Gaussian 09 GINC-KIMIK2026 CBGUSER 000042362 EM64L-G09RevD.01 15-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 321.09339999999975 0 1 AuxInfo=1/0/N:15,9,19,13,21,10,14,8,18,11,6,17,7,12,22,20,16,2,1,5,4,3/CRV:3.3,5.3,9.3,12.3,15.3,16.3,17.3,21.1/rA:43ClClOO1NCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s6;s5s7;s3s8;s9s12;s5s10;s5;s3s4;s16;s17;s17;s1s18;s19;s2s20s21;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s15;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1319.inp" -scrdir="/scratch/" chk=000042362.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000042362 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 35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 3 3 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 15 16 17 17 18 18 19 19 20 21 21 20 22 12 16 16 11 14 15 7 8 10 23 9 11 24 12 25 26 13 27 28 14 29 30 31 32 13 33 34 35 36 37 38 39 40 17 18 19 20 41 21 42 22 22 43 1.729 1.7287 1.4236 1.3608 1.2212 1.4713 1.4694 1.4628 1.5392 1.5309 1.5309 1.1 1.5341 1.5368 1.1004 1.5297 1.0987 1.0912 1.5271 1.0964 1.0972 1.531 1.0978 1.0964 1.0972 1.0984 1.5279 1.0983 1.0968 1.098 1.0981 1.0969 1.0956 1.0956 1.096 1.4847 1.38 1.38 1.395 1.087 1.3947 1.0858 1.3949 1.3948 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 11 11 14 7 7 7 8 8 10 6 6 6 9 9 11 6 6 6 12 12 25 7 7 7 13 13 27 6 6 6 14 14 29 5 5 5 7 7 31 3 3 3 8 8 13 9 9 9 12 12 34 5 5 5 10 10 36 5 5 5 38 38 39 3 3 4 16 16 18 17 17 20 17 17 21 1 1 18 19 19 22 2 2 20 3 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 16 14 15 15 8 10 23 10 23 23 9 11 24 11 24 24 12 25 26 25 26 26 13 27 28 27 28 28 14 29 30 29 30 30 7 31 32 31 32 32 8 13 33 13 33 33 12 34 35 34 35 35 10 36 37 36 37 37 38 39 40 39 40 40 4 17 17 18 19 19 20 41 41 21 42 42 18 22 22 22 43 43 20 21 21 115.9777 111.5005 110.4887 110.4866 110.7777 109.5618 108.6996 111.9123 107.9327 107.8474 110.5314 110.337 108.6548 111.5663 107.6922 107.9424 111.1122 110.2557 106.9652 109.3025 113.6741 105.3545 111.1184 110.0147 110.0319 109.2872 109.3697 106.9215 110.8548 110.1149 110.0403 109.5212 109.3193 106.904 110.7944 109.3672 110.735 108.4766 110.1351 107.2344 109.6291 108.5971 108.5767 111.7067 109.8535 108.4101 112.012 110.0015 109.7611 109.6886 109.6023 105.573 111.4446 110.7765 109.7189 109.4881 108.0585 107.2246 110.5644 110.5744 112.1935 106.594 108.3567 108.3599 126.048 110.691 123.2609 118.9208 118.8873 122.1919 118.8994 120.8087 120.2917 118.9041 122.5213 118.5688 117.8349 122.172 119.9931 120.0063 119.0267 120.9668 122.1853 117.8093 120.0052 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 16 16 16 12 12 14 14 14 15 15 15 11 11 11 15 15 15 11 11 11 14 14 14 8 8 8 10 10 10 23 23 23 7 7 7 10 10 10 23 23 23 7 7 7 8 8 8 23 23 23 6 6 6 11 11 11 24 24 24 6 6 6 9 9 9 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 3 3 3 8 8 8 33 33 33 3 3 4 4 16 16 19 19 16 16 18 18 17 17 41 41 17 17 42 42 1 1 18 18 19 19 43 43 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 12 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 12 12 12 16 16 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 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 13 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 8 13 33 4 17 7 31 32 7 31 32 10 36 37 10 36 37 38 39 40 38 39 40 9 11 24 9 11 24 9 11 24 12 25 26 12 25 26 12 25 26 14 29 30 14 29 30 14 29 30 13 27 28 13 27 28 13 27 28 5 31 32 5 31 32 5 31 32 3 13 33 3 13 33 3 13 33 12 34 35 12 34 35 12 34 35 5 36 37 5 36 37 5 36 37 9 34 35 9 34 35 9 34 35 18 19 18 19 20 41 20 41 21 42 21 42 1 22 1 22 22 43 22 43 2 21 2 21 2 20 2 20 59.1315 -178.5709 -60.8855 0.0105 -179.9355 -59.0283 -178.5544 63.4843 177.6897 58.1636 -59.7976 58.3985 -63.7677 178.0403 -178.3184 59.5154 -58.6765 -59.2133 -177.0291 61.8732 176.9186 59.1028 -61.9949 57.2249 -178.8979 -60.741 -178.8288 -54.9516 63.2053 -61.2056 62.6716 -179.1715 -56.4014 64.9434 179.0017 -178.9912 -57.6464 56.4119 62.4935 -176.1617 -62.1033 54.2689 -67.0857 175.3201 177.5481 56.1935 -61.4007 -63.886 174.7594 57.1652 -56.13 -177.2971 65.1526 -179.2965 59.5363 -58.014 62.4238 -58.7434 -176.2937 57.446 177.5054 -65.415 -179.2768 -59.2174 57.8622 -61.147 58.9124 175.992 174.9623 54.5374 -65.8033 53.0609 -67.364 172.2953 -64.3199 175.2552 54.9146 54.5772 176.8451 -67.4113 176.1702 -61.5619 54.1818 -67.0926 55.1753 170.9189 -56.1726 66.7339 -176.7933 65.5307 -171.5627 -55.09 -177.6485 -54.742 61.7307 -174.7788 62.775 -52.6996 -53.7522 -176.1984 68.327 67.4298 -55.0164 -170.491 -150.0933 29.9412 29.9589 -150.0065 -179.9565 0.2355 0.0078 -179.8002 179.9532 0.8435 -0.0111 -179.1208 179.9237 -0.0063 -0.2672 179.8027 0.013 -179.8364 179.1582 -0.6912 0.2076 -179.9185 -179.8655 0.0084 179.8675 -0.0118 -0.2861 179.8346 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 258 258 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 43 43 43 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= 16653 NPrTT= 82333 LenC2= 13144 LenP2D= 40876. