184894 2.435094 3.054960 3.816109 2.670478 0.000000 4.954199 3.478393 4.670651 3.936837 2.158226 3.467487 1.095913 2.156400 5.294294 6.222703 6.312815 6.540226 6.284052 7.041754 3.777301 5.584489 4.819110 4.180638 4.970756 2.465799 2.446656 4.289908 3.815560 1.762092 0.000000 6.213219 3.946344 5.404280 3.470316 3.470245 2.157353 2.157300 1.095784 6.443037 7.544944 7.727280 8.261691 8.102957 8.888181 4.099339 5.982310 5.574774 3.813214 4.288473 4.273080 3.810583 2.500869 2.452213 2.452539 2.500198 0.000000 5.494494 3.386927 4.569783 2.819023 2.819174 2.154814 2.154940 1.096966 6.112446 6.641074 7.461442 7.338072 7.705860 8.209728 4.000169 5.244236 4.419985 2.666729 3.813178 3.800563 2.663505 2.451436 3.057208 3.057513 2.450827 1.762073 0.000000 2.096741 2.615040 2.735819 4.054319 2.957476 4.735349 3.840156 4.927690 1.095728 3.370372 2.100913 4.025691 2.944760 4.002031 2.082817 3.180967 3.714309 4.771767 4.348534 2.431014 3.824823 5.781401 4.525068 3.514252 4.513933 5.670397 5.569405 0.000000 2.123268 3.081053 2.549918 4.237480 4.048877 5.257014 5.106593 5.869864 1.098464 2.908876 2.133013 4.009200 3.470363 4.116766 2.617311 2.361286 3.585914 4.910079 4.117399 3.809716 4.739208 6.151052 5.052152 4.885944 5.932070 6.700895 6.442108 1.762372 0.000000 2.137544 4.341705 2.959448 5.430003 5.017132 6.790018 6.465201 7.234901 2.599273 1.096969 2.848959 2.190205 3.342264 2.828710 4.539942 2.880721 3.310234 5.593421 5.407788 4.708389 5.170078 7.582996 6.966231 6.630874 7.084144 8.244369 7.441775 3.665317 2.701463 0.000000 2.110921 3.919273 2.461092 4.816959 4.381467 6.231246 5.901628 6.528800 3.356804 1.098131 4.023519 2.112784 4.145378 3.472254 4.525750 2.723412 2.193859 4.655379 4.989925 4.276527 4.175710 6.931580 6.674802 6.349625 6.422489 7.603034 6.491880 4.186048 3.670561 1.750570 0.000000 3.433810 4.817020 4.535029 6.229625 5.112380 6.948082 5.968841 7.149140 2.138500 4.008865 1.097727 4.228709 2.144259 3.425823 4.247151 4.735585 5.463526 6.924432 6.359742 4.361043 5.877213 7.978221 6.621122 5.518114 6.492458 7.824039 7.802694 2.257876 2.533920 3.878218 5.076372 0.000000 3.031548 5.019646 4.206489 6.361084 5.541285 7.398623 6.708196 7.754763 2.164475 2.969603 1.097307 3.290359 2.160701 2.629335 4.702878 4.212375 4.991055 6.880149 6.362007 4.909060 6.084321 8.349798 7.239817 6.488719 7.291454 8.588419 8.249427 2.985920 2.337980 2.486895 4.015497 1.751114 0.000000 3.382020 5.676811 4.413861 6.839511 5.711771 8.115936 7.192874 8.137181 4.254874 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0 0 0 0 170.14579999999995 AuxInfo=1/0/N:13,14,8,6,7,11,12,4,5,9,10,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/rA:39NCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s4;s5;s6s7;s1;s1;s9;s10;s11;s12s13;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.548652 0.000000 1.482729 1.548522 0.000000 3.892373 1.550603 2.543021 0.000000 3.043942 1.548349 2.571753 2.542061 0.000000 5.110159 2.564079 3.927907 1.547576 2.982214 0.000000 4.490602 2.558453 3.943394 2.979284 1.546259 2.553810 0.000000 5.373851 3.000920 4.436660 2.556493 2.555454 1.548344 1.547940 0.000000 1.482201 3.071459 2.462409 4.472537 3.686208 5.484701 4.856052 5.845604 0.000000 1.486755 3.860865 2.496542 5.016136 4.264697 6.364438 5.784959 6.618018 2.519167 0.000000 2.555965 4.542754 3.866440 5.994078 4.884605 6.958725 6.019172 7.178678 1.546340 2.934802 0.000000 2.520005 4.833995 3.722888 6.105618 4.771284 7.318475 6.240943 7.276945 3.363588 1.548509 3.212347 0.000000 3.009387 5.078614 4.459791 6.604973 4.965601 7.511331 6.107875 7.428000 2.616555 3.113852 1.550947 2.612807 0.000000 3.229048 5.607556 4.667669 7.036715 5.493063 8.126880 6.824057 8.043991 3.421248 2.614661 2.582694 1.545544 1.549731 0.000000 2.832447 1.111838 2.179774 2.157100 2.165466 2.780331 2.780456 3.342859 2.775266 4.276541 4.231280 5.261877 4.971770 5.767876 0.000000 2.165256 2.177010 1.124151 2.726330 3.525133 4.172740 4.732333 5.013828 2.740469 2.930536 4.155148 4.378919 5.046688 5.259270 2.504103 0.000000 2.103280 2.162319 1.108060 2.748454 2.820538 4.187679 4.234162 4.571580 3.399028 2.586644 4.648613 3.683238 5.005049 4.910181 3.080445 1.794375 0.000000 4.155626 2.180771 2.768530 1.111359 2.810547 2.180790 3.384322 2.832881 5.038170 5.041719 6.510978 6.061225 6.968980 7.179787 