Gaussian 09 GINC-KIMIK2072 CBGUSER 000052814 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 196.16319999999996 0 1 AuxInfo=1/0/N:15,16,14,12,13,9,10,11,6,7,8,4,5,3,1,2/E:(1,2)(4,5)(7,8)(10,11)(12,13)(15,16)/rA:46NNCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2s4;s3;s1;s2;s6;s7;s8;s10;s11;s9;s12;s13;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4193.inp" -scrdir="/scratch/" chk=000052814.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 000052814 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 2 2 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 3 4 7 3 5 8 6 17 5 18 19 20 21 9 22 23 10 24 25 11 26 27 14 28 29 12 30 31 13 32 33 15 34 35 16 36 37 38 39 40 41 42 43 44 45 46 1.4711 1.461 1.4569 1.4818 1.4715 1.4624 1.5262 1.0975 1.5171 1.0976 1.0942 1.0975 1.0957 1.5252 1.0973 1.0968 1.5278 1.0965 1.0979 1.5277 1.0973 1.0979 1.5203 1.0954 1.0957 1.5291 1.0958 1.0975 1.5292 1.0948 1.0977 1.5203 1.0962 1.0962 1.5204 1.0962 1.0963 1.0947 1.0946 1.0948 1.0947 1.0947 1.0945 1.0948 1.0947 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 3 3 5 1 1 1 2 2 6 1 1 1 5 5 18 2 2 2 4 4 20 3 3 3 9 9 22 1 1 1 10 10 24 2 2 2 11 11 26 6 6 6 14 14 28 7 7 7 12 12 30 8 8 8 13 13 32 10 10 10 15 15 34 11 11 11 16 16 36 9 9 9 38 38 39 12 12 12 41 41 42 13 13 13 44 44 45 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 4 7 7 5 8 8 2 6 17 6 17 17 5 18 19 18 19 19 4 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 14 28 29 28 29 29 12 30 31 30 31 31 13 32 33 32 33 33 15 34 35 34 35 35 16 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 104.1018 113.4046 112.0128 105.2012 111.4265 111.3449 107.0759 110.4791 108.8917 109.0213 111.6162 109.7287 101.213 112.4487 112.7754 110.5421 110.0849 109.5308 104.8648 108.4964 113.8941 110.187 112.1924 107.1649 111.297 109.8491 110.3445 109.5572 109.4152 106.2476 110.3256 109.5653 111.3699 108.7209 109.6238 107.1479 110.3241 109.2107 111.5337 108.3303 110.1771 107.1556 111.2857 111.1327 111.2043 107.7518 107.9199 107.3683 111.1806 111.1354 109.9809 107.5931 109.5188 107.322 111.1857 111.9731 109.7418 107.5339 109.2596 107.0148 111.5038 109.8445 109.9075 109.1962 109.057 107.2292 111.5107 109.8645 109.8757 109.2073 109.0302 107.2502 111.0195 110.2946 111.0222 108.0417 108.3165 108.0365 110.9948 111.0396 110.2547 108.3135 108.0774 108.053 110.9909 111.0447 110.249 108.3081 108.0858 108.055 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 7 7 7 3 3 3 7 7 7 3 3 3 4 4 4 5 5 5 8 8 8 3 3 3 8 8 8 3 3 3 5 5 5 1 1 1 2 2 2 17 17 17 1 1 1 18 18 18 19 19 19 3 3 3 22 22 22 23 23 23 1 1 1 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 8 8 8 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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 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 4 4 4 4 4 4 7 7 7 7 7 7 3 3 3 3 3 3 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 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 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 2 6 17 2 6 17 5 18 19 5 18 19 10 24 25 10 24 25 1 6 17 1 6 17 4 20 21 4 20 21 11 26 27 11 26 27 9 22 23 9 22 23 9 22 23 2 20 21 2 20 21 2 20 21 14 28 29 14 28 29 14 28 29 12 30 31 12 30 31 12 30 31 13 32 33 13 32 33 13 32 33 38 39 40 38 39 40 38 39 40 15 34 35 15 34 35 15 34 35 16 36 37 16 36 37 16 36 37 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 -28.7487 -147.3475 92.0778 -150.7435 90.6577 -29.9171 40.7565 -77.2103 158.333 163.6673 45.7005 -78.7562 178.8788 -61.4586 56.9054 61.4042 -178.9331 -60.5691 4.0172 123.5575 -115.0645 124.8017 -115.658 5.72 21.2711 -96.4567 144.2968 -99.567 142.7052 23.4587 64.2909 -176.7482 -58.5 -178.5942 -59.6333 58.6149 58.2612 -63.2522 179.9333 -59.1455 179.3412 62.5266 178.3345 56.8212 -59.9934 -38.6573 77.9133 -162.7737 80.6837 -162.7457 -43.4326 -158.1751 -41.6046 77.7085 -178.907 61.0005 -58.5529 -57.2237 -177.3162 63.1304 58.8819 -61.2106 179.2361 179.1309 -61.046 57.6536 58.9589 178.782 -62.5184 -57.8706 61.9526 -179.3478 179.1309 -60.551 58.1372 59.6353 179.9535 -61.3584 -57.288 63.0302 -178.2816 60.3908 -179.8836 -60.163 -177.5366 -57.811 61.9096 -61.8822 57.8434 177.5641 178.5561 -60.2521 57.4972 56.6495 177.8413 -64.4094 -59.6971 61.4947 179.244 178.5533 -60.2227 57.5452 55.6444 176.8684 -65.3637 -60.1703 61.0537 178.8216 60.0509 -60.4942 179.7791 -61.5177 177.9372 58.2105 -178.3955 61.0594 -58.6672 60.0295 -60.5095 179.762 -61.5762 177.8847 58.1562 -178.4703 60.9907 -58.7378 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 272 276 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 46 46 46 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= 12246 NPrTT= 59766 LenC2= 11029 LenP2D= 34744. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 2.20D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 272 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00162 0.00334 0.00376 0.00384 0.00395 0.00410 0.00435 0.00490 0.00497 0.00497 0.00539 0.00881 0.00909 0.02030 0.02104 0.03435 0.03554 0.03572 0.03573 0.03575 0.03585 0.03640 0.04185 0.04385 0.04608 0.04828 0.04851 0.04868 0.04875 0.04880 0.04906 0.05069 0.05424 0.05539 0.05545 0.05549 0.05557 0.05582 0.05611 0.05622 0.05645 0.05800 0.06173 0.06929 0.07610 0.07880 0.08085 0.08321 0.08335 0.08395 0.08400 0.08536 0.08702 0.09409 0.09489 0.10364 0.12183 0.12188 0.12215 0.12240 0.12242 0.12356 0.12858 0.12925 0.13087 0.15615 0.15986 0.15998 0.15999 0.16000 0.16001 0.16003 0.16016 0.16053 0.16139 0.16799 0.18122 0.20012 0.21739 0.21783 0.21903 0.21909 0.21966 0.21983 0.22499 0.24357 0.27902 0.29019 0.29508 0.29528 0.29660 0.29688 0.30030 0.30208 0.30320 0.30354 0.31306 0.32770 0.33399 0.33798 0.33905 0.33928 0.33948 0.33961 0.33974 0.34024 0.34041 0.34056 0.34091 0.34100 0.34106 0.34109 0.34117 0.34143 0.34165 0.34193 0.34226 0.34262 0.34270 0.34271 0.34273 0.34278 0.34283 0.34290 0.34298 0.34302 0.34348 0.34428 0.35891 0.36875 0.37528 0.39311 RFO step: Lambda=-2.78975150D-08. 