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 5.55D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00404 0.00535 0.00565 0.00596 0.00635 0.00664 0.00861 0.01000 0.01567 0.01661 0.01895 0.02090 0.02142 0.02157 0.02158 0.02159 0.02188 0.02243 0.02247 0.02299 0.02388 0.02613 0.03322 0.03690 0.03916 0.04123 0.04290 0.04370 0.04446 0.04663 0.04801 0.04898 0.04914 0.05217 0.05422 0.05585 0.05803 0.05835 0.05967 0.06259 0.06879 0.07082 0.07499 0.07826 0.07958 0.07967 0.08007 0.08112 0.08254 0.08639 0.09135 0.09203 0.09598 0.10957 0.11580 0.13578 0.14554 0.14919 0.15536 0.15938 0.15994 0.16001 0.16002 0.16076 0.16280 0.17100 0.18474 0.19331 0.19644 0.21968 0.22564 0.23409 0.23827 0.24675 0.24936 0.24994 0.25019 0.25526 0.26717 0.27357 0.27819 0.28045 0.28507 0.29070 0.29305 0.29751 0.29909 0.30606 0.32631 0.33627 0.33674 0.33780 0.33829 0.33884 0.33909 0.33916 0.33934 0.33995 0.34002 0.34025 0.34054 0.34109 0.34116 0.34129 0.34133 0.34166 0.34177 0.34606 0.34763 0.35120 0.35141 0.35273 0.35477 0.36927 0.42610 0.43123 0.43722 0.46546 0.47099 0.48618 0.48891 0.57176 0.92700 RFO step: Lambda=-3.03447801D-08. 1 2 0.00091836 0.00000047 0.00000029 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 3.41990 3.41477 2.84511 2.62954 2.37573 2.79962 2.80166 2.78775 2.93238 2.92660 2.91910 2.10603 2.92220 2.91471 2.09964 2.90695 2.09505 2.08959 2.92756 2.09268 2.09842 2.91275 2.09346 2.09325 2.09266 2.12690 2.89837 2.09275 2.08935 2.09325 2.12456 2.09063 2.08797 2.08802 2.11738 2.82581 2.67683 2.67951 2.65581 2.06754 2.66094 2.06430 2.67163 2.66827 2.06664 2.04274 1.95087 1.95865 1.95786 1.93466 1.91905 1.87494 1.95984 1.88865 1.88375 1.93346 1.92150 1.87930 1.95531 1.89878 1.87276 1.92384 1.91219 1.92578 1.90165 1.91718 1.88257 1.94400 1.92426 1.90924 1.90913 1.91395 1.86144 1.93433 1.91069 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0.00001 0.00000 -0.00001 -0.00003 0.00001 -0.00002 -0.00006 -0.00001 -0.00004 -0.00015 -0.00011 -0.00014 0.00079 0.00090 0.00088 0.00099 0.00009 0.00005 -0.00001 -0.00006 -0.00020 -0.00024 -0.00010 -0.00013 0.00014 0.00013 0.00019 0.00017 0.00008 0.00012 0.00012 0.00016 -0.00017 -0.00016 -0.00016 -0.00014 0.00005 0.00003 0.00001 0.00000 3.42002 3.41490 2.84510 2.62969 2.37575 2.79962 2.80166 2.78780 2.93240 2.92662 2.91912 2.10602 2.92224 2.91472 2.09963 2.90701 2.09502 2.08959 2.92757 2.09269 2.09841 2.91273 2.09346 2.09326 2.09267 2.12687 2.89832 2.09273 2.08936 2.09324 2.12453 2.09063 2.08796 2.08802 2.11737 2.82582 2.67688 2.67953 2.65580 2.06752 2.66097 2.06429 2.67156 2.66828 2.06662 2.04270 1.95084 1.95864 1.95782 1.93460 1.91906 1.87495 1.95992 1.88861 1.88373 1.93347 1.92152 1.87929 1.95533 1.89873 1.87275 1.92386 1.91224 1.92573 1.90165 1.91715 1.88257 1.94405 1.92418 1.90926 1.90915 1.91395 1.86142 1.93433 1.91072 1.92557 1.90123 1.91167 1.87934 1.94256 1.88861 1.94499 1.91728 1.90019 1.86872 1.91601 1.85095 1.87188 1.96440 1.91438 1.94295 1.92506 1.93381 1.91432 1.91624 1.89839 1.87504 1.93707 1.94059 1.88932 1.90308 1.92220 1.87046 1.91543 1.91482 1.97785 1.88537 1.88412 1.88373 2.16144 1.94842 2.17330 2.05406 2.13565 2.09347 2.09280 2.08063 2.10976 2.09332 2.08582 2.10404 2.07233 2.11469 2.09616 2.09354 2.10932 2.08033 2.11628 2.06983 2.09708 1.47142 -2.68523 -0.60746 0.00905 -3.13974 -1.02864 -3.13690 1.09618 3.03745 0.92918 -1.12092 1.01862 -1.10300 3.13005 -3.04702 1.11454 -0.93559 -0.99551 -3.06447 1.11208 3.07432 1.00537 -1.10127 0.98359 -3.12708 -1.09070 -3.12215 -0.94963 1.08675 -1.07647 1.09604 3.13242 -0.97769 1.11483 -3.09817 -3.13181 -1.03929 1.03090 1.07405 -3.11662 -1.04643 0.95027 -1.14730 3.07070 3.11307 1.01550 -1.04969 -1.08992 3.09569 1.03050 -0.97785 -3.10067 1.14088 -3.13100 1.02936 -1.01227 1.08465 -1.03817 -3.07980 0.98957 3.08092 -1.16108 -3.13376 -1.04241 0.99878 -1.05089 1.04046 3.08164 3.04328 0.98602 -1.18732 0.94438 -1.11289 2.99696 -1.11433 3.11159 0.93825 0.96431 3.08981 -1.12624 3.09584 -1.06184 1.00530 -1.15168 0.97382 3.04096 -0.98145 1.16200 -3.07339 1.12177 -3.01797 -0.97017 -3.11003 -0.96658 1.08121 -3.07094 1.07638 -0.97079 -0.97567 -3.11153 1.12448 1.18187 -0.95400 -3.00117 -3.13907 0.00188 -0.00474 3.13621 3.14043 -0.00020 -0.00053 -3.14117 -3.13945 0.00088 0.00149 -3.14138 3.14070 -0.00078 -0.00186 3.13984 -0.00112 3.14024 -3.14143 -0.00007 0.00141 -3.14033 -3.14030 0.00115 3.14126 -0.00019 -0.00011 -3.14156 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000008 0.005347 0.000918 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.260671e-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 1 2 3 3 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 15 16 17 17 18 18 19 19 20 21 21 20 22 12 16 16 11 14 15 7 8 10 23 9 11 24 12 25 26 13 27 28 14 29 30 31 32 13 33 34 35 36 37 38 39 40 17 18 19 20 41 21 42 22 22 43 1.8097 1.807 1.5056 1.3915 1.2572 1.4815 1.4826 1.4752 1.5518 1.5487 1.5447 1.1145 1.5464 1.5424 1.1111 1.5383 1.1087 1.1058 1.5492 1.1074 1.1104 1.5414 1.1078 1.1077 1.1074 1.1255 1.5338 1.1074 1.1056 1.1077 1.1243 1.1063 1.1049 1.1049 1.1205 1.4954 1.4165 1.4179 1.4054 1.0941 1.4081 1.0924 1.4138 1.412 1.0936 -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 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 12 11 11 14 7 7 7 8 8 10 6 6 6 9 9 11 6 6 6 12 12 25 7 7 7 13 13 27 6 6 6 14 14 29 5 5 5 7 7 31 3 3 3 8 8 13 9 9 9 12 12 34 5 5 5 10 10 36 5 5 5 38 38 39 3 3 4 16 16 18 17 17 20 17 17 21 1 1 18 19 19 22 2 2 20 3 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 16 14 15 15 8 10 23 10 23 23 9 11 24 11 24 24 12 25 26 25 26 26 13 27 28 27 28 28 14 29 30 29 30 