3.077874 3.057620 2.508024 0.000000 4.166398 2.194414 2.764299 1.108904 3.507979 2.191957 3.989133 3.518078 4.598932 5.203712 6.143438 6.480559 6.970538 7.393551 2.500242 2.473640 3.074914 1.782390 0.000000 2.677878 2.183712 2.791089 3.501842 1.105978 3.995984 2.204178 3.524362 3.177763 3.867420 4.122682 4.117561 4.002212 4.624067 2.513202 3.815439 3.162648 3.810172 4.350074 0.000000 3.348373 2.174641 2.793167 2.802207 1.111587 3.377141 2.181919 2.826209 4.333912 4.271579 5.476022 4.671046 5.391659 5.627724 3.080934 3.803800 2.586004 2.612211 3.812904 1.775536 0.000000 6.026524 3.523282 4.729499 2.191307 3.985654 1.107663 3.516153 2.194006 6.463049 7.193250 7.967335 8.206529 8.556481 9.103387 3.792927 4.837139 4.851192 2.504387 2.528622 5.040667 4.198827 0.000000 5.298406 2.840982 4.251025 2.180152 3.399157 1.110117 2.836299 2.180072 5.367259 6.660803 6.803544 7.649211 7.488220 8.283474 2.600219 4.375922 4.756718 3.093791 2.504444 4.241646 4.066064 1.780216 0.000000 4.673411 2.833458 4.263776 3.392683 2.180974 2.835190 1.110384 2.179952 4.690040 6.081866 5.790467 6.574908 6.007581 6.946243 2.597780 4.932548 4.797631 4.068869 4.225846 2.526239 3.096474 3.846440 2.666131 0.000000 5.119136 3.518916 4.755254 3.985069 2.190815 3.515372 1.107697 2.192088 5.541185 6.307378 6.534498 6.516805 6.373765 7.048338 3.794368 5.651776 4.924122 4.210646 5.037302 2.541794 2.512247 4.359621 3.845369 1.779381 0.000000 6.379017 4.004183 5.489899 3.517715 3.518041 2.193497 2.195455 1.107660 6.723159 7.667111 8.012846 8.284571 8.254034 8.968337 4.160763 6.023006 5.674012 3.844198 4.360411 4.372620 3.839801 2.538648 2.500749 2.503549 2.537767 0.000000 5.625232 3.415691 4.634561 2.837151 2.833079 2.179963 2.178873 1.110123 6.341411 6.702399 7.664666 7.293066 7.792633 8.216596 4.037023 5.274706 4.499005 2.661313 3.844434 3.841691 2.650475 2.501625 3.091912 3.091424 2.500321 1.781081 0.000000 2.100985 2.737409 2.737885 4.181684 3.173259 4.920423 4.087185 5.168174 1.108132 3.411567 2.166998 4.091344 2.996805 4.080078 2.182064 3.151129 3.736312 4.889543 4.439868 2.645077 4.034173 5.962756 4.683490 3.752221 4.770748 5.943778 5.795096 0.000000 2.157793 3.338203 2.666357 4.491157 4.325403 5.554411 5.414784 6.192798 1.123308 3.013558 2.175970 4.143605 3.546421 4.255606 2.904317 2.459636 3.670644 5.140375 4.343381 4.036451 4.991574 6.440291 5.339681 5.185265 6.236492 7.054384 6.739118 1.785536 0.000000 2.172929 4.543252 3.118630 5.639700 5.170277 7.027183 6.651064 7.447291 2.670508 1.116132 2.823514 2.198662 3.328414 2.830519 4.787046 3.183149 3.359257 5.754323 5.631386 4.777678 5.281668 7.828503 7.219500 6.835099 7.250284 8.483326 7.605366 3.737143 2.837735 0.000000 2.105252 3.929148 2.478445 4.809850 4.382381 6.247778 5.921600 6.546780 3.382925 1.106500 4.014601 2.163755 4.175118 3.528573 4.567617 2.852382 2.119518 4.614850 4.974935 4.220273 4.153482 6.955436 6.698301 6.379436 6.454981 7.638259 6.474974 4.192113 3.727285 1.775969 0.000000 3.449673 5.031014 4.605270 6.459019 5.379854 7.256924 6.304554 7.492592 2.145787 4.016405 1.108078 4.286587 2.192173 3.486776 4.490414 4.812211 5.502810 7.114200 6.571016 4.611596 6.122118 8.283063 6.937607 5.883687 6.825509 8.221919 8.107405 2.354893 2.529291 3.850202 5.076397 0.000000 2.993402 5.201547 4.262721 6.554564 5.712581 7.657268 6.941415 8.006165 2.190962 2.910053 1.108388 3.276866 2.173938 2.648312 4.954810 4.349477 4.961071 7.010115 6.566878 5.031678 6.207161 8.607527 7.530911 6.765423 7.503121 8.889336 8.441540 3.068716 2.413063 2.393536 3.951491 1.767880 0.000000 3.447835 5.707772 4.481802 6.853956 5.671338 8.138368 7.164283 8.114075 4.358333 2.177970 4.147584 1.110519 3.542714 2.170585 6.224582 5.041876 4.241980 6.676825 7.184959 5.100445 5.418018 8.959567 8.546838 7.580001 7.409767 9.148895 8.022384 5.158143 5.016055 2.584928 2.395275 5.223891 3.993128 0.000000 2.649327 4.527402 3.669296 5.781953 4.145931 6.873787 5.559965 6.629819 3.667764 2.149386 3.736687 1.107241 2.943615 2.183249 5.070692 4.542991 3.503632 5.661531 6.330951 3.478395 3.918183 7.767256 7.287152 6.002103 5.700965 7.611984 6.567942 4.143560 4.583438 3.084693 2.518945 4.740365 4.071372 1.785837 0.000000 2.924985 4.575032 4.236059 6.117139 4.183189 6.877522 5.219228 6.616176 2.714583 3.366572 2.189603 2.845764 1.108048 2.192115 