1 2 0.00123493 0.00000066 0.00000094 0.00000089 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 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 D124 D125 D126 2.85257 2.80307 2.79059 2.83270 2.82605 2.80809 2.92244 2.12025 2.91810 2.11753 2.08708 2.09021 2.08481 2.91462 2.09963 2.09620 2.91436 2.09326 2.12467 2.91686 2.09258 2.11953 2.91669 2.09229 2.09128 2.92092 2.09511 2.09356 2.92063 2.09595 2.09317 2.91781 2.09617 2.09679 2.91799 2.09646 2.09698 2.09237 2.09016 2.09209 2.09052 2.09099 2.08921 2.09061 2.09093 2.08928 1.87404 1.98823 2.02051 1.85593 1.99217 2.00513 1.84720 1.94320 1.91658 1.97892 1.88812 1.88872 1.76447 1.96415 1.94117 1.93554 1.96786 1.89010 1.82396 1.91801 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-0.00061 -0.00047 -0.00045 -0.00052 -0.00059 -0.00057 -0.00064 -0.00003 -0.00003 -0.00001 -0.00006 -0.00005 -0.00003 0.00004 0.00005 0.00007 -0.00022 -0.00020 -0.00025 -0.00022 -0.00020 -0.00025 -0.00022 -0.00020 -0.00025 -0.00064 -0.00061 -0.00066 -0.00064 -0.00061 -0.00067 -0.00065 -0.00062 -0.00068 0.00033 0.00036 0.00036 0.00031 0.00034 0.00034 0.00038 0.00041 0.00041 0.00001 0.00002 0.00002 0.00000 0.00001 0.00001 0.00005 0.00006 0.00007 2.85257 2.80307 2.79061 2.83287 2.82638 2.80828 2.92234 2.12015 2.91802 2.11751 2.08708 2.09016 2.08477 2.91470 2.09964 2.09622 2.91436 2.09326 2.12464 2.91682 2.09258 2.11950 2.91652 2.09229 2.09130 2.92086 2.09513 2.09356 2.92058 2.09597 2.09317 2.91778 2.09618 2.09680 2.91794 2.09647 2.09699 2.09238 2.09016 2.09211 2.09052 2.09100 2.08920 2.09062 2.09094 2.08927 1.87401 1.98835 2.02053 1.85564 1.99191 2.00472 1.84733 1.94325 1.91657 1.97884 1.88805 1.88870 1.76446 1.96411 1.94112 1.93560 1.96793 1.89008 1.82394 1.91773 1.93506 1.91238 1.97629 1.89738 1.98993 1.89569 1.88446 1.91403 1.91208 1.86323 1.97258 1.88521 1.94207 1.89555 1.90149 1.86316 1.96549 1.87531 1.96476 1.89046 1.89583 1.86807 1.96483 1.88819 1.89350 1.92094 1.92465 1.86879 1.96343 1.91660 1.89541 1.90195 1.92063 1.86318 1.96253 1.91735 1.89274 1.90390 1.92358 1.86101 1.96757 1.90729 1.90853 1.91126 1.91049 1.85532 1.96729 1.90706 1.90922 1.91129 1.91072 1.85488 1.94045 1.94444 1.94035 1.87952 1.87645 1.87958 1.93691 1.93649 1.94629 1.87795 1.88215 1.88132 1.93688 1.93636 1.94693 1.87731 1.88191 1.88168 -0.31416 -2.47180 1.71995 -2.57571 1.54984 -0.54160 0.59911 -1.46664 2.69229 2.84230 0.77655 -1.34771 -2.96611 -0.86856 1.17107 1.13137 -3.05427 -1.01464 -0.12018 2.01489 -2.17348 2.10815 -2.03997 0.05485 0.49000 -1.56044 2.62495 -1.73071 2.50204 0.40424 1.25307 -2.94980 -0.89744 -2.88066 -0.80035 1.25201 1.11244 -1.02741 -3.04167 -0.96842 -3.10828 1.16066 -3.06288 1.08045 -0.93380 -0.66683 1.38729 -2.77457 1.41946 -2.80962 -0.68829 -2.74078 -0.68666 1.43466 -3.13830 1.01830 -1.00332 -1.00851 -3.13510 1.12647 1.03108 -1.09550 -3.11712 3.08011 -1.08161 0.94979 0.98849 3.10995 -1.14183 -1.03470 1.08677 3.11817 3.09275 -1.06654 0.96116 1.02128 -3.13801 -1.11031 -1.00194 1.12196 -3.13352 1.04428 3.14088 -1.04569 -3.13099 -1.03439 1.06223 -1.07304 1.02356 3.12018 3.11232 -1.04132 0.98288 0.98253 3.11208 -1.14691 -1.05490 1.07465 3.09885 3.12287 -1.03110 0.99283 0.99134 3.12056 -1.13870 -1.04629 1.08293 3.10686 1.03704 -1.04991 3.13583 -1.09026 3.10597 1.00852 -3.11781 1.07842 -1.01903 1.03891 -1.04715 3.13779 -1.08793 3.10921 1.01096 -3.11509 1.08204 -1.01621 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000006 0.006125 0.001235 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.355693e-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 1 1 1 2 2 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 3 4 7 3 5 8 6 17 5 18 19 20 21 9 22 23 10 24 25 11 26 27 14 28 29 12 30 31 13 32 33 15 34 35 16 36 37 38 39 40 41 42 43 44 45 46 1.5095 1.4833 1.4767 1.499 1.4955 1.486 1.5465 1.122 1.5442 1.1206 1.1044 1.1061 1.1032 1.5424 1.1111 1.1093 1.5422 1.1077 1.1243 1.5435 1.1073 1.1216 1.5434 1.1072 1.1067 1.5457 1.1087 1.1079 1.5455 1.1091 1.1077 1.544 1.1092 1.1096 1.5441 1.1094 1.1097 1.1072 1.1061 1.1071 1.1063 1.1065 1.1056 1.1063 1.1065 1.1056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 3 3 5 1 1 1 2 2 6 1 1 1 5 5 18 2 2 2 4 4 20 3 3 3 9 9 22 1 1 1 10 10 24 2 2 2 11 11 26 6 6 6 14 14 28 7 7 7 12 12 30 8 8 8 13 13 32 10 10 10 15 15 34 11 11 11 16 16 36 9 9 9 38 38 39 12 12 12 41 41 42 13 13 13 44 44 45 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 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109.2673 109.3889 109.5077 109.4765 106.2796 111.1775 111.4031 111.1715 107.6919 107.5161 107.6952 110.9755 110.9531 111.5127 107.6005 107.8392 107.7923 110.9728 110.9447 111.5512 107.564 107.8255 107.8128 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 7 7 7 3 3 3 7 7 7 3 3 3 4 4 4 5 5 5 8 8 8 3 3 3 8 8 8 3 3 3 5 5 5 1 1 1 2 2 2 17 17 17 1 1 1 18 18 18 19 19 19 3 3 3 22 22 22 23 23 23 1 1 1 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 8 8 8 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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 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 4 4 4 4 4 4 7 7 7 7 7 7 3 3 3 3 3 3 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 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 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 2 6 17 2 6 17 5 18 19 5 18 19 10 24 25 10 24 25 1 6 17 1 6 17 4 20 21 4 20 21 11 26 27 11 26 27 9 22 23 9 22 23 9 22 23 2 20 21 2 20 21 2 20 21 14 28 29 14 28 29 14 28 29 12 30 31 12 30 31 12 30 31 13 32 33 13 32 33 13 32 33 38 39 40 38 39 40 38 39 40 15 34 35 15 34 35 15 34 35 16 36 37 16 36 37 16 36 37 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 -18.0197 -141.6417 98.5273 -147.5915 88.7865 -31.0445 34.3256 -84.0306 154.2531 162.8416 44.4854 -77.2309 -169.9748 -49.7952 67.0681 64.7986 -175.0218 -58.1585 -6.8556 115.4685 -124.5002 120.8729 -116.8029 3.2283 28.0439 -89.4426 150.3571 -99.2435 143.2701 23.0697 71.7901 -169.0131 -51.4235 -164.9998 -45.803 71.7866 63.7135 -58.8917 -174.2998 -55.5026 -178.1078 66.4841 -175.5141 61.8807 -53.5274 -38.1843 79.5255 -158.9531 81.3528 -160.9374 -39.416 -157.0149 -39.3051 82.2164 -179.8125 58.3473 -57.4888 -57.7854 -179.6256 64.5383 59.0788 -62.7614 -178.5975 176.5095 -61.9413 54.4561 56.6679 178.2171 -65.3855 -59.2514 62.2978 178.6952 177.234 -61.0773 55.1056 58.5424 -179.7689 -63.586 -57.3728 64.3159 -179.5012 59.8347 179.9607 -59.9132 -179.3893 -59.2633 60.8628 -61.4831 58.6429 178.769 178.3352 -59.652 56.3291 56.3074 178.3201 -65.6988 -60.4284 61.5843 177.5654 178.9637 -59.0426 56.9231 56.8365 178.8302 -65.2041 -59.9108 62.0829 178.0486 59.3994 -60.1761 179.6491 -62.4852 177.9392 57.7644 -178.6591 61.7653 -58.4095 59.5243 -59.9982 179.7807 -62.3336 178.1439 57.9228 -178.4845 61.993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 196.16319999999996 AuxInfo=1/0/N:15,16,14,12,13,9,10,11,6,7,8,4,5,3,1,2/E:(1,2)(4,5)(7,8)(10,11)(12,13)(15,16)/rA:46NNCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2s4;s3;s1;s2;s6;s7;s8;s10;s11;s9;s12;s13;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.374873 0.000000 1.471081 1.481809 0.000000 1.461038 2.369018 2.312152 0.000000 2.301789 1.471493 2.346173 1.517090 0.000000 2.462559 2.449291 1.526156 3.610784 3.457847 0.000000 1.456916 3.643292 2.447319 2.419277 3.632702 3.248289 0.000000 3.465334 1.462392 2.432608 3.224212 2.422887 3.457346 4.458874 0.000000 2.931048 2.917046 2.519153 3.901078 3.518862 1.525175 3.968304 4.220355 0.000000 2.450148 4.767403 3.789178 2.908107 4.328414 4.541618 1.527827 5.662791 4.911279 0.000000 4.308179 2.454494 2.943380 4.478038 3.774989 3.443805 5.123854 1.527736 4.445478 6.520561 0.000000 3.805850 6.089359 4.968778 4.316777 5.772368 5.622608 2.522059 6.838261 6.150804 1.529149 7.554397 0.000000 5.619490 3.810886 4.340866 5.608403 4.944515 4.929428 6.291342 2.522063 5.972725 7.666381 1.529151 8.587440 0.000000 4.327503 4.321720 3.870492 5.399719 5.016127 2.514161 5.145863 5.500105 1.520312 6.040709 5.422459 7.126618 6.900471 0.000000 4.970723 7.267929 6.275067 5.245724 6.719105 6.935447 3.875656 8.070707 7.259750 2.520718 8.917662 1.520315 9.951175 8.209151 0.000000 6.659802 4.975252 5.278646 6.879776 6.257209 5.526488 7.216328 3.875752 6.636036 8.677297 2.520879 9.487777 1.520383 7.296617 10.923787 0.000000 2.100990 2.144424 1.097525 2.820606 3.073587 2.159759 2.498795 2.447076 3.467979 3.976816 2.687300 4.909763 3.870837 4.667521 6.319480 4.736676 0.000000 2.136367 2.793394 2.726743 1.097596 2.162144 4.199983 2.612695 3.159691 4.773749 3.135190 4.420694 4.305064 5.316132 6.263637 5.266627 6.631924 2.818559 0.000000 2.137649 3.308593 3.280238 1.094166 2.153800 4.404242 2.866884 4.230150 4.413900 2.769304 5.535724 4.209703 6.659323 5.859239 4.845421 7.956510 3.856960 1.790225 0.000000 2.692342 2.096266 2.887704 2.157558 1.097454 3.604761 4.102838 3.274989 3.184608 4.622969 4.481063 6.137468 5.744222 4.596548 6.968948 6.980711 3.823870 3.056493 2.386207 0.000000 3.281337 2.161472 3.268430 2.181249 1.095695 4.447506 4.486329 2.519135 4.534687 5.082371 4.012901 6.479606 4.918715 6.000994 7.342770 6.346738 3.802512 2.436290 2.638611 1.764854 0.000000 2.740208 3.404682 2.161133 4.110384 4.295251 1.097313 3.032216 4.325262 2.156552 4.303339 4.208875 5.152484 5.602403 2.732229 6.504444 6.056359 2.472837 4.629752 4.832035 4.464585 5.316629 0.000000 3.414410 2.721217 2.167053 4.405073 4.010063 1.096829 4.173489 3.373547 2.154378 5.553262 2.907547 6.573322 4.332621 2.742987 7.938714 4.713822 2.500284 4.873361 5.290050 4.216538 4.866331 1.755169 0.000000 2.096413 4.116923 2.712551 3.365407 4.377923 3.002372 1.096525 4.970484 3.798407 2.147563 5.355002 2.738672 6.570457 4.716920 4.157418 7.298539 2.715652 3.640844 3.830990 4.740248 5.322631 2.433174 3.900380 0.000000 2.119850 3.816668 2.705679 2.702075 3.912846 3.738145 1.097920 4.275359 4.719624 2.160182 4.887120 2.744437 5.848749 5.924719 4.152187 6.774081 2.318796 2.433997 3.307875 4.616179 4.594159 3.556400 4.479064 1.765702 0.000000 4.272770 2.097292 3.379723 3.764471 2.661075 4.318339 5.377188 1.097286 4.826161 6.456648 2.142995 7.701984 2.738466 6.079695 8.846540 4.154976 3.528662 3.722258 4.632154 3.381313 2.357745 5.273314 4.185299 5.960110 5.228542 0.000000 3.458162 2.126672 2.695523 3.039404 2.688543 3.991385 4.184271 1.097937 4.904017 5.320883 2.167154 6.371107 2.748418 6.251478 7.584598 4.158599 2.391470 2.608126 4.047771 3.725907 2.654070 4.684906 4.049538 4.821879 3.768459 1.766416 0.000000 3.316298 2.588230 2.789253 3.914643 3.124620 2.175055 4.585383 3.861263 1.095444 5.498066 4.202594 6.853516 5.692987 2.127651 7.915290 6.452042 3.796080 4.801844 4.419366 2.645550 4.002985 3.075108 2.513160 4.621182 5.253945 4.241946 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3.497351 2.178446 2.752430 3.232802 2.918200 4.083506 4.190997 1.121607 5.059059 5.478476 2.178482 6.511625 2.782228 6.421180 7.830217 4.217254 2.374547 2.828898 4.292306 3.949758 2.924238 4.749106 4.112652 4.690213 3.762619 1.792142 0.000000 3.460776 2.685554 2.807018 4.009225 3.161769 2.161218 4.730373 3.955784 1.107190 5.659996 4.262249 7.002965 5.773284 2.186365 8.095776 6.524680 3.794868 4.935959 4.502433 2.645159 4.013298 3.085186 2.509357 4.715562 5.442483 4.377526 4.807629 0.000000 2.730262 3.348490 2.804938 3.587780 3.429675 2.164827 3.731962 4.797533 1.106658 4.334320 5.356212 5.626342 6.893100 2.188698 6.585359 7.737093 3.834188 4.624554 3.806857 2.891921 4.481085 2.528428 3.084859 3.660715 4.692166 5.373581 5.350383 1.780468 0.000000 2.798166 4.969033 4.247642 2.805004 4.319878 5.164532 2.183325 5.816462 5.563857 1.108684 7.003530 2.175475 8.091815 6.797032 2.781178 9.337314 4.519689 2.888115 2.421707 4.654185 4.949276 5.003694 6.152215 3.088445 2.529836 6.375088 5.420869 6.013735 4.815609 0.000000 2.721658 5.080749 4.085726 3.398931 4.641997 4.464321 2.167026 6.214704 4.637714 1.107865 7.187461 2.188644 8.479583 5.601994 2.830002 9.563513 4.554290 3.940503 3.074937 4.668250 5.535106 4.090434 5.537028 2.518850 3.094609 6.890245 6.064883 5.322218 3.782221 1.778944 0.000000 4.287043 2.792016 2.853974 4.784123 4.247473 3.228027 4.929432 2.185351 4.404743 6.448568 1.109129 7.362318 2.177123 5.306587 8.837698 2.786838 