30 7 31 32 31 32 32 8 13 33 13 33 33 12 34 35 34 35 35 10 36 37 36 37 37 38 39 40 39 40 40 4 17 17 18 19 19 20 41 41 21 42 42 18 22 22 22 43 43 20 21 21 117.0405 111.7764 112.2223 112.1772 110.8476 109.9534 107.4261 112.2905 108.2115 107.9312 110.7789 110.094 107.6761 112.0308 108.7918 107.3014 110.2282 109.5605 110.3391 108.9564 109.846 107.8634 111.383 110.2519 109.3916 109.3849 109.6612 106.6524 110.8287 109.4747 110.3302 108.9324 109.5271 107.6797 111.3008 108.209 111.4399 109.853 108.8703 107.0712 109.7864 106.0399 107.2487 112.5516 109.6871 111.3275 110.3021 110.7999 109.683 109.7901 108.7637 107.4343 110.9854 111.1895 108.2494 109.0358 110.1347 107.1704 109.7459 109.7102 113.3237 108.0247 107.9513 107.9296 123.8506 111.6278 124.5201 117.6899 122.3634 119.9468 119.9124 119.2157 120.8719 119.9362 119.5123 120.5514 118.7389 121.1627 120.0984 119.9558 120.8535 119.1906 121.255 118.5948 120.1502 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 16 16 16 12 12 14 14 14 15 15 15 11 11 11 15 15 15 11 11 11 14 14 14 8 8 8 10 10 10 23 23 23 7 7 7 10 10 10 23 23 23 7 7 7 8 8 8 23 23 23 6 6 6 11 11 11 24 24 24 6 6 6 9 9 9 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 3 3 3 8 8 8 33 33 33 3 3 4 4 16 16 19 19 16 16 18 18 17 17 41 41 17 17 42 42 1 1 18 18 19 19 43 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 12 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 12 12 12 16 16 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 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 13 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 8 13 33 4 17 7 31 32 7 31 32 10 36 37 10 36 37 38 39 40 38 39 40 9 11 24 9 11 24 9 11 24 12 25 26 12 25 26 12 25 26 14 29 30 14 29 30 14 29 30 13 27 28 13 27 28 13 27 28 5 31 32 5 31 32 5 31 32 3 13 33 3 13 33 3 13 33 12 34 35 12 34 35 12 34 35 5 36 37 5 36 37 5 36 37 9 34 35 9 34 35 9 34 35 18 19 18 19 20 41 20 41 21 42 21 42 1 22 1 22 22 43 22 43 2 21 2 21 2 20 2 84.2711 -153.8911 -34.8448 0.5178 -179.8997 -58.9338 -179.73 62.8061 174.0311 53.2349 -64.2291 58.3579 -63.1998 179.3344 -174.5825 63.8598 -53.606 -57.039 -175.5818 63.7163 176.1411 57.5982 -63.1037 56.359 -179.1682 -62.492 -178.8873 -54.4145 62.2617 -61.6777 62.7951 179.4713 -56.0176 63.8721 -177.515 -179.437 -59.5474 59.0655 61.5403 -178.5701 -59.9572 54.4506 -65.7305 175.9397 178.3693 58.1882 -60.1416 -62.4438 177.3751 59.0454 -56.026 -177.654 65.3655 -179.3895 58.9824 -57.998 62.1484 -59.4797 -176.4601 56.6992 176.5253 -66.5224 -179.5525 -59.7264 57.2259 -60.2108 59.6153 176.5676 174.3516 56.4891 -68.0412 54.0974 -63.765 171.7046 -63.8583 178.2793 53.7489 55.2492 177.0321 -64.5257 177.3796 -60.8375 57.6047 -65.9852 55.7978 174.2399 -56.2318 66.5792 -176.0905 64.2721 -172.917 -55.5867 -178.1919 -55.381 61.9493 -175.95 61.6713 -55.621 -55.8984 -178.2772 64.4305 67.7248 -54.6539 -171.9462 -179.9011 0.0561 -0.3219 179.6352 179.9283 -0.0142 -0.0299 -179.9724 -179.8655 0.0637 0.0907 -179.9801 179.9408 -0.0521 -0.1177 179.8894 -0.0692 179.9157 -179.9977 -0.0129 0.0904 -179.9189 -179.9169 0.0738 179.9782 -0.0128 -0.0069 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 321.09339999999975 AuxInfo=1/0/N:15,9,19,13,21,10,14,8,18,11,6,17,7,12,22,20,16,2,1,5,4,3/CRV:3.3,5.3,9.3,12.3,15.3,16.3,17.3,21.1/rA:43ClClOO1NCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s6;s5s7;s3s8;s9s12;s5s10;s5;s3s4;s16;s17;s17;s1s18;s19;s2s20s21;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s15;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.236362 0.000000 6.207491 6.565530 0.000000 5.378892 6.728573 2.301945 0.000000 12.259878 12.755182 6.499803 6.981856 0.000000 9.374987 10.083069 3.768637 4.081321 2.927109 0.000000 10.282876 10.641153 4.230220 5.208321 2.476316 1.539229 0.000000 7.935932 8.559110 2.414471 2.795678 4.336516 1.530872 2.526777 0.000000 9.904882 10.197380 3.762160 5.168993 3.838296 2.525679 1.534107 2.958460 0.000000 10.124529 10.860125 4.949117 4.867179 2.479565 1.530945 2.508192 2.537051 3.872542 0.000000 11.712032 12.171960 5.721704 6.510597 1.471336 2.524927 1.536817 3.885238 2.539395 2.908102 0.000000 7.431665 7.983953 1.423578 2.718752 5.238086 2.524002 2.956425 1.529710 2.532891 3.891833 4.385038 0.000000 8.549496 8.695773 2.397539 4.219030 5.000947 2.950368 2.524654 2.530452 1.527147 4.372311 3.893888 1.527855 0.000000 11.578342 12.353645 6.254555 6.252148 1.469410 2.521259 2.905534 3.890078 4.325240 1.531037 2.430798 5.044371 5.244131 0.000000 13.658108 14.209714 7.897252 8.336521 1.462800 4.291513 3.777759 5.755780 4.949471 3.777497 2.410664 6.589906 6.264223 2.409049 0.000000 5.143095 5.971820 1.360786 1.221219 7.186092 4.311015 5.140130 2.860498 4.885780 5.269267 6.578144 2.361223 3.663278 6.676548 8.590015 0.000000 3.965326 4.487206 2.341781 2.384269 8.526071 5.712262 6.437213 4.212102 6.100943 6.601158 7.924048 3.662906 4.722909 8.052162 9.954761 1.484742 0.000000 2.681012 4.026752 3.560537 2.885732 9.619123 6.739894 7.604616 5.284430 7.264699 7.568523 9.045170 4.772709 5.933469 9.016048 11.025169 2.467884 1.379965 0.000000 4.518068 3.986642 2.709855 3.549524 8.806915 6.183861 6.657678 4.683443 6.281061 7.061036 8.190848 4.109729 4.814486 8.507324 10.254970 2.467497 1.380010 2.416166 0.000000 1.728961 2.739217 4.687031 4.259752 10.871143 8.031057 