4.512136 5.005372 4.751723 6.473174 6.633905 3.136628 4.628445 7.946402 6.888237 5.146131 5.378993 7.395982 6.974640 2.740491 3.796934 3.880923 4.316168 2.697686 3.072202 3.872919 2.746930 0.000000 4.092818 6.060241 5.528748 7.600187 5.887257 8.419757 6.900288 8.286816 3.502599 4.165338 2.178914 3.536142 1.108233 2.168856 5.845355 6.073777 6.108665 8.016061 7.960188 4.871366 6.365060 9.487260 8.316052 6.695135 7.092849 9.043312 8.704243 3.760435 4.331691 4.248435 5.232788 2.359666 2.657373 4.330991 3.870785 1.780970 0.000000 3.785731 6.290538 5.202001 7.675351 6.379617 8.848166 7.741859 8.906945 3.808104 2.949484 2.769493 2.180053 2.168582 1.111031 6.388950 5.596710 5.475247 7.840526 7.896717 5.566118 6.539247 9.798651 8.960379 7.816146 8.046678 9.850725 9.104368 4.625914 4.416001 2.737000 3.843164 3.606817 2.386620 2.444023 3.090284 3.092924 2.511837 0.000000 4.146810 6.375783 5.541380 7.809392 6.030004 8.824552 7.286339 8.573710 4.404017 3.542544 3.525550 2.169587 2.183515 1.108879 6.584146 6.233302 5.681374 7.889577 8.265205 5.096679 6.077584 9.811705 9.023430 7.451186 7.350249 9.461431 8.686219 4.924439 5.307472 3.861250 4.323477 4.296890 3.664940 2.507159 2.458275 2.565188 2.430887 1.775729 0.000000 1.4077841 0.3085776 0.2993246 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= 189 189 189 189 189 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 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= 9045 NPrTT= 44325 LenC2= 8422 LenP2D= 27785. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.90D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 189 189 189 189 189 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -563.927785215935 -564.027101555152 -0.099316339217 -564.307705347510 -0.280603792358 -564.308522024654 -0.000816677144 -564.311473633117 -0.002951608463 -564.311547996264 -0.000074363147 -564.311558461727 -0.000010465463 -564.312249013465 -0.000690551738 -564.312250319993 -0.000001306528 -564.312250316850 0.000000003143 -564.312250357814 -0.000000040964 -564.312250358834 -0.000000001020 -564.312250358892 -0.000000000058 -564.312250358871 0.000000000021 -564.312250359 14 5.620818777017e+02 -3.267085796394e+03 1.162023313490e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242633. IVT= 129208 IEndB= 129208 NGot= 402653184 MDV= 237894392 LenX= 237894392 LenY= 237857851 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.16907507e-02 1.67694632e-01 -2.30608366e-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 7 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 -0.001340753 0.002970981 0.001032831 0.005332009 0.004667055 0.004104905 0.007019632 -0.008400744 0.004249278 -0.000149527 0.000636675 -0.000663112 0.001142804 -0.006575812 -0.001916083 0.003779029 0.002581666 -0.000334353 0.001990979 -0.000746761 0.002721402 0.004379548 -0.003803009 -0.000436722 -0.003203873 -0.013019057 -0.002744058 -0.005023310 -0.004127406 0.014159668 0.001023295 0.001669870 -0.000469089 -0.007529091 0.003209031 0.002768801 -0.007490658 -0.001462703 -0.002509541 -0.001585833 -0.001967374 0.006334912 -0.002609730 -0.004543466 -0.006304510 0.001415436 0.010035439 -0.012484259 -0.000714967 0.001901126 0.006220315 0.000162478 0.004369014 0.007394724 -0.001485210 0.005986772 -0.005402188 -0.008521314 0.001251171 -0.000228963 -0.000726780 0.005253433 0.006085434 0.006792131 0.004020856 -0.001381415 -0.000310181 -0.003872229 -0.007250794 -0.000587203 -0.004601010 -0.006945675 -0.000003005 -0.006098422 0.005138556 0.007095839 -0.004262145 -0.000095735 0.001131381 0.003728086 0.007209553 0.008566344 -0.002360653 0.001510498 0.004383401 0.008681317 -0.011648400 -0.008216059 0.004212129 -0.009051969 0.006899147 0.003769529 0.000541281 0.002740817 -0.002696411 -0.006296560 -0.006898656 0.003607305 -0.000767353 -0.006008662 0.006024810 0.004046794 0.007063010 -0.001128407 0.001458293 0.005997779 -0.001917451 0.003614199 -0.004584712 -0.006479010 -0.001408499 -0.004916960 0.002414033 -0.006234047 -0.005008578 -0.002928225 0.005981880 0.014159668 0.005111391 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -564.322724100578 -564.322812098698 -0.000087998120 -564.322811867283 0.000000231414 -564.323235988663 -0.000424121379 -564.323237124244 -0.000001135581 -564.323237015650 0.000000108594 -564.323237224623 -0.000000208973 -564.323237225536 -0.000000000913 -564.323237225655 -0.000000000119 -564.323237225651 0.000000000005 -564.323237226 10 5.611365793667e+02 -3.235955144577e+03 1.147046292803e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242633. IVT= 129208 IEndB= 129208 NGot= 402653184 MDV= 237894392 LenX= 237894392 LenY= 237857851 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= 18145 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -13.971388 -9.906727 -9.906649 -9.905316 -9.886018 -9.885204 -9.881707 -9.881063 -9.881024 -9.880421 -9.879839 -9.878480 -9.877591 -9.872309 -0.822343 -0.741681 -0.711515 -0.682864 -0.671415 -0.654010 -0.613989 -0.585068 -0.567685 -0.533153 -0.514130 -0.494243 -0.484414 -0.475879 -0.426550 -0.419435 -0.407307 -0.394996 -0.380508 -0.377116 -0.372225 -0.371269 -0.358901 -0.349762 -0.345041 -0.329321 -0.318360 -0.315578 -0.306836 -0.300141 -0.290806 -0.285165 -0.282310 -0.273121 -0.269173 -0.266021 -0.259416 -0.257816 -0.245874 -0.243134 -0.144041 0.083458 0.092399 0.095636 0.100168 0.108537 0.109040 0.111166 0.112558 0.122104 0.123099 0.129151 0.131493 0.140271 0.148745 0.153804 0.162473 0.163605 0.166996 0.175128 0.180163 0.182556 0.189379 0.198038 0.199354 0.200677 0.204869 0.206703 0.211118 0.217859 0.222759 0.225572 0.228537 0.231972 0.237785 0.242710 0.249329 0.262524 0.268745 0.270592 0.277074 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15.957660 1.695230 1.300836 1.361755 1.405955 1.426925 1.399128 1.469853 1.416171 1.476244 1.356017 1.399017 1.229969 1.202199 1.254737 1.022108 1.058087 0.970216 0.988758 0.984675 1.014093 1.102887 1.015140 1.133498 1.108544 1.146784 1.147432 1.146303 1.184903 1.297772 1.315791 1.200187 1.132652 1.249549 1.198643 1.198247 1.205026 1.149524 1.248720 1.402683 1.360937 1.684482 1.107997 1.110668 1.023050 1.171399 1.105270 1.147377 1.060086 1.004539 1.124069 1.104613 1.041771 1.231336 1.134047 0.901038 1.223692 1.112121 1.247090 1.192071 1.384693 1.269113 1.251695 1.298100 1.208600 1.310844 1.349094 1.462151 1.375090 1.186826 1.309768 1.286610 1.281165 1.354448 1.101683 1.237329 1.427385 1.413637 1.307307 1.456957 1.382173 1.146750 1.543930 1.368535 1.278770 1.341448 1.461409 1.571714 1.645747 1.501535 1.372373 1.763376 1.823713 1.483413 1.503090 1.541938 1.822439 2.033415 2.049785 1.925625 1.999218 2.476648 1.880038 2.473166 2.443896 2.259472 2.350386 2.408222 2.419034 2.310116 2.202463 2.296681 1.883086 2.246407 1.730503 2.004113 1.928726 1.655924 1.510733 2.194112 1.744976 1.781968 2.564607 2.713284 2.660808 2.942544 2.949538 2.663635 3.003513 3.024104 3.023835 3.029966 3.027157 3.043147 3.073635 3.023136 2.886318 2.867648 2.785319 2.693761 2.609719 2.636588 2.670842 2.643150 2.686113 2.637735 2.715530 2.752845 2.690268 2.730283 2.742163 2.758865 2.739633 2.711638 2.788172 2.710924 2.838420 2.818797 2.862827 2.984853 2.875292 2.983093 3.817027 57.415876 57.419825 57.405586 57.412667 57.408224 57.411678 57.393622 57.396520 57.365894 57.375006 57.385960 57.383993 57.384781 80.072112 5.611365793667D+02 PT1468.300S 2017-04-26T15:29:20.000+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 N 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 -0.050694 0.011715 -0.477115 -0.468821 -0.440035 -0.417388 -0.424106 -0.390728 -0.388255 -0.360839 -0.461495 -0.384854 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0.26875 0.27059 0.27707 0.29271 0.29973 0.30704 0.30804 0.31607 0.31725 0.32602 0.33411 0.34279 0.35851 0.37072 0.37226 0.37968 0.38687 0.39326 0.39869 0.40417 0.40674 0.42606 0.43413 0.44865 0.45982 0.47115 0.47855 0.48406 0.48656 0.49719 0.49852 0.52259 0.53296 0.54286 0.55199 0.58349 0.60497 0.62213 0.64215 0.71189 0.72574 0.76854 0.77973 0.83489 0.84276 0.85525 0.87910 0.90036 0.94521 0.95375 0.95480 0.96670 0.98252 0.98706 0.99570 1.01143 1.02235 1.05214 1.05948 1.07400 1.10331 1.11070 1.12036 1.12369 1.13416 1.14646 1.15162 1.15599 1.16623 1.17151 1.18834 1.19969 1.22311 1.24778 1.25748 1.27380 1.30801 1.35788 1.40799 1.42251 1.44100 1.46276 1.52405 1.61994 22.46693 22.50631 22.56674 22.58865 22.60763 22.61999 22.66332 22.66694 22.68063 22.68392 22.69873 22.70591 22.71328 31.57054 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -13.97139 -9.90673 -9.90665 -9.90532 -9.88602 -9.88520 -9.88171 -9.88106 -9.88102 -9.88042 -9.87984 -9.87848 -9.87759 -9.87231 -0.82234 -0.74168 -0.71152 -0.68286 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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 1 N 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 H 1S|2S|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 1.15933 0.83097 0.82180 0.75275 0.89992 1.06861 1.05790 0.05675 0.23833 0.20633 1.17433 0.81409 0.72338 0.55488 0.85692 0.86869 0.88880 -0.00648 0.01467 0.11311 1.17437 0.81410 0.73079 0.66209 0.81240 0.87138 0.93412 0.04338 0.14622 0.23355 1.17430 0.81419 0.72075 0.64132 0.85898 0.88061 0.91310 0.06982 0.15166 0.21192 1.17430 0.81421 0.72213 0.63212 0.89611 0.88298 0.87767 0.13011 0.14399 0.14918 1.17431 0.81424 0.72277 0.62697 0.88486 0.87951 0.88570 0.14249 0.11825 0.15587 1.17431 0.81424 0.72242 0.62770 0.85524 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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 N 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 -0.092689 -0.002384 -0.422391 -0.436648 -0.422782 -0.404972 -0.404333 -0.383930 -0.366841 -0.345751 -0.433184 -0.362313 -0.349634 -0.398187 0.202824 0.173255 0.200474 0.185116 0.193387 0.225448 0.177883 0.195329 0.191233 0.187285 0.195493 0.196355 0.187204 0.209414 0.181539 0.184268 0.194251 0.204581 0.193423 0.176749 0.202045 0.202034 0.182142 0.185173 0.199136 0.00000 -8.73328451e-02 1.56974081e-01 -1.76010148e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2220 0.3990 -0.4474 0.6392 -88.8106 -88.7710 -88.7110 -0.2632 0.6536 1.2720 -0.0464 -0.0068 0.0532 -0.2632 0.6536 1.2720 -7.3871 1.9361 3.2771 -2.1227 2.0672 -0.1982 -0.1775 0.2458 1.8158 0.4566 -4314.7004 -721.7538 -578.0222 -6.3736 -21.2107 -3.9419 17.0312 -24.2176 13.1437 -828.8758 -811.5020 -206.0670 8.0289 -8.6655 0.8923 0 -564.3232372 6.861E-9 1.105E-4 -0.0345159,-0.005035,0.0395509,-0.1956535,0.4859113,0.9456715 C01 [X(C13H25N1)] -0.0873328 0.1569741 -0.1760101 @ -0.000124054 0.000460129 -0.000261248 0.000119466 -0.000071399 0.000048049 -0.000263060 -0.000320290 0.000132999 -0.000033577 -0.000020775 0.000064158 -0.000113631 0.000213306 -0.000007459 -0.000038725 -0.000077386 -0.000004025 0.000091740 -0.000059759 -0.000065616 -0.000027307 0.000037982 -0.000007572 0.000184177 0.000219748 0.000452702 0.000343472 -0.000466972 -0.000044363 -0.000149479 -0.000042688 -0.000052432 -0.000019474 0.000062268 -0.000051386 0.000030706 0.000159556 0.000008016 0.000017239 -0.000043539 -0.000029191 0.000013244 -0.000014830 -0.000046712 -0.000005896 0.000097084 -0.000085319 0.000077836 0.000047924 0.000048546 0.000006760 0.000029907 -0.000003217 -0.000017349 0.000029184 -0.000067611 0.000018416 -0.000080660 -0.000005070 -0.000024592 -0.000034547 -0.000015818 0.000033876 0.000049533 0.000019119 0.000027573 0.000003781 -0.000036293 -0.000015898 -0.000037333 -0.000025420 -0.000011132 -0.000003059 0.000057084 0.000021311 -0.000040313 -0.000031260 0.000033068 -0.000000573 0.000028358 0.000016398 -0.000099640 -0.000061245 -0.000010013 0.000018628 -0.000064151 -0.000125094 0.000056351 -0.000054413 -0.000001749 0.000040467 0.000047959 0.000077121 -0.000054234 -0.000002436 -0.000066638 0.000008437 0.000016677 -0.000003992 0.000053112 0.000049983 0.000009391 -0.000016702 0.000054330 0.000025674 -0.000058243 0.000002768 -0.000063590 -0.000031482 -0.000028263 -0.000000598 0.000034926 -0.000003372 -0.000031620 -0.000047895 0.000023144 170.14579999999995 AuxInfo=1/0/N:13,14,8,6,7,11,12,4,5,9,10,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/rA:39NCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s4;s5;s6s7;s1;s1;s9;s10;s11;s12s13;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000021105 EM64L-G09RevD.01 26-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C13H25N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 170.14579999999995 0 1 AuxInfo=1/0/N:13,14,8,6,7,11,12,4,5,9,10,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/rA:39NCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s4;s5;s6s7;s1;s1;s9;s10;s11;s12s13;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10070.inp" -scrdir="/scratch/" chk=000021105-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 000021105 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 14 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000974 