2.343865 4.814093 5.865107 4.902223 4.638907 3.864228 2.583539 4.859044 4.757183 3.087324 2.539230 4.273191 5.149688 6.794029 6.832682 0.000000 4.895264 2.723287 3.499402 5.093321 4.040374 3.731201 5.923089 2.166007 4.348435 7.333942 1.107659 8.476101 2.190529 5.213767 9.858923 2.828020 3.516485 5.301550 6.083994 4.472729 4.228221 4.676402 3.074479 5.987199 5.928672 2.500623 3.088607 3.793218 5.173217 7.552412 7.556584 1.777695 0.000000 4.160880 6.443303 5.133004 5.102584 6.426142 5.422882 2.806825 7.256674 6.114052 2.179856 7.951017 1.109246 9.059027 6.847717 2.181350 9.950854 5.072997 5.232547 5.118107 6.723064 7.293305 4.656695 6.279084 2.551478 3.155309 8.135689 6.850563 6.972674 5.556276 3.090947 2.528588 7.318777 8.516582 0.000000 4.179614 6.314748 5.217534 4.706285 6.170562 5.968106 2.781780 6.871096 6.810612 2.180990 7.729903 1.109573 8.639320 7.823277 2.181031 9.671655 4.986794 4.468688 4.748879 6.692545 6.833987 5.431349 6.777254 3.070217 2.552416 7.661621 6.238165 7.481187 6.282224 2.542023 3.100662 7.223292 8.460196 1.775583 0.000000 6.283013 4.168054 5.125567 6.049589 5.121789 5.877551 7.140855 2.801607 6.650136 8.510294 2.179677 9.554235 1.109401 7.683576 10.916582 2.181565 4.814747 5.810491 7.052244 5.857461 4.806280 6.727814 5.352560 7.429230 6.780923 2.556487 3.118541 6.069327 7.303393 8.498115 8.982499 3.092356 2.534084 9.774936 9.278042 0.000000 5.792267 4.187093 4.688296 5.752294 5.250434 5.564080 6.313178 2.786856 6.676858 7.728306 2.181454 8.552283 1.109672 7.744995 9.971522 2.181365 4.021359 5.325282 6.823202 6.159248 5.129930 6.185031 5.089065 6.534663 5.754843 3.098497 2.535150 6.368736 7.269639 7.793846 8.352543 2.541042 3.102460 8.727917 8.136029 1.775484 0.000000 4.669737 5.117805 4.282414 5.873578 5.714932 2.836464 5.194953 6.315411 2.200668 5.901744 6.285134 6.777536 7.771819 1.107235 7.797163 8.166193 4.941187 6.773578 6.226501 5.297420 6.753531 2.613231 3.174715 4.566780 6.096411 7.058669 6.901349 3.113223 2.556251 6.698500 5.326102 5.757710 5.958962 6.286163 7.453681 8.386578 8.243740 0.000000 5.171743 5.135296 4.785666 6.034655 5.518974 3.531202 6.073673 6.401561 2.202630 6.711174 6.465770 7.833093 7.963331 1.106068 8.749471 8.426103 5.669966 7.050188 6.281445 4.829172 6.436986 3.815997 3.821124 5.716257 7.000552 6.900731 7.187621 2.541906 2.540996 7.299142 6.048838 6.224610 5.906791 7.531686 8.542474 8.368658 8.591967 1.787095 0.000000 5.131768 4.708328 4.284598 6.138394 5.554500 2.836924 5.955669 5.700100 2.200481 6.936405 5.382229 7.961432 6.797177 1.107088 9.112308 7.028043 4.913005 6.988661 6.672366 5.161895 6.447958 3.161469 2.622979 5.453712 6.693918 6.329573 6.488550 2.549147 3.114456 7.606645 6.512841 4.990330 4.807505 7.572524 8.492820 7.334355 7.461065 1.785913 1.787014 0.000000 5.246424 7.636025 6.591972 5.738305 7.131743 6.947290 4.278123 8.639170 7.168903 2.835189 9.616378 2.197899 10.800210 7.923901 1.106256 11.870683 6.847424 5.990388 5.241750 7.196382 7.905365 6.363616 7.974048 4.464216 4.806004 9.317094 8.302219 7.924522 6.293857 3.131474 2.642693 9.181925 10.087706 2.549596 3.107586 11.345186 10.516535 7.431007 8.311881 8.858016 0.000000 5.266390 7.532239 6.662122 5.393672 6.907813 7.386404 4.264567 8.320114 7.779634 2.841029 9.436249 2.197802 10.450957 8.789485 1.106504 11.637822 6.785637 5.337997 4.888323 7.175350 7.488314 6.955870 8.376787 4.782618 4.432829 8.908640 7.804954 8.383539 6.952369 2.595684 3.203574 9.107494 10.043403 3.107596 2.544189 10.920641 10.029572 8.450296 9.247713 9.664503 1.785615 0.000000 6.024497 8.369179 7.254908 6.518053 8.008544 7.746473 4.765406 9.144131 8.268893 3.536786 10.054701 2.204153 11.072954 9.066794 1.105562 12.100748 7.239413 6.489103 6.196401 8.285494 8.713214 7.083953 8.671341 4.902514 4.920067 9.883410 8.614099 9.041535 7.527620 3.802800 3.840840 9.542368 10.679324 2.526970 2.530523 11.687059 10.627690 8.528892 9.604909 9.895025 1.787573 1.787240 0.000000 7.265983 5.248524 5.823490 7.499584 6.559972 5.954722 8.047859 4.276383 6.742259 9.547860 2.835796 10.493873 2.197987 7.313090 11.963301 1.106306 5.469908 7.482476 8.547255 7.084936 6.581803 6.690927 5.048508 7.988619 7.830939 4.453344 4.792000 6.280594 7.664594 9.807302 9.895716 3.140686 2.641486 10.449746 10.305600 2.548773 3.107864 7.958641 8.051034 6.635287 12.305385 12.184588 12.668933 0.000000 6.845857 5.265692 5.443063 7.261869 6.662823 5.647579 7.321319 4.267650 6.772525 8.855917 2.839144 9.587243 2.197758 7.382339 11.104501 1.106474 4.784802 7.110819 8.359514 7.339561 6.823665 6.145683 4.771003 7.162127 6.957811 4.787095 4.432718 6.575383 7.635661 9.201744 9.326735 2.599712 3.196233 9.474250 9.286293 3.107757 2.545881 7.811670 8.288423 6.780567 11.543607 11.389634 11.694955 1.785215 0.000000 7.884787 6.029062 6.555728 7.998900 7.253115 6.984568 8.475051 4.766340 7.980447 9.966014 3.536869 10.774516 2.204750 8.710698 12.249717 1.105598 5.966246 7.729134 9.075974 7.976915 7.141664 7.621605 6.180408 8.496385 8.024751 4.910691 4.902191 7.588952 8.802550 10.146672 10.488813 3.807125 3.841003 10.799375 10.404873 2.528751 2.530326 9.268419 9.523350 8.124413 12.737388 12.404003 12.878635 1.787485 1.787478 0.000000 0.6112395 0.2181164 0.1898740 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= 211 211 211 212 212 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 12246 NPrTT= 59766 LenC2= 10907 LenP2D= 34153. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 2.69D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 211 211 211 211 211 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -659.563917524308 -659.709697650175 -0.145780125867 -660.013368522329 -0.303670872154 -660.012875479071 0.000493043259 -660.016318203224 -0.003442724153 -660.016382926068 -0.000064722845 -660.016389391493 -0.000006465425 -660.016704135596 -0.000314744103 -660.016704926514 -0.000000790919 -660.016704898332 0.000000028182 -660.016704959387 -0.000000061055 -660.016704960501 -0.000000001114 -660.016704960655 -0.000000000154 -660.016704960671 -0.000000000016 -660.016704961 14 6.575822232292e+02 -3.944157820971e+03 1.420591834335e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063507. IVT= 166482 IEndB= 166482 NGot= 402653184 MDV= 106986498 LenX= 106986498 LenY= 106937657 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.58562713e-01 8.33264599e-01 1.16527320e-02 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 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 -0.005585746 0.002655664 -0.004715499 0.003559741 0.008200879 -0.005539040 0.005523731 -0.024237371 0.009507825 -0.004547313 -0.006439408 -0.017735190 -0.002610708 -0.008460073 -0.016777088 -0.003545323 -0.001875462 -0.000205516 -0.010336272 -0.011884246 -0.003565761 0.011540027 -0.008574400 0.006340951 -0.000450289 -0.009605889 0.001614610 -0.002803059 0.003865075 0.009890713 0.007488405 0.010023912 -0.003493645 -0.000620399 -0.002111719 -0.002276924 -0.000104871 -0.002684075 0.000994360 0.000649528 -0.005727639 0.000785689 -0.005290945 0.001778596 0.002817439 0.005198638 0.003200944 0.001779217 0.006155760 0.012611833 0.007261487 -0.000394763 0.014340129 0.002326289 -0.006817004 0.001387469 -0.001028356 -0.004274278 -0.004407783 -0.003730490 0.006009591 0.003970587 -0.001313987 -0.005976099 -0.000841495 0.007019303 0.006441150 0.001552452 0.000786866 0.000476143 -0.004126647 0.005608679 0.004299256 0.014563508 0.004220210 0.002674985 -0.000681221 -0.005630010 -0.003922104 0.014079054 0.003642517 0.003878176 0.006290769 -0.005185592 -0.005461594 0.005875866 -0.002177216 0.001624490 0.003102676 -0.006229538 0.000027800 -0.005969045 -0.002220597 -0.005774282 -0.001602697 0.005354524 0.000828947 -0.006119248 -0.002151581 0.000993385 -0.003820839 0.007210746 0.003862302 0.006565734 0.003356667 0.003168731 0.001644741 -0.007428477 -0.004067010 0.007297839 -0.000686765 -0.003860128 -0.002032359 0.006881293 -0.000905691 -0.007431503 -0.003046048 0.006944722 -0.002136525 0.003509167 -0.003248025 -0.005925816 -0.002656628 -0.000995245 0.003923357 -0.006228662 -0.006836208 0.002729067 0.003218923 0.003684099 -0.006241530 0.000215367 -0.002958030 -0.000937866 0.006763483 0.006355781 0.004214705 0.002916283 0.024237371 0.006099110 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -660.034038974199 -660.034049339331 -0.000010365132 -660.034049247801 0.000000091530 -660.034049408047 -0.000000160246 -660.034049410685 -0.000000002637 -660.034049411289 -0.000000000604 -660.034049411249 0.000000000040 -660.034049411 7 6.563733617591e+02 -3.886005378947e+03 1.392305055130e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063507. IVT= 166482 IEndB= 166482 NGot= 402653184 MDV= 106986498 LenX= 106986498 LenY= 106937657 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= 24310 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 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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 1.15941 0.83080 0.82735 0.79013 0.93622 1.16882 0.90321 0.12233 0.33870 0.06045 1.15941 0.83084 0.82849 0.77810 0.99468 1.12696 0.88369 0.17818 0.30952 0.04083 1.17448 0.81397 0.73861 0.60118 0.76244 0.92680 0.84944 0.00857 0.11365 0.02338 1.17435 0.81420 0.73426 0.61648 0.90916 0.89471 0.82522 0.14152 0.16838 0.10324 1.17434 0.81414 0.73399 0.64481 0.84613 0.94084 0.84209 0.10102 0.22395 0.12663 1.17433 0.81411 0.72921 0.61801 0.91273 0.85792 0.88081 0.17561 0.01302 0.16546 1.17435 0.81419 0.73256 0.62783 0.85172 0.90585 0.86762 0.05799 0.19661 0.13609 1.17437 0.81415 0.73445 0.62570 0.85358 0.84072 0.92255 0.08517 0.14702 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0.51148 0.27632 0.51134 0.28198 0.51084 0.27716 0.51086 0.28034 0.51138 0.27299 0.51078 0.27692 0.51086 0.27978 0.51140 0.27374 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 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 -0.137432 -0.130698 -0.012518 -0.381524 -0.447963 -0.341205 -0.364806 -0.385606 -0.343999 -0.367882 -0.344590 -0.345363 -0.343917 -0.708306 -0.693570 -0.693775 0.189206 0.177985 0.226781 0.229462 0.208783 0.176633 0.190207 0.206631 0.168726 0.202661 0.173304 0.216025 0.213572 0.199759 0.205352 0.190722 0.206390 0.193136 0.190257 0.191380 0.190115 0.204233 0.212206 0.206677 0.212003 0.208794 0.215627 0.212300 0.209362 0.214864 0.00000 -9.33523096e-02 7.14338954e-01 -1.23707391e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2373 1.8157 -0.0314 1.8314 -102.7948 -105.7710 -100.8946 0.9233 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-0.000001654 -0.000008825 0.000000976 0.000001033 0.000009403 -0.000001818 0.000000730 0.000007628 -0.000003119 -0.000003750 0.000008816 -0.000005559 196.16319999999996 AuxInfo=1/0/N:15,16,14,12,13,9,10,11,6,7,8,4,5,3,1,2/E:(1,2)(4,5)(7,8)(10,11)(12,13)(15,16)/rA:46NNCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2s4;s3;s1;s2;s6;s7;s8;s10;s11;s9;s12;s13;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000052814 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C14H30N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 196.16319999999996 0 1 AuxInfo=1/0/N:15,16,14,12,13,9,10,11,6,7,8,4,5,3,1,2/E:(1,2)(4,5)(7,8)(10,11)(12,13)(15,16)/rA:46NNCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2s4;s3;s1;s2;s6;s7;s8;s10;s11;s9;s12;s13;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19007.inp" -scrdir="/scratch/" chk=000052814-Freq.chk nprocshared=4 mem=3GB #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 000052814 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000207 0.000042 0.096650 0.025520 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.356826e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1177.2929121890 220 504 220 64 64 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 46 46 46 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 0 196.16319999999996 AuxInfo=1/0/N:15,16,14,12,13,9,10,11,6,7,8,4,5,3,1,2/E:(1,2)(4,5)(7,8)(10,11)(12,13)(15,16)/rA:46NNCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2s4;s3;s1;s2;s6;s7;s8;s10;s11;s9;s12;s13;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.400133 0.000000 1.509513 