8.821274 6.540826 8.437878 8.832324 10.297052 6.002046 7.030904 10.305255 12.296590 3.746970 2.389793 1.395032 2.789868 0.000000 4.026749 2.680288 4.078235 4.734371 10.159228 7.570148 8.019030 6.065323 7.607215 8.401211 9.555033 5.489315 6.115871 9.862933 11.610736 3.746428 2.389588 2.789813 1.394682 2.416053 0.000000 2.739245 1.728738 4.893273 5.018765 11.113952 8.392625 9.002751 6.871108 8.587313 9.200909 10.524635 6.300764 7.108460 10.685965 12.563044 4.243989 2.759247 2.416086 2.415859 1.394921 1.394823 0.000000 9.442252 10.447395 4.081211 4.102478 3.306335 1.099957 2.159805 2.142526 2.759005 2.141476 2.769287 2.758837 3.303451 2.765437 4.463380 4.508227 5.980673 6.868132 6.635570 8.219459 8.025828 8.728034 0.000000 10.379527 10.439640 4.339745 5.510040 2.710970 2.159561 1.100414 2.757290 2.142538 2.755056 2.148177 3.305771 2.756106 3.275926 4.047951 5.297836 6.453396 7.707817 6.470592 8.834173 7.777961 8.864712 3.062651 0.000000 8.021933 8.284302 2.612316 3.280502 4.504639 2.171496 2.813423 1.098715 3.383937 2.770588 4.213460 2.158316 2.828237 4.178508 5.966595 3.109829 4.211358 5.397498 4.401102 6.525624 5.728632 6.665150 3.061453 2.592701 0.000000 7.441789 8.386652 2.760159 2.171478 4.900152 2.123448 3.449821 1.091161 3.949338 2.706611 4.643779 2.207056 3.500979 4.139361 6.272676 2.658663 4.018305 4.886247 4.728862 6.187129 6.063285 6.687536 2.439156 3.731817 1.741468 0.000000 10.698126 10.752347 4.543104 6.170683 4.136535 3.479132 2.169557 3.945275 1.096411 4.671218 2.780830 3.473290 2.154160 4.930145 5.074663 5.769747 6.871808 8.083336 6.885476 9.181949 8.147016 9.209879 3.769372 2.464582 4.191034 4.979817 0.000000 10.033892 10.609621 4.132299 5.261403 4.136566 2.809481 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3.334075 2.804662 3.293113 4.053116 5.611024 6.731766 7.993606 6.812759 9.130535 8.122012 9.188947 3.073055 0.000000 8.373761 8.685656 2.676410 3.969169 4.538355 2.185690 2.823358 1.108654 3.385940 2.810633 4.230300 2.168751 2.824213 4.225004 6.013103 3.561825 4.575770 5.727340 4.823849 6.844409 6.113289 7.011033 3.093186 2.597661 0.000000 7.679328 8.667897 2.768208 2.824817 5.003802 2.193533 3.515506 1.105761 3.982210 2.817687 4.722739 2.178074 3.506126 4.251814 6.413111 2.998556 4.265793 5.108398 5.020083 6.390969 6.323952 6.914654 2.510200 3.799471 1.789947 0.000000 10.985319 11.040494 4.604847 6.187038 4.178163 3.513928 2.191592 3.984475 1.107397 4.720836 2.807854 3.487094 2.182932 4.984053 5.131366 5.828798 6.945681 8.232147 6.988288 9.363248 8.295791 9.393047 3.789619 2.511761 4.206465 5.028470 0.000000 10.285698 10.856257 4.190259 5.140382 4.164245 2.830920 2.182788 3.405414 1.110436 4.232821 2.787866 2.822281 2.188765 4.534693 5.162421 5.119041 6.442891 7.559670 6.839624 8.822514 8.217899 9.113641 2.593799 3.093417 4.077520 4.224965 1.778812 0.000000 10.574901 11.109707 5.157130 5.942424 2.769156 2.180471 2.817304 2.797101 4.240673 1.107813 3.344927 4.214025 4.598571 2.170499 4.099694 5.899472 7.025236 8.031556 7.375261 9.191950 8.628806 9.460578 3.085857 2.585653 2.582299 3.141910 4.925977 4.802099 0.000000 10.080416 11.142795 5.240337 5.285312 3.443973 2.191375 3.503727 2.825859 4.730554 1.107698 3.923623 4.244342 5.061605 2.178109 4.624121 5.617137 6.870441 7.647262 7.547435 8.905628 8.823412 9.435452 2.497055 3.789186 3.174362 2.622767 5.640613 4.924241 1.788739 0.000000 12.734407 13.021779 6.370438 7.603158 2.108661 3.499872 2.182987 4.726421 2.806583 3.924972 1.107389 5.021798 4.244216 3.398725 2.634825 7.485028 8.748266 9.966332 8.932824 11.185549 10.280198 11.328660 3.785978 2.479931 4.912803 5.636932 2.598145 3.134804 4.158283 4.968361 0.000000 12.103541 12.834244 6.048313 6.748304 2.163463 2.823595 2.183733 4.243725 2.778258 3.361608 1.125508 4.557244 4.214788 2.764510 2.779386 6.915939 8.323554 9.386686 8.786876 10.704889 10.187017 11.066520 2.586844 3.085220 4.804358 4.929065 3.120887 2.536222 4.051909 4.170464 1.795786 0.000000 7.673692 8.595256 2.117056 2.440300 5.569544 2.837742 3.420064 2.177284 2.856554 4.258938 4.637670 1.107435 2.194155 5.273855 6.864701 2.566500 4.008117 4.973479 4.751916 6.305626 6.135575 6.799465 2.614085 4.060034 3.083852 2.473003 3.861905 2.700671 4.791820 4.445278 5.334627 4.528776 0.000000 8.682153 8.743451 2.673714 4.362996 5.992781 3.986236 3.520272 3.506489 2.199757 5.472323 4.752316 2.173274 1.105635 6.294784 7.200825 3.800400 4.740838 6.001470 4.795436 7.065514 6.079184 7.100031 4.151350 3.823725 3.827059 4.333178 2.537810 2.511554 5.697603 6.064961 4.942999 4.886423 2.498972 0.000000 8.939482 8.719634 2.607250 4.734718 5.228943 3.401515 2.837244 2.825353 2.187007 4.623629 4.261514 2.161567 1.107699 5.575316 6.545687 3.991384 4.841007 6.221800 4.670495 7.225564 5.948043 7.111017 4.033380 2.631114 2.642348 3.826236 2.501001 3.102051 4.528335 5.325143 4.446134 4.787231 3.092557 1.784181 0.000000 12.002734 13.094295 6.623736 6.774461 2.160312 2.834178 3.378177 4.265883 4.585186 2.184071 2.763632 5.257552 5.587987 1.124267 2.772207 7.182981 8.594843 9.453984 9.259590 10.792753 10.626330 11.326729 2.607454 4.013801 4.805285 4.460012 5.264257 4.473079 3.095060 2.479794 3.760205 2.597610 5.221279 6.479366 6.054180 0.000000 12.561083 13.416656 7.222870 7.624896 2.109315 3.501961 3.932820 4.743757 