0.000243 0.065657 0.027792 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.453387e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 963.4490683607 190 436 190 55 55 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 0 170.14579999999995 AuxInfo=1/0/N:13,14,8,6,7,11,12,4,5,9,10,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/rA:39NCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s4;s5;s6s7;s1;s1;s9;s10;s11;s12s13;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.548651 0.000000 1.482729 1.548522 0.000000 3.892373 1.550603 2.543020 0.000000 3.043942 1.548348 2.571752 2.542060 0.000000 5.110159 2.564078 3.927907 1.547575 2.982213 0.000000 4.490603 2.558452 3.943394 2.979284 1.546259 2.553809 0.000000 5.373851 3.000920 4.436660 2.556493 2.555454 1.548344 1.547941 0.000000 1.482202 3.071459 2.462409 4.472537 3.686209 5.484701 4.856053 5.845605 0.000000 1.486754 3.860864 2.496542 5.016135 4.264697 6.364437 5.784958 6.618018 2.519167 0.000000 2.555965 4.542754 3.866441 5.994078 4.884605 6.958725 6.019172 7.178678 1.546340 2.934801 0.000000 2.520005 4.833995 3.722888 6.105618 4.771283 7.318474 6.240943 7.276945 3.363588 1.548509 3.212347 0.000000 3.009386 5.078613 4.459791 6.604973 4.965600 7.511330 6.107875 7.428000 2.616555 3.113852 1.550947 2.612807 0.000000 3.229048 5.607556 4.667670 7.036715 5.493064 8.126879 6.824057 8.043991 3.421248 2.614661 2.582694 1.545544 1.549731 0.000000 2.832447 1.111838 2.179774 2.157099 2.165465 2.780331 2.780456 3.342859 2.775267 4.276540 4.231281 5.261877 4.971770 5.767876 0.000000 2.165256 2.177010 1.124151 2.726330 3.525133 4.172740 4.732333 5.013828 2.740470 2.930535 4.155149 4.378919 5.046688 5.259270 2.504103 0.000000 2.103280 2.162318 1.108060 2.748454 2.820537 4.187678 4.234162 4.571580 3.399028 2.586644 4.648614 3.683237 5.005049 4.910181 3.080444 1.794375 0.000000 4.155626 2.180770 2.768530 1.111359 2.810546 2.180789 3.384321 2.832881 5.038170 5.041719 6.510978 6.061224 6.968980 7.179787 3.077874 3.057620 2.508024 0.000000 4.166398 2.194415 2.764298 1.108904 3.507979 2.191957 3.989133 3.518078 4.598932 5.203712 6.143438 6.480558 6.970538 7.393551 2.500242 2.473640 3.074914 1.782390 0.000000 2.677878 2.183711 2.791089 3.501842 1.105978 3.995984 2.204178 3.524363 3.177763 3.867420 4.122682 4.117561 4.002212 4.624067 2.513202 3.815439 3.162647 3.810171 4.350074 0.000000 3.348374 2.174641 2.793167 2.802207 1.111587 3.377140 2.181919 2.826209 4.333912 4.271579 5.476023 4.671046 5.391659 5.627724 3.080934 3.803800 2.586003 2.612211 3.812905 1.775536 0.000000 6.026524 3.523283 4.729499 2.191308 3.985654 1.107663 3.516153 2.194006 6.463049 7.193250 7.967335 8.206529 8.556481 9.103388 3.792926 4.837139 4.851192 2.504387 2.528623 5.040667 4.198827 0.000000 5.298406 2.840982 4.251025 2.180152 3.399158 1.110118 2.836299 2.180072 5.367259 6.660803 6.803544 7.649211 7.488220 8.283474 2.600219 4.375922 4.756719 3.093791 2.504445 4.241646 4.066064 1.780217 0.000000 4.673411 2.833458 4.263775 3.392684 2.180974 2.835190 1.110385 2.179953 4.690040 6.081865 5.790467 6.574908 6.007581 6.946243 2.597780 4.932548 4.797630 4.068869 4.225846 2.526239 3.096474 3.846441 2.666132 0.000000 5.119136 3.518915 4.755254 3.985069 2.190815 3.515371 1.107697 2.192088 5.541186 6.307378 6.534497 6.516805 6.373765 7.048338 3.794367 5.651775 4.924121 4.210645 5.037302 2.541794 2.512247 4.359621 3.845369 1.779381 0.000000 6.379017 4.004183 5.489898 3.517715 3.518041 2.193497 2.195455 1.107660 6.723159 7.667110 8.012846 8.284570 8.254034 8.968337 4.160763 6.023006 5.674012 3.844198 4.360411 4.372620 3.839801 2.538648 2.500748 2.503550 2.537767 0.000000 5.625233 3.415691 4.634561 2.837151 2.833079 2.179962 2.178872 1.110122 6.341412 6.702399 7.664666 7.293066 7.792632 8.216596 4.037023 5.274705 4.499005 2.661313 3.844435 3.841691 2.650475 2.501625 3.091912 3.091424 2.500320 1.781081 0.000000 2.100986 2.737409 2.737885 4.181683 3.173259 4.920423 4.087185 5.168174 1.108132 3.411566 2.166998 4.091344 2.996805 4.080079 2.182064 3.151129 3.736312 4.889543 4.439867 2.645078 4.034174 5.962756 4.683490 3.752221 4.770748 5.943778 5.795096 0.000000 2.157793 3.338203 2.666357 4.491157 4.325402 5.554411 5.414785 6.192799 1.123308 3.013558 2.175971 4.143605 3.546421 4.255607 2.904317 2.459637 