1.499000 0.000000 1.483318 2.403708 2.411664 0.000000 2.338045 1.495483 2.396789 1.544192 0.000000 2.523696 2.545334 1.546487 3.688236 3.499237 0.000000 1.476716 3.677717 2.503349 2.507056 3.712702 3.308861 0.000000 3.508928 1.485979 2.505446 3.314712 2.512939 3.604295 4.504831 0.000000 3.102283 3.057778 2.590715 4.015998 3.578056 1.542350 4.140584 4.379177 0.000000 2.518063 4.885838 3.875864 3.099762 4.519045 4.550435 1.542216 5.812160 5.037472 0.000000 4.504223 2.520980 3.151907 4.673721 3.865671 3.734292 5.364266 1.543535 4.651111 6.815296 0.000000 3.887294 6.207633 5.059967 4.538118 5.982646 5.624558 2.567327 6.987068 6.267833 1.545685 7.865702 0.000000 5.816851 3.892801 4.561709 5.820926 5.062160 5.233945 6.538236 2.567567 6.195102 7.983688 1.545529 8.930898 0.000000 4.509751 4.498794 3.961581 5.531264 5.102735 2.566876 5.325750 5.699825 1.543444 6.134815 5.673033 7.197507 7.172595 0.000000 5.090060 7.449925 6.404726 5.520066 7.001249 6.941252 3.947216 8.296990 7.374512 2.572499 9.280222 1.544040 10.355761 8.250284 0.000000 6.955369 5.092801 5.572135 7.164407 6.396074 5.912502 7.597511 3.947913 6.893209 9.104195 2.572186 9.960655 1.544136 7.605802 11.441810 0.000000 2.164619 2.134340 1.121988 3.000519 3.174980 2.176070 2.585994 2.474851 3.534056 4.110626 2.879102 5.045059 4.087792 4.740536 6.501872 5.040515 0.000000 2.174864 2.848085 2.902242 1.120551 2.207853 4.367801 2.720778 3.269007 4.952839 3.340079 4.679343 4.563068 5.591021 6.466107 5.571394 7.001206 3.101401 0.000000 2.146150 3.369225 3.354723 1.104436 2.218864 4.428113 2.932416 4.354987 4.478538 2.958200 5.736884 4.434896 6.887084 5.928441 5.136102 8.245003 4.021387 1.803433 0.000000 2.737515 2.141416 2.895182 2.179935 1.106094 3.574759 4.181539 3.373742 3.169369 4.804051 4.540083 6.331476 5.834172 4.609542 7.234777 7.068942 3.879720 3.098507 2.442265 0.000000 3.321130 2.151659 3.323667 2.223730 1.103236 4.494177 4.580766 2.577398 4.580614 5.322855 4.028475 6.751147 4.967779 6.073827 7.710198 6.398026 3.913774 2.478477 2.752388 1.795324 0.000000 2.749584 3.482534 2.173256 4.149282 4.315232 1.111079 3.037080 4.467325 2.183315 4.196206 4.560603 5.040240 5.979587 2.798257 6.371773 6.570028 2.501533 4.769933 4.796430 4.411187 5.351122 0.000000 3.462137 2.831308 2.163455 4.498978 4.083189 1.109263 4.196038 3.531335 2.180517 5.545862 3.197896 6.536422 4.638087 2.806009 7.916625 5.087558 2.434605 5.053248 5.345318 4.231649 4.942530 1.782031 0.000000 2.102242 4.073013 2.654830 3.430679 4.405593 2.972110 1.107704 4.912273 3.935499 2.166896 5.487214 2.770982 6.704769 4.875598 4.221764 7.577149 2.629154 3.729897 3.899842 4.776483 5.358095 2.362121 3.796149 0.000000 2.156265 3.875090 2.847481 2.793453 4.009421 3.911844 1.124325 4.338169 4.960239 2.183679 5.190420 2.803546 6.155509 6.186668 4.230013 7.243125 2.519200 2.541081 3.372201 4.713278 4.693791 3.706032 4.611371 1.791392 0.000000 4.240137 2.102636 3.425553 3.706733 2.635813 4.486813 5.344406 1.107345 5.003306 6.521131 2.163987 7.771721 2.781345 6.331170 8.992231 4.223961 3.545911 3.635761 4.618586 3.419596 2.255935 5.427324 4.424231 5.863797 5.188759 0.000000 3.497351 2.178445 2.752430 3.232803 2.918200 4.083507 4.190998 1.121607 5.059059 5.478477 2.178481 6.511626 2.782228 6.421180 7.830218 4.217253 2.374547 2.828899 4.292306 3.949758 2.924237 4.749106 4.112652 4.690213 3.762619 1.792141 0.000000 3.460775 2.685555 2.807019 4.009225 3.161769 2.161218 4.730373 3.955785 1.107191 5.659996 4.262249 7.002965 5.773284 2.186365 8.095776 6.524681 3.794869 4.935959 4.502432 2.645159 4.013298 3.085186 2.509358 4.715562 5.442483 4.377526 4.807629 0.000000 2.730262 3.348490 2.804938 3.587780 3.429675 2.164827 3.731962 4.797533 1.106658 4.334320 5.356212 5.626342 6.893101 2.188698 6.585360 7.737094 3.834189 4.624555 3.806857 2.891921 4.481085 2.528428 3.084860 3.660715 4.692166 5.373581 5.350384 1.780467 0.000000 2.798166 4.969033 4.247643 2.805004 4.319879 5.164532 2.183325 5.816461 5.563857 1.108684 7.003530 2.175475 8.091815 6.797032 2.781178 9.337314 4.519689 2.888115 2.421706 4.654185 4.949276 5.003694 6.152216 3.088445 2.529837 6.375088 5.420869 6.013735 4.815609 0.000000 2.721658 5.080749 4.085726 3.398930 4.641997 4.464321 2.167026 6.214703 4.637713 1.107864 7.187461 2.188644 8.479582 5.601994 2.830003 9.563513 4.554290 3.940502 3.074936 4.668249 5.535105 4.090434 5.537029 2.518850 3.094609 6.890244 6.064882 5.322218 3.782221 1.778943 0.000000 4.287042 2.792017 2.853973 4.784123 4.247473 3.228027 4.929432 2.185352 4.404743 6.448569 1.109129 7.362318 2.177123 5.306587 8.837699 2.786838 2.343864 4.814094 5.865107 4.902223 4.638906 3.864228 2.583538 4.859044 4.757183 3.087324 2.539230 4.273192 5.149688 6.794029 6.832682 0.000000 4.895264 2.723287 3.499401 5.093321 4.040374 3.731201 5.923089 2.166008 4.348436 7.333942 1.107659 8.476101 2.190529 5.213767 9.858924 2.828020 3.516484 5.301551 6.083995 4.472729 4.228221 4.676402 3.074478 5.987199 5.928672 2.500623 3.088607 3.793219 5.173217 7.552412 7.556584 1.777694 0.000000 4.160880 6.443303 5.133005 5.102584 6.426143 5.422882 2.806826 7.256674 6.114051 2.179856 7.951017 1.109245 9.059028 6.847717 2.181350 9.950854 5.072997 5.232547 5.118106 6.723065 7.293305 4.656695 6.279084 2.551478 3.155309 8.135689 6.850564 6.972674 5.556276 3.090947 2.528588 7.318777 8.516582 0.000000 4.179615 6.314748 5.217535 4.706285 6.170563 5.968106 2.781781 6.871096 6.810612 2.180990 7.729903 1.109574 8.639320 7.823277 2.181031 9.671655 4.986794 4.468688 4.748879 6.692546 6.833987 5.431349 6.777254 3.070217 2.552416 7.661621 6.238166 7.481188 6.282225 2.542023 3.100663 7.223292 8.460196 1.775584 0.000000 6.283013 4.168054 5.125567 6.049589 5.121789 5.877551 7.140854 2.801607 6.650137 8.510295 2.179678 9.554235 1.109401 7.683577 10.916582 2.181566 4.814747 5.810491 7.052245 5.857461 4.806280 6.727815 5.352560 7.429230 6.780923 2.556487 3.118541 6.069327 7.303393 8.498115 8.982498 3.092356 2.534084 9.774936 9.278042 0.000000 5.792267 4.187094 4.688296 5.752294 5.250434 5.564081 6.313178 2.786856 