5.416848 2.184877 3.397838 6.015350 6.298596 1.106312 2.638034 7.865592 9.146332 10.051496 9.658549 11.303768 10.959707 11.720130 3.798891 4.094143 4.899081 4.948115 5.982582 5.633759 2.480413 2.530649 4.206544 3.763201 6.263394 7.320868 6.470163 1.795070 0.000000 14.586717 14.992196 8.389096 9.405405 2.120954 4.938507 4.085434 6.353119 5.103226 4.606696 2.685664 7.028178 6.488471 3.407991 1.104908 9.411672 10.704585 11.859933 10.946817 13.101735 12.285975 13.298672 5.189741 4.191689 6.461312 7.073091 4.980125 5.328530 4.757547 5.521157 2.385557 3.120162 7.312696 7.277836 6.610833 3.787312 3.640128 0.000000 14.525481 15.140931 8.679656 9.416251 2.120521 4.941279 4.609730 6.360431 5.931959 4.088099 3.406882 7.354634 7.164496 2.689311 1.104931 9.545279 10.847294 11.893079 11.207134 13.147138 12.534395 13.443805 5.197299 4.698431 6.457480 6.852823 6.095779 6.143599 4.230147 4.767750 3.634746 3.795758 7.622636 8.086690 7.287168 3.118779 2.393305 1.788077 0.000000 14.265264 15.064302 8.366487 8.939933 2.177287 4.648132 4.249884 6.189239 5.278212 4.241325 2.799276 6.914898 6.679136 2.794322 1.120469 9.185399 10.585899 11.601653 11.056170 12.922402 12.439008 13.308139 4.554836 4.726320 6.558615 6.702025 5.448445 5.188832 4.761713 4.911892 3.065773 2.656308 6.957917 7.456605 7.048495 2.642915 3.062725 1.799835 1.799606 0.000000 2.909955 4.992641 4.035249 2.536756 9.878676 6.941854 7.922026 5.587750 7.551095 7.797663 9.278625 5.073108 6.324423 9.180755 11.271921 2.671049 2.171745 1.094096 3.440168 2.179486 3.921760 3.440205 6.890855 8.193322 5.928948 4.985896 8.448621 7.561042 8.044539 7.420547 10.041322 9.275226 4.885446 6.304983 6.640248 9.180109 9.881680 11.856747 11.802768 11.433670 0.000000 5.727013 4.952216 2.413607 4.028874 8.521276 6.009965 6.233073 4.590373 5.678572 7.036959 7.768590 3.820668 4.149443 8.408514 9.957385 2.774147 2.174825 3.440397 1.092381 3.917526 2.177114 3.435667 6.505736 6.025019 4.283678 4.829287 6.164147 6.238665 6.849059 7.242096 8.148883 8.176772 4.484269 4.097822 3.778932 8.828098 9.167770 10.192715 10.555175 10.440334 4.335853 0.000000 4.981565 2.880390 4.834104 5.854459 10.968101 8.465138 8.733582 6.990876 8.179530 9.380001 10.270555 6.303281 6.644053 10.809042 12.412566 4.729774 3.444199 3.921239 2.181344 3.433916 1.093619 2.167015 8.959507 8.448256 6.606456 7.060074 8.593068 8.725693 9.104309 9.481700 10.622229 10.700352 6.864504 6.467854 6.214306 11.254644 11.495816 12.636751 12.958378 12.932892 5.015291 2.524235 0.000000 0.7724018 0.0668120 0.0645233 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= 252 253 253 253 253 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 16653 NPrTT= 82333 LenC2= 12952 LenP2D= 40106. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 6.36D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 249 250 251 251 251 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1783.93434736257 -1783.42383277905 0.510514583519 -1784.06259288110 -0.638760102056 -1784.37563566466 -0.313042783555 -1784.38139082500 -0.005755160344 -1784.39546552108 -0.014074696077 -1784.39723401955 -0.001768498472 -1784.39746600220 -0.000231982644 -1784.39756152711 -0.000095524916 -1784.39766301891 -0.000101491800 -1784.39766007789 0.000002941025 -1784.39766431979 -0.000004241904 -1784.39766426248 0.000000057306 -1784.39766437454 -0.000000112052 -1784.39766438370 -0.000000009167 -1784.39766438406 -0.000000000357 -1784.39766438408 -0.000000000018 -1784.39766438409 -0.000000000012 -1784.39766438 18 1.779065343902e+03 -8.206462234444e+03 2.639591548230e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114875. IVT= 253824 IEndB= 253824 NGot= 939524096 MDV= 187267902 LenX= 187267902 LenY= 187190177 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.21876593e+00 7.63252808e-01 8.07138242e-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 17 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.029891265 -0.020689912 0.013635293 -0.036879824 0.006789328 -0.009278490 -0.019084173 0.021003690 -0.004826111 0.015452307 -0.045417825 0.020484341 0.002941221 0.002920205 -0.005722044 0.000897737 0.006672259 -0.008537888 0.004336984 -0.000329749 0.008589192 0.012330166 -0.005237771 -0.003540507 0.000885206 -0.002272334 -0.001414199 0.000540708 -0.000800858 0.002546263 -0.008760311 0.004131257 -0.012385889 0.035406564 -0.005462863 0.002018982 -0.007432831 0.005904192 -0.000423272 -0.007407902 0.000171817 -0.010862887 0.002813522 0.003866695 -0.010049405 -0.036370771 0.020121634 -0.011098867 0.032036063 -0.001353966 0.007599379 -0.010562161 -0.010435763 0.005649032 -0.009235831 0.020125629 -0.016995051 0.016273043 0.004608021 -0.002166541 0.006513287 0.007863031 -0.006717411 0.015270279 0.001804084 0.000752441 0.002219043 -0.001570491 0.008377131 0.000269634 -0.000117701 -0.006788377 0.000717513 0.006188847 -0.006354953 -0.006236428 -0.003355351 0.004673380 0.002802722 0.006526178 0.000205945 0.002641686 -0.002758565 0.007526710 -0.000289785 0.003221233 -0.005623016 -0.002559764 -0.007270953 0.000884037 0.005241462 0.004836040 -0.001469026 0.000551198 -0.004246470 0.015559434 0.000384338 -0.005771066 0.006654814 -0.003871402 0.002858568 0.005244116 -0.001109755 0.000373732 -0.007349624 0.001927222 -0.006944446 0.014153421 0.006141477 -0.001803360 -0.003775926 0.001397165 0.006352626 0.000477466 0.001479831 -0.004961652 -0.003894387 0.005473507 -0.005193617 0.013348354 0.001824900 -0.003651653 0.001889043 0.005540487 0.000845321 0.001796593 -0.004617071 0.002461980 -0.002791499 0.045417825 0.010890007 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1784.42657813667 -1784.42665993506 -0.000081798391 -1784.42678462611 -0.000124691050 -1784.42678332922 0.000001296882 -1784.42678526888 -0.000001939653 -1784.42678537126 -0.000000102384 -1784.42678552059 -0.000000149333 -1784.42678553880 -0.000000018204 -1784.42678553918 -0.000000000385 -1784.42678553931 -0.000000000131 -1784.42678553933 -0.000000000014 -1784.42678554 11 1.777507845861e+03 -8.113772804515e+03 2.594220236324e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114875. IVT= 253824 IEndB= 253824 NGot= 939524096 MDV= 187267902 LenX= 187267902 LenY= 187190177 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74384 1.22400 0.97487 1.00985 1.09352 0.92264 1.79251 1.79377 1.80099 0.22794 0.22807 0.22764 0.79496 0.80874 0.89893 0.74924 0.78483 0.92882 0.74384 1.22400 0.97485 1.00990 1.09376 0.92158 1.78429 1.80254 1.80044 0.22863 0.22725 0.22767 0.68983 0.92178 0.89210 0.59851 0.93777 0.91699 1.13239 0.85926 0.94579 0.92258 1.00341 1.18439 1.22906 0.21774 0.37095 0.43637 1.13253 0.85916 0.97443 0.86126 1.28903 1.05779 1.02908 0.42846 0.29171 0.32666 1.15940 0.83088 0.83277 0.73949 0.90437 0.93699 1.16912 0.05085 0.07182 0.34930 1.17433 0.81408 0.72058 0.56481 0.85122 0.87096 0.89388 0.02982 0.02273 0.10359 1.17431 0.81406 0.72224 0.55652 0.86232 0.86446 0.89722 -0.03073 0.06020 0.10744 1.17427 0.81411 0.72305 0.64519 0.87306 0.90921 0.89046 0.10726 0.21924 0.15681 1.17429 0.81420 0.71996 0.65139 0.85586 0.90776 0.89622 0.09580 0.19404 0.16826 1.17428 0.81415 0.72237 0.64971 0.86215 0.90351 0.89871 0.06347 0.20150 0.17464 1.17435 0.81412 0.72823 0.66611 0.87927 0.88358 0.86410 0.10375 0.17488 0.18866 1.17449 0.81396 0.74594 0.56533 0.66848 0.92390 0.93567 -0.04174 0.03755 0.14263 1.17427 0.81417 0.72246 0.64575 0.87187 0.86968 0.92827 0.10124 0.12917 0.21439 1.17435 0.81418 0.73023 0.63318 0.88351 0.81097 0.92924 0.09783 0.09222 0.23033 1.17429 0.81430 0.73500 0.68357 0.79618 0.94665 0.93307 0.09054 0.22844 0.21885 1.17459 0.81387 0.80376 0.22342 0.88328 0.79588 0.77809 0.06655 0.12200 0.14122 1.17434 0.81387 0.75369 0.47953 0.88808 0.88557 0.83771 -0.06287 -0.09610 0.08827 1.17437 0.81396 0.75371 0.55220 0.89181 0.90054 0.82221 0.01370 0.20033 0.20151 1.17439 0.81399 0.75521 0.56540 0.93304 0.87650 0.79857 0.10232 0.15584 0.16907 1.17444 0.81392 0.73984 0.68302 0.86130 0.83234 0.85720 0.00224 -0.01052 0.12094 1.17438 0.81407 0.75435 0.51343 0.90114 0.88486 0.83081 -0.05748 0.15814 0.21271 1.17448 0.81393 0.74688 0.65750 0.79335 0.89943 0.84647 0.00240 0.02135 0.12963 0.51449 0.27465 0.51387 0.26191 0.51091 0.27501 0.51253 0.25004 0.51396 0.28038 0.51263 0.28069 0.51197 0.27356 0.51311 0.28472 0.51644 0.26763 0.50934 0.31657 0.51279 0.24320 0.51327 0.27124 0.51170 0.27713 0.51006 0.31525 0.51656 0.26932 0.51346 0.26297 0.51329 0.26315 0.50883 0.30533 0.50411 0.19739 0.50996 0.21060 0.51017 0.22745 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 Cl Cl O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.005155 0.004261 -0.301943 -0.250097 -0.044994 -0.045997 -0.028029 -0.512662 -0.477774 -0.464486 -0.477047 0.033788 -0.471256 -0.396034 -0.620896 0.197334 0.237896 -0.324355 -0.344337 -0.074726 -0.186414 -0.085426 0.210858 0.224226 0.214072 0.237433 0.205655 0.206677 0.214472 0.202175 0.215927 0.174091 0.244010 0.215488 0.211164 0.174693 0.214125 0.223568 0.223553 0.185838 0.298505 0.279440 0.262377 0.00000 1.51541146e+00 8.23862850e-01 -1.89343480e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8518 2.0941 -0.4813 4.4106 -153.8041 -141.8359 -147.1720 -6.4873 6.3469 1.1647 -6.2001 5.7681 0.4320 -6.4873 6.3469 1.1647 410.1946 28.6335 7.1413 79.7946 19.5785 16.8904 67.1643 12.8411 -8.2778 15.1238 -19440.4714 -1294.0254 -697.6393 -243.1290 -35.6020 -97.7031 41.0774 -68.5317 53.6226 -3284.6000 -3325.8220 -328.2475 2.9040 -23.0295 -61.1373 0 -1784.4267855 3.546E-9 1.559E-5 -4.6096479,4.2884682,0.3211797,-4.8231791,4.7187904,0.8659277 C01 [X(C17H21Cl2N1O2)] 1.5154115 0.8238628 -0.1893435 @ -0.000010043 -0.000020696 0.000020031 -0.000021284 -0.000010967 -0.000008361 0.000051653 0.000010622 -0.000018751 0.000021199 0.000004134 -0.000001790 -0.000014276 0.000004420 -0.000002241 0.000001741 -0.000013160 0.000001025 0.000008080 0.000005460 -0.000009468 -0.000004812 0.000009627 -0.000015438 -0.000013810 -0.000002782 0.000000738 0.000018974 0.000001356 0.000002049 0.000002799 -0.000004491 0.000006256 0.000003116 0.000040966 0.000016108 -0.000013650 -0.000023511 -0.000008477 0.000000589 0.000006181 0.000013350 0.000013659 0.000003879 0.000005434 -0.000061359 -0.000029538 0.000019456 0.000007284 -0.000002211 0.000001739 -0.000028615 -0.000042567 0.000030344 0.000005524 -0.000012288 -0.000004930 0.000006041 0.000044962 -0.000028555 -0.000026603 0.000018035 -0.000024106 0.000031784 -0.000050722 0.000034532 -0.000000050 0.000005200 -0.000001821 -0.000003203 -0.000001081 0.000000321 -0.000002508 -0.000008308 0.000011282 0.000003599 -0.000003166 0.000006701 0.000002806 