3.670644 5.140374 4.343381 4.036452 4.991574 6.440291 5.339681 5.185265 6.236491 7.054383 6.739118 1.785536 0.000000 2.172928 4.543251 3.118630 5.639700 5.170277 7.027182 6.651064 7.447291 2.670507 1.116132 2.823514 2.198662 3.328414 2.830519 4.787046 3.183149 3.359257 5.754323 5.631385 4.777677 5.281668 7.828503 7.219500 6.835099 7.250284 8.483326 7.605365 3.737143 2.837735 0.000000 2.105252 3.929148 2.478445 4.809850 4.382381 6.247778 5.921601 6.546780 3.382926 1.106500 4.014601 2.163755 4.175117 3.528573 4.567617 2.852382 2.119519 4.614851 4.974935 4.220274 4.153482 6.955436 6.698302 6.379436 6.454981 7.638259 6.474974 4.192113 3.727285 1.775968 0.000000 3.449673 5.031014 4.605270 6.459018 5.379854 7.256924 6.304554 7.492592 2.145786 4.016404 1.108077 4.286587 2.192172 3.486776 4.490414 4.812211 5.502809 7.114199 6.571015 4.611596 6.122118 8.283063 6.937607 5.883686 6.825509 8.221918 8.107404 2.354892 2.529291 3.850202 5.076397 0.000000 2.993402 5.201546 4.262721 6.554564 5.712581 7.657267 6.941415 8.006165 2.190962 2.910053 1.108387 3.276866 2.173938 2.648312 4.954810 4.349477 4.961072 7.010115 6.566878 5.031677 6.207161 8.607527 7.530911 6.765423 7.503120 8.889336 8.441539 3.068715 2.413063 2.393536 3.951491 1.767879 0.000000 3.447836 5.707772 4.481803 6.853956 5.671339 8.138368 7.164284 8.114076 4.358333 2.177970 4.147584 1.110519 3.542714 2.170585 6.224582 5.041876 4.241981 6.676826 7.184959 5.100446 5.418018 8.959568 8.546839 7.580001 7.409768 9.148895 8.022384 5.158144 5.016056 2.584928 2.395275 5.223891 3.993129 0.000000 2.649327 4.527402 3.669296 5.781954 4.145931 6.873787 5.559965 6.629819 3.667764 2.149386 3.736687 1.107241 2.943614 2.183249 5.070692 4.542991 3.503632 5.661531 6.330951 3.478395 3.918184 7.767257 7.287153 6.002103 5.700965 7.611984 6.567942 4.143561 4.583438 3.084693 2.518945 4.740365 4.071371 1.785838 0.000000 2.924985 4.575032 4.236059 6.117140 4.183190 6.877522 5.219229 6.616177 2.714583 3.366572 2.189603 2.845764 1.108047 2.192114 4.512136 5.005372 4.751723 6.473174 6.633906 3.136628 4.628446 7.946402 6.888238 5.146131 5.378994 7.395982 6.974640 2.740491 3.796934 3.880922 4.316168 2.697685 3.072202 3.872920 2.746931 0.000000 4.092818 6.060241 5.528748 7.600187 5.887258 8.419757 6.900288 8.286816 3.502599 4.165338 2.178914 3.536142 1.108234 2.168856 5.845355 6.073777 6.108665 8.016061 7.960188 4.871366 6.365061 9.487261 8.316052 6.695135 7.092849 9.043312 8.704243 3.760435 4.331691 4.248435 5.232788 2.359665 2.657373 4.330992 3.870785 1.780969 0.000000 3.785731 6.290537 5.202001 7.675351 6.379617 8.848165 7.741859 8.906945 3.808104 2.949483 2.769493 2.180053 2.168582 1.111031 6.388950 5.596710 5.475247 7.840526 7.896717 5.566118 6.539247 9.798651 8.960379 7.816145 8.046677 9.850725 9.104368 4.625914 4.416001 2.737000 3.843164 3.606817 2.386620 2.444022 3.090284 3.092923 2.511837 0.000000 4.146810 6.375783 5.541380 7.809392 6.030004 8.824551 7.286340 8.573710 4.404017 3.542544 3.525550 2.169587 2.183515 1.108878 6.584145 6.233302 5.681373 7.889577 8.265204 5.096678 6.077584 9.811705 9.023430 7.451186 7.350248 9.461430 8.686219 4.924439 5.307472 3.861250 4.323476 4.296889 3.664940 2.507159 2.458275 2.565187 2.430887 1.775729 0.000000 C13H25N 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 0 170.14579999999995 AuxInfo=1/0/N:13,14,8,6,7,11,12,4,5,9,10,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/rA:39NCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s4;s5;s6s7;s1;s1;s9;s10;s11;s12s13;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4077842 0.3085776 0.2993246 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= 9045 NPrTT= 44325 LenC2= 8422 LenP2D= 27785. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.90D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 189 189 189 189 189 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -563.970510872272 -564.059904730597 -0.089393858326 -564.319330773730 -0.259426043133 -564.319700290500 -0.000369516769 -564.322391554528 -0.002691264028 -564.322652619068 -0.000261064540 -564.322664193765 -0.000011574697 -564.323124403343 -0.000460209579 -564.323125458326 -0.000001054983 -564.323125457974 0.000000000353 -564.323125492416 -0.000000034442 -564.323125493535 -0.000000001119 -564.323125493557 -0.000000000021 -564.323125493570 -0.000000000013 -564.323125494 14 5.611371061792e+02 -3.235955709640e+03 1.147046409606e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242957. IVT= 129532 IEndB= 129532 NGot= 939524096 MDV= 774764980 LenX= 774764980 LenY= 774728439 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= 18145 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= 939523512 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168124652. 