6.676859 7.728306 2.181454 8.552284 1.109672 7.744996 9.971523 2.181365 4.021359 5.325282 6.823203 6.159249 5.129930 6.185032 5.089065 6.534663 5.754844 3.098497 2.535150 6.368737 7.269640 7.793846 8.352543 2.541042 3.102460 8.727918 8.136029 1.775484 0.000000 4.669737 5.117805 4.282414 5.873578 5.714932 2.836464 5.194952 6.315411 2.200668 5.901743 6.285133 6.777536 7.771819 1.107235 7.797163 8.166193 4.941188 6.773578 6.226500 5.297419 6.753530 2.613231 3.174715 4.566780 6.096411 7.058669 6.901349 3.113223 2.556250 6.698499 5.326102 5.757710 5.958962 6.286163 7.453681 8.386578 8.243740 0.000000 5.171743 5.135296 4.785666 6.034655 5.518974 3.531201 6.073673 6.401562 2.202630 6.711174 6.465770 7.833092 7.963331 1.106067 8.749471 8.426103 5.669966 7.050188 6.281444 4.829172 6.436986 3.815997 3.821124 5.716257 7.000552 6.900731 7.187621 2.541906 2.540995 7.299142 6.048838 6.224609 5.906791 7.531686 8.542474 8.368658 8.591967 1.787095 0.000000 5.131768 4.708328 4.284598 6.138393 5.554500 2.836923 5.955668 5.700101 2.200481 6.936404 5.382228 7.961431 6.797177 1.107088 9.112308 7.028043 4.913005 6.988661 6.672365 5.161895 6.447958 3.161468 2.622979 5.453712 6.693918 6.329573 6.488550 2.549147 3.114456 7.606644 6.512840 4.990330 4.807505 7.572523 8.492819 7.334355 7.461065 1.785913 1.787014 0.000000 5.246425 7.636025 6.591972 5.738305 7.131744 6.947290 4.278123 8.639170 7.168902 2.835189 9.616377 2.197898 10.800211 7.923901 1.106257 11.870684 6.847424 5.990388 5.241750 7.196382 7.905365 6.363616 7.974048 4.464216 4.806004 9.317093 8.302220 7.924522 6.293857 3.131474 2.642693 9.181925 10.087707 2.549596 3.107586 11.345186 10.516536 7.431007 8.311882 8.858016 0.000000 5.266390 7.532239 6.662123 5.393672 6.907814 7.386404 4.264567 8.320114 7.779634 2.841030 9.436249 2.197803 10.450957 8.789485 1.106504 11.637822 6.785637 5.337997 4.888323 7.175350 7.488314 6.955870 8.376787 4.782618 4.432829 8.908640 7.804954 8.383539 6.952370 2.595684 3.203575 9.107495 10.043403 3.107596 2.544190 10.920642 10.029573 8.450296 9.247713 9.664503 1.785615 0.000000 6.024497 8.369179 7.254909 6.518053 8.008544 7.746473 4.765406 9.144131 8.268892 3.536786 10.054701 2.204153 11.072954 9.066794 1.105562 12.100748 7.239413 6.489103 6.196400 8.285495 8.713214 7.083953 8.671341 4.902514 4.920066 9.883409 8.614099 9.041535 7.527620 3.802801 3.840841 9.542368 10.679324 2.526969 2.530523 11.687059 10.627691 8.528892 9.604909 9.895025 1.787574 1.787239 0.000000 7.265983 5.248524 5.823489 7.499584 6.559972 5.954722 8.047858 4.276383 6.742259 9.547860 2.835796 10.493873 2.197986 7.313090 11.963300 1.106305 5.469908 7.482476 8.547255 7.084935 6.581802 6.690927 5.048507 7.988619 7.830939 4.453344 4.791999 6.280594 7.664594 9.807301 9.895716 3.140686 2.641485 10.449746 10.305599 2.548773 3.107864 7.958641 8.051034 6.635287 12.305384 12.184588 12.668933 0.000000 6.845857 5.265692 5.443064 7.261870 6.662823 5.647580 7.321319 4.267651 6.772525 8.855918 2.839144 9.587243 2.197758 7.382340 11.104502 1.106474 4.784802 7.110820 8.359514 7.339561 6.823665 6.145684 4.771003 7.162127 6.957811 4.787095 4.432718 6.575383 7.635661 9.201745 9.326736 2.599712 3.196233 9.474251 9.286293 3.107757 2.545881 7.811670 8.288423 6.780568 11.543607 11.389634 11.694955 1.785215 0.000000 7.884787 6.029062 6.555727 7.998900 7.253115 6.984568 8.475051 4.766340 7.980447 9.966015 3.536869 10.774516 2.204749 8.710698 12.249717 1.105598 5.966245 7.729134 9.075974 7.976914 7.141664 7.621605 6.180407 8.496385 8.024750 4.910690 4.902191 7.588952 8.802550 10.146672 10.488812 3.807125 3.841003 10.799375 10.404873 2.528751 2.530326 9.268419 9.523350 8.124413 12.737388 12.404003 12.878635 1.787485 1.787477 0.000000 C14H30N2 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 0 196.16319999999996 AuxInfo=1/0/N:15,16,14,12,13,9,10,11,6,7,8,4,5,3,1,2/E:(1,2)(4,5)(7,8)(10,11)(12,13)(15,16)/rA:46NNCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2s4;s3;s1;s2;s6;s7;s8;s10;s11;s9;s12;s13;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6112395 0.2181164 0.1898740 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= 12246 NPrTT= 59766 LenC2= 10907 LenP2D= 34153. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 2.69D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 211 211 211 211 211 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -659.616304994668 -659.749069583749 -0.132764589081 -660.031459121922 -0.282389538173 -660.030738625168 0.000720496754 -660.033720182300 -0.002981557132 -660.033781978530 -0.000061796230 -660.033788964661 -0.000006986131 -660.034008783787 -0.000219819126 -660.034009136964 -0.000000353177 -660.034009173500 -0.000000036536 -660.034009280048 -0.000000106548 -660.034009281363 -0.000000001316 -660.034009281468 -0.000000000105 -660.034009281455 0.000000000013 -660.034009281 14 6.563736031578e+02 -3.886005771743e+03 1.392305247115e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063883. IVT= 166858 IEndB= 166858 NGot= 402653184 MDV= 106986122 LenX= 106986122 LenY= 106937281 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= 24310 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 402652500 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300910244. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 9.98D-15 1.00D-09 XBig12= 1.41D+02 2.04D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 9.98D-15 1.00D-09 XBig12= 1.45D+01 4.72D-01. 138 vectors produced by pass 2 Test12= 9.98D-15 1.00D-09 XBig12= 2.97D-02 1.26D-02. 137 vectors produced by pass 3 Test12= 9.98D-15 1.00D-09 XBig12= 3.71D-06 1.26D-04. 49 vectors produced by pass 4 Test12= 9.98D-15 1.00D-09 XBig12= 1.38D-10 7.57D-07. 