0.000007745 -0.000012424 -0.000001903 0.000013077 -0.000007990 0.000001385 -0.000008643 0.000005320 -0.000005292 -0.000002770 0.000007751 -0.000002664 0.000009140 -0.000006254 0.000002171 0.000015216 -0.000014421 0.000005115 0.000009339 -0.000002017 -0.000002007 0.000011597 -0.000008688 -0.000000247 0.000006448 -0.000000996 0.000005727 0.000012233 -0.000003554 0.000001036 -0.000001004 0.000007322 0.000000567 0.000003715 -0.000007498 0.000003994 0.000006468 -0.000000250 -0.000000908 0.000010441 -0.000004461 0.000017826 0.000006895 0.000003660 -0.000004472 -0.000010582 0.000001713 0.000001039 -0.000018669 -0.000002641 321.09339999999975 AuxInfo=1/0/N:15,9,19,13,21,10,14,8,18,11,6,17,7,12,22,20,16,2,1,5,4,3/CRV:3.3,5.3,9.3,12.3,15.3,16.3,17.3,21.1/rA:43ClClOO1NCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s6;s5s7;s3s8;s9s12;s5s10;s5;s3s4;s16;s17;s17;s1s18;s19;s2s20s21;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s15;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000042362 EM64L-G09RevD.01 15-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C17H21Cl2NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 321.09339999999975 0 1 AuxInfo=1/0/N:15,9,19,13,21,10,14,8,18,11,6,17,7,12,22,20,16,2,1,5,4,3/CRV:3.3,5.3,9.3,12.3,15.3,16.3,17.3,21.1/rA:43ClClOO1NCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s6;s5s7;s3s8;s9s12;s5s10;s5;s3s4;s16;s17;s17;s1s18;s19;s2s20s21;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s15;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2047.inp" -scrdir="/scratch/" chk=000042362-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 000042362 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 35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000436 0.000096 0.107540 0.025545 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.571194e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1957.6179496088 278 636 278 90 90 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 43 43 43 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 0 321.09339999999975 AuxInfo=1/0/N:15,9,19,13,21,10,14,8,18,11,6,17,7,12,22,20,16,2,1,5,4,3/CRV:3.3,5.3,9.3,12.3,15.3,16.3,17.3,21.1/rA:43ClClOO1NCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s6;s5s7;s3s8;s9s12;s5s10;s5;s3s4;s16;s17;s17;s1s18;s19;s2s20s21;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s15;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.287822 0.000000 6.451736 6.788147 0.000000 5.419448 6.890430 2.337875 0.000000 12.607015 13.167725 6.603687 7.463867 0.000000 9.694927 10.443121 3.858773 4.529558 2.941353 0.000000 10.603001 10.996180 4.311777 5.523991 2.496794 1.551750 0.000000 8.248687 8.908218 2.490196 3.332217 4.373129 1.548690 2.552817 0.000000 10.184143 10.480171 3.819101 5.203200 3.872456 2.549846 1.546363 2.982779 0.000000 10.476942 11.280946 5.056349 5.537654 2.492106 1.544722 2.535762 2.568933 3.911520 0.000000 12.029015 12.529075 5.808556 6.807560 1.481495 2.536039 1.542399 3.913692 2.561164 2.926520 0.000000 7.727601 8.284925 1.505566 2.792094 5.259891 2.532236 2.962801 1.538294 2.530075 3.919489 4.393373 0.000000 8.815140 8.951214 2.428005 4.197444 5.053772 2.988550 2.556980 2.555083 1.549199 4.424643 3.935086 1.533753 0.000000 11.925148 12.773311 6.366992 6.824154 1.482573 2.540704 2.938730 3.929297 4.370047 1.541358 2.454084 5.072164 5.305375 0.000000 14.034641 14.635010 8.028317 8.822965 1.475214 4.344982 3.819979 5.822211 5.012971 3.816689 2.454428 6.644553 6.342428 2.454674 0.000000 5.256906 6.122300 1.391495 1.257184 7.520349 4.618665 5.378560 3.216031 4.956254 5.694476 6.807773 2.471403 3.681502 7.056535 8.937795 0.000000 4.100492 4.627522 2.388765 2.438711 8.828190 5.976626 6.652882 4.492171 6.185111 6.967785 8.137128 3.789513 4.764195 8.391733 10.271494 1.495356 0.000000 2.774182 4.118388 3.688007 2.874352 9.920380 7.009513 7.845397 5.556305 7.417176 7.909609 9.283894 4.958333 6.059430 9.340273 11.350996 2.492226 1.416515 0.000000 4.634772 4.093562 2.768889 3.713546 9.177635 6.501280 6.926824 5.010049 6.399778 7.492490 8.460144 4.272707 4.878115 8.916636 10.629822 2.552759 1.417932 2.454045 0.000000 1.809734 2.813374 4.831506 4.279083 11.176412 8.299894 9.074147 6.806029 8.617854 9.162065 10.548456 6.209057 7.187984 10.624852 12.624073 3.791011 2.442771 1.405393 2.825194 0.000000 4.126820 2.775136 4.176966 4.884099 10.527139 7.879398 8.297481 6.372031 7.764133 8.808416 9.835713 5.680719 6.229556 10.258331 11.984161 3.834000 2.446641 2.827756 1.408108 2.449025 0.000000 2.814571 1.807020 5.027742 5.110070 11.452560 8.682975 9.274880 7.156112 8.771031 9.565095 10.797533 6.512581 7.261898 11.041987 12.915398 4.315320 2.820764 2.442678 2.441732 1.413768 1.411988 0.000000 9.746295 10.777785 4.175907 4.386424 3.310682 1.114461 2.164661 2.172388 2.772551 2.165229 2.766721 2.765356 3.341496 2.778488 4.524763 4.732953 6.190425 7.103691 6.892287 8.459915 8.286597 8.983413 0.000000 10.731152 10.843244 4.432884 5.949954 2.718195 2.165511 1.111082 2.784772 2.175470 2.763408 2.152398 3.334075 2.804662 3.293113 4.053116 5.611024 6.731765 7.993606 6.812759 9.130535 8.122012 9.188948 3.073055 0.000000 8.373761 8.685656 2.676410 3.969168 4.538354 2.185690 2.823357 1.108654 3.385939 2.810633 4.230300 2.168751 2.824213 4.225003 6.013103 3.561826 4.575770 