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= 18145 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= 7.43D-15 1.00D-09 XBig12= 1.24D+02 1.92D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 7.43D-15 1.00D-09 XBig12= 6.21D+00 2.61D-01. 117 vectors produced by pass 2 Test12= 7.43D-15 1.00D-09 XBig12= 1.48D-02 9.97D-03. 117 vectors produced by pass 3 Test12= 7.43D-15 1.00D-09 XBig12= 2.76D-06 1.30D-04. 43 vectors produced by pass 4 Test12= 7.43D-15 1.00D-09 XBig12= 1.17D-10 6.81D-07. 3 vectors produced by pass 5 Test12= 7.43D-15 1.00D-09 XBig12= 4.74D-15 5.49D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 514 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 167.364 -2.340 131.174 2.827 0.428 128.254 225.746 -0.690 214.403 1.611 2.857 220.093 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2458.900S 2017-04-26T15:39:47.000+02:00 -13.97137 -9.90674 -9.90664 -9.90532 -9.88601 -9.88518 -9.88171 -9.88106 -9.88102 -9.88040 -9.87983 -9.87848 -9.87761 -9.87231 -0.82234 -0.74167 -0.71151 -0.68287 -0.67142 -0.65401 -0.61399 -0.58507 -0.56769 -0.53315 -0.51413 -0.49424 -0.48442 -0.47588 -0.42654 -0.41943 -0.40729 -0.39500 -0.38050 -0.37712 -0.37223 -0.37127 -0.35890 -0.34977 -0.34504 -0.32933 -0.31837 -0.31558 -0.30683 -0.30015 -0.29081 -0.28516 -0.28231 -0.27312 -0.26917 -0.26602 -0.25942 -0.25782 -0.24587 -0.24313 -0.14404 0.08346 0.09240 0.09565 0.10018 0.10854 0.10904 0.11117 0.11256 0.12211 0.12310 0.12915 0.13149 0.14027 0.14875 0.15381 0.16248 0.16361 0.16699 0.17513 0.18016 0.18256 0.18937 0.19803 0.19936 0.20067 0.20487 0.20670 0.21111 0.21786 0.22276 0.22557 0.22853 0.23196 0.23779 0.24271 0.24933 0.26252 0.26875 0.27059 0.27708 0.29271 0.29973 0.30705 0.30805 0.31606 0.31725 0.32603 0.33412 0.34278 0.35852 0.37071 0.37227 0.37970 0.38688 0.39328 0.39868 0.40418 0.40675 0.42607 0.43414 0.44867 0.45981 0.47115 0.47855 0.48406 0.48655 0.49719 0.49852 0.52259 0.53296 0.54284 0.55200 0.58350 0.60501 0.62214 0.64216 0.71190 0.72580 0.76852 0.77974 0.83497 0.84275 0.85525 0.87912 0.90037 0.94524 0.95375 0.95481 0.96668 0.98254 0.98706 0.99568 1.01144 1.02232 1.05216 1.05948 1.07401 1.10331 1.11071 1.12037 1.12370 1.13416 1.14648 1.15162 1.15599 1.16625 1.17150 1.18834 1.19970 1.22311 1.24778 1.25746 1.27381 1.30799 1.35790 1.40798 1.42251 1.44098 1.46278 1.52406 1.61993 22.46693 22.50632 22.56674 22.58865 22.60763 22.61999 22.66332 22.66694 22.68064 22.68393 22.69873 22.70591 22.71328 31.57056 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 N 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 -0.092489 -0.001392 -0.422911 -0.437077 -0.422779 -0.405287 -0.405014 -0.383122 -0.366883 -0.345800 -0.432782 -0.362801 -0.349499 -0.397899 0.202575 0.173302 0.200575 0.185180 0.193435 0.225408 0.177859 0.195347 0.191266 0.187417 0.195590 0.196259 0.187043 0.209400 0.181518 0.184320 0.194275 0.204489 0.193266 0.176867 0.202161 0.201905 0.182074 0.185094 0.199108 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 N C C C C C C C C C C C C C -0.092489 0.201183 -0.049034 -0.058462 -0.019513 -0.018673 -0.022007 0.000180 0.024035 0.032795 -0.035027 0.016227 0.034481 -0.013696 0.00000 -8.94414755e-02 -1.82224336e-01 1.48434980e-01 1.67364252e+02 -2.34037338e+00 1.31173751e+02 2.82661651e+00 4.27534969e-01 1.28253579e+02 -20.7032 -16.9328 -7.1472 -0.0004 -0.0003 0.0004 20.7613 41.1642 65.9008 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 20.0062 37.1046 65.6574 98.6055 143.5989 171.6640 207.7278 230.3116 247.7072 266.2105 302.2330 316.8367 344.7790 368.4908 401.0029 425.5130 432.8566 462.1871 486.0811 562.6354 564.1802 712.4103 772.7599 785.9834 787.6786 807.1537 832.5698 842.4981 846.4048 876.5733 886.7354 893.6681 914.0175 952.6219 954.6394 967.0222 985.8090 1006.8071 1044.4544 1051.4295 1056.3253 1072.8408 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