3 vectors produced by pass 5 Test12= 9.98D-15 1.00D-09 XBig12= 3.72D-15 4.69D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 603 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 192.463 -0.424 157.230 -1.985 -3.030 149.134 255.290 -1.407 244.943 -0.232 -2.008 250.708 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3184.300S 2017-05-18T06:28:52.000+02:00 -13.97852 -13.97743 -9.93814 -9.91263 -9.91236 -9.91208 -9.91113 -9.88896 -9.88840 -9.88401 -9.88235 -9.87918 -9.87864 -9.87372 -9.86712 -9.86683 -0.86684 -0.79032 -0.71444 -0.70429 -0.69947 -0.66843 -0.64797 -0.63142 -0.59958 -0.56576 -0.55994 -0.52593 -0.52328 -0.51221 -0.50410 -0.47875 -0.43504 -0.42394 -0.41935 -0.41637 -0.39514 -0.38534 -0.37785 -0.37258 -0.36980 -0.36884 -0.35613 -0.35245 -0.34569 -0.33431 -0.33066 -0.32242 -0.31727 -0.31268 -0.30858 -0.30064 -0.29705 -0.28653 -0.28480 -0.28215 -0.27771 -0.27532 -0.27333 -0.27200 -0.26615 -0.26093 -0.15694 -0.15255 0.07428 0.08434 0.08657 0.09058 0.09171 0.09646 0.10109 0.10565 0.11274 0.11726 0.12017 0.13149 0.13503 0.13871 0.14233 0.14732 0.15120 0.15531 0.15665 0.16291 0.16749 0.16923 0.17647 0.17923 0.17997 0.18240 0.18828 0.19011 0.19307 0.19574 0.20014 0.20028 0.20710 0.20879 0.21475 0.22169 0.22617 0.22996 0.23417 0.24067 0.24507 0.24776 0.25312 0.25684 0.26357 0.27078 0.27313 0.27984 0.28185 0.28524 0.29229 0.30352 0.30914 0.31244 0.32129 0.32541 0.33009 0.33489 0.33930 0.34710 0.35534 0.36548 0.37667 0.37908 0.38760 0.39194 0.39458 0.40883 0.41638 0.42598 0.43179 0.43844 0.45073 0.46790 0.47859 0.48407 0.49047 0.49367 0.50310 0.50638 0.54227 0.54798 0.56146 0.58139 0.59639 0.63563 0.66948 0.68628 0.72214 0.75502 0.81149 0.84245 0.85460 0.85829 0.86713 0.88871 0.90902 0.92245 0.92628 0.93665 0.95409 0.96123 0.98220 0.99014 0.99766 1.01369 1.01456 1.02310 1.03202 1.03395 1.06491 1.07957 1.08296 1.08619 1.08957 1.09569 1.10238 1.11163 1.11552 1.12294 1.13366 1.14358 1.15936 1.17955 1.18997 1.19419 1.20322 1.21755 1.23507 1.24956 1.25307 1.26998 1.27137 1.34253 1.37402 1.44734 1.45800 1.48031 1.58095 1.65916 22.47774 22.51434 22.53680 22.55154 22.59717 22.59805 22.62674 22.64197 22.65505 22.67030 22.67206 22.68373 22.68487 22.70754 31.57099 31.58418 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 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 -0.137444 -0.130797 -0.012291 -0.381548 -0.447897 -0.341273 -0.364825 -0.385574 -0.344012 -0.367899 -0.344430 -0.345384 -0.343859 -0.708288 -0.693571 -0.693812 0.189160 0.177966 0.226769 0.229463 0.208774 0.176635 0.190208 0.206632 0.168725 0.202635 0.173279 0.216020 0.213586 0.199763 0.205356 0.190666 0.206349 0.193145 0.190264 0.191355 0.190090 0.204228 0.212202 0.206672 0.212004 0.208797 0.215628 0.212299 0.209360 0.214873 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 -0.137444 -0.130797 0.176868 0.023187 -0.009660 0.025570 0.010532 -0.009659 0.085594 0.037220 0.052586 0.038025 0.037586 -0.085186 -0.057142 -0.057280 0.00000 -7.91969045e-02 -7.16025187e-01 -1.18551085e-02 1.92462549e+02 -4.24101624e-01 1.57229678e+02 -1.98485784e+00 -3.03046604e+00 1.49134443e+02 -14.0775 -5.9211 -0.0006 -0.0003 0.0004 5.1412 13.9073 37.1442 40.4578 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.2307 36.9541 40.4243 59.0495 65.0663 82.8323 84.1174 96.4244 113.2215 117.3303 125.9431 152.5649 177.9962 215.3441 226.1874 230.2720 234.1982 248.2815 265.8091 281.1375 323.8605 328.6695 359.9968 396.9715 442.3857 481.2097 598.4365 617.5213 665.3088 737.6227 738.1691 738.9455 777.5140 788.9171 796.6210 800.7523 856.1534 889.3468 896.8352 900.5006 905.1575 927.2357 935.1824 958.3076 991.4808 1008.8487 1021.4063 1050.6732 1053.5053 1065.7454 1075.3029 1080.5841 1092.1981 1110.5516 1114.9801 1117.2915 1120.2637 1129.4843 1150.3353 1169.4020 1187.4362 1200.0489 1223.4718 1226.1477 1229.9568 1243.8817 1269.5189 1270.9924 1274.2825 1279.9585 1284.4588 1286.8887 1289.3067 1292.7774 1306.3130 1320.9759 1330.9204 1341.7105 1343.6152 1350.7027 1366.1650 1375.4236 1383.2438 1387.8988 1388.9522 1391.2690 1448.8398 1461.0984 1464.7643 1465.8534 1469.4928 1470.1993 1476.2183 1476.8693 1477.2034 1477.9851 1478.5625 1479.0956 1484.5896 1488.3406 1489.6948 1491.1484 2809.6511 2822.7907 2831.8517 2851.3353 2958.1193 2961.7980 2963.7645 2965.8486 2972.2791 2972.8409 2974.1895 2976.5307 2987.6617 2993.2910 3002.9713 3003.8189 3008.3875 3010.3318 3011.1602 3035.2385 3038.5007 3043.7513 3044.2081 3064.2691 3067.9046 3069.6804 3069.9008 3071.6315 3072.0225 3073.3593 3.7666 2.7173 2.8717 1.8483 1.9479 2.2128 1.8968 2.3849 2.4674 2.5568 2.2205 2.5370 2.3730 1.8948 1.4037 1.1501 1.2518 2.2140 2.2813 2.9918 2.8182 2.7729 3.0959 3.0576 2.7571 2.5835 3.2502 3.3142 4.3552 1.1466 1.0766 1.2327 2.1770 1.6871 1.2115 1.5411 1.5308 2.1622 1.7419 1.7205 1.6480 1.3341 1.2104 1.7305 2.6329 3.0682 3.2195 2.8271 2.3259 2.2702 2.2552 2.1820 2.0122 1.9127 1.7857 2.1840 2.1252 2.4580 1.7425 2.0720 1.7407 2.2338 1.3490 1.5237 1.3357 1.5453 1.4267 1.4245 1.2965 1.1468 1.1486 1.1469 1.1158 1.1931 1.2406 1.2959 1.4034 1.4796 1.4805 1.5308 1.4274 1.4076 1.3599 1.2178 1.2468 1.2383 1.0849 1.0800 1.0777 1.0884 1.0704 1.0677 1.0428 1.0435 1.0433 1.0696 1.0667 1.0446 1.0866 1.0857 1.0889 1.0917 1.0723 1.0802 1.0699 1.0713 1.0598 1.0587 1.0585 1.0367 1.0423 1.0379 1.0550 1.0593 1.0598 1.0639 1.0891 1.0956 1.0955 1.0963 1.0912 1.0895 1.1010 1.1028 1.1023 1.0989 1.1021 1.1008 1.1007 1.0994 1.0995 1.1019 0.0003 0.0022 0.0028 0.0038 0.0049 0.0089 0.0079 0.0131 0.0186 0.0207 0.0208 0.0348 0.0443 0.0518 0.0423 0.0359 0.0405 0.0804 0.0950 0.1393 0.1742 0.1765 0.2364 0.2839 0.3179 0.3525 0.6858 0.7446 1.1358 0.3676 0.3456 0.3966 0.7754 0.6187 0.4530 0.5822 0.6611 1.0076 0.8255 0.8220 0.7955 0.6758 0.6237 0.9363 1.5250 1.8399 1.9789 1.8388 1.5210 1.5192 1.5364 1.5011 1.4142 1.3899 1.3080 1.6064 1.5714 1.8475 1.3586 1.6694 1.4461 1.8953 1.1897 1.3497 1.1905 1.4087 1.3547 1.3558 1.2404 1.1070 1.1165 1.1191 1.0928 1.1748 1.2473 1.3323 1.4647 1.5693 1.5747 1.6454 1.5696 1.5689 1.5330 1.3821 1.4171 1.4122 1.3418 1.3585 1.3623 1.3779 1.3619 1.3598 1.3389 1.3410 1.3413 1.3766 1.3740 1.3465 1.4110 1.4169 1.4238 1.4302 4.9873 5.0712 5.0550 5.1317 5.4641 5.4717 5.4781 5.3728 5.4255 5.4045 5.4983 5.5298 5.5739 5.6165 5.7863 5.8245 5.8414 5.8535 5.8296 5.9136 5.9888 6.0197 6.0188 6.0793 6.1114 6.1113 6.1118 6.1115 6.1135 6.1320 0.0016 0.0504 0.0455 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