5.727339 4.823849 6.844408 6.113290 7.011033 3.093186 2.597660 0.000000 7.679328 8.667897 2.768208 2.824816 5.003802 2.193533 3.515507 1.105761 3.982211 2.817688 4.722739 2.178074 3.506127 4.251814 6.413111 2.998556 4.265793 5.108398 5.020083 6.390968 6.323953 6.914654 2.510200 3.799471 1.789947 0.000000 10.985320 11.040494 4.604847 6.187038 4.178163 3.513928 2.191592 3.984475 1.107397 4.720836 2.807854 3.487094 2.182932 4.984053 5.131366 5.828798 6.945681 8.232147 6.988289 9.363247 8.295791 9.393047 3.789619 2.511760 4.206464 5.028470 0.000000 10.285699 10.856257 4.190260 5.140382 4.164245 2.830920 2.182788 3.405414 1.110436 4.232821 2.787865 2.822281 2.188766 4.534693 5.162421 5.119042 6.442891 7.559670 6.839625 8.822514 8.217899 9.113642 2.593799 3.093417 4.077520 4.224965 1.778812 0.000000 10.574901 11.109707 5.157130 5.942424 2.769156 2.180471 2.817304 2.797101 4.240673 1.107813 3.344927 4.214025 4.598572 2.170499 4.099694 5.899472 7.025236 8.031555 7.375260 9.191949 8.628806 9.460578 3.085857 2.585653 2.582299 3.141910 4.925977 4.802100 0.000000 10.080416 11.142795 5.240337 5.285312 3.443972 2.191375 3.503727 2.825859 4.730554 1.107697 3.923623 4.244341 5.061605 2.178109 4.624121 5.617137 6.870442 7.647262 7.547435 8.905628 8.823413 9.435453 2.497055 3.789186 3.174362 2.622768 5.640613 4.924241 1.788739 0.000000 12.734408 13.021779 6.370438 7.603157 2.108661 3.499873 2.182987 4.726421 2.806584 3.924972 1.107390 5.021799 4.244217 3.398725 2.634825 7.485029 8.748267 9.966332 8.932825 11.185550 10.280199 11.328661 3.785978 2.479932 4.912803 5.636932 2.598146 3.134804 4.158284 4.968361 0.000000 12.103541 12.834244 6.048313 6.748303 2.163463 2.823595 2.183732 4.243725 2.778258 3.361608 1.125507 4.557243 4.214788 2.764510 2.779387 6.915939 8.323553 9.386686 8.786876 10.704888 10.187017 11.066520 2.586844 3.085220 4.804357 4.929065 3.120887 2.536221 4.051909 4.170464 1.795786 0.000000 7.673692 8.595256 2.117056 2.440299 5.569543 2.837742 3.420064 2.177283 2.856554 4.258938 4.637670 1.107435 2.194156 5.273855 6.864701 2.566500 4.008117 4.973478 4.751916 6.305625 6.135575 6.799465 2.614085 4.060033 3.083852 2.473002 3.861906 2.700672 4.791820 4.445278 5.334627 4.528776 0.000000 8.682154 8.743452 2.673715 4.362996 5.992781 3.986235 3.520272 3.506490 2.199757 5.472324 4.752316 2.173275 1.105635 6.294784 7.200825 3.800401 4.740839 6.001470 4.795437 7.065514 6.079185 7.100032 4.151350 3.823725 3.827060 4.333178 2.537810 2.511555 5.697603 6.064962 4.942999 4.886423 2.498973 0.000000 8.939483 8.719634 2.607251 4.734718 5.228943 3.401515 2.837245 2.825353 2.187007 4.623629 4.261514 2.161568 1.107699 5.575316 6.545687 3.991384 4.841007 6.221800 4.670495 7.225564 5.948043 7.111017 4.033380 2.631114 2.642348 3.826236 2.501000 3.102051 4.528335 5.325143 4.446134 4.787231 3.092557 1.784181 0.000000 12.002734 13.094295 6.623736 6.774461 2.160312 2.834179 3.378176 4.265883 4.585187 2.184070 2.763632 5.257552 5.587988 1.124267 2.772207 7.182981 8.594843 9.453983 9.259590 10.792752 10.626330 11.326730 2.607454 4.013801 4.805285 4.460012 5.264258 4.473079 3.095060 2.479793 3.760205 2.597611 5.221279 6.479367 6.054180 0.000000 12.561084 13.416657 7.222871 7.624896 2.109315 3.501962 3.932821 4.743758 5.416849 2.184877 3.397838 6.015350 6.298597 1.106312 2.638034 7.865593 9.146332 10.051496 9.658550 11.303769 10.959707 11.720131 3.798892 4.094144 4.899082 4.948115 5.982582 5.633759 2.480413 2.530649 4.206545 3.763201 6.263394 7.320869 6.470163 1.795069 0.000000 14.586717 14.992196 8.389097 9.405404 2.120954 4.938507 4.085433 6.353119 5.103226 4.606696 2.685664 7.028177 6.488471 3.407991 1.104907 9.411672 10.704585 11.859932 10.946817 13.101734 12.285975 13.298672 5.189741 4.191689 6.461312 7.073091 4.980125 5.328529 4.757547 5.521157 2.385557 3.120162 7.312696 7.277836 6.610833 3.787312 3.640128 0.000000 14.525481 15.140931 8.679657 9.416251 2.120521 4.941279 4.609730 6.360431 5.931959 4.088099 3.406882 7.354634 7.164496 2.689311 1.104931 9.545280 10.847294 11.893079 11.207134 13.147138 12.534396 13.443805 5.197300 4.698431 6.457480 6.852823 6.095779 6.143599 4.230148 4.767749 3.634746 3.795758 7.622636 8.086690 7.287168 3.118779 2.393305 1.788077 0.000000 14.265264 15.064302 8.366487 8.939933 2.177287 4.648133 4.249884 6.189239 5.278213 4.241325 2.799276 6.914898 6.679137 2.794321 1.120469 9.185399 10.585898 11.601652 11.056170 12.922401 12.439008 13.308139 4.554836 4.726320 6.558615 6.702025 5.448445 5.188832 4.761713 4.911891 3.065773 2.656308 6.957917 7.456605 7.048495 2.642915 3.062725 1.799835 1.799606 0.000000 2.909955 4.992641 4.035249 2.536757 9.878676 6.941854 7.922026 5.587749 7.551095 7.797663 9.278625 5.073108 6.324423 9.180755 11.271921 2.671049 2.171745 1.094096 3.440168 2.179485 3.921759 3.440205 6.890855 8.193322 5.928948 4.985896 8.448621 7.561042 8.044539 7.420547 10.041323 9.275225 4.885446 6.304983 6.640248 9.180109 9.881680 11.856747 11.802768 11.433670 0.000000 5.727013 4.952216 2.413607 4.028874 8.521276 6.009964 6.233073 4.590374 5.678572 7.036960 7.768590 3.820669 4.149443 8.408514 9.957385 2.774147 2.174824 3.440396 1.092381 3.917525 2.177114 3.435666 6.505736 6.025020 4.283678 4.829287 6.164147 6.238666 6.849058 7.242096 8.148884 8.176772 4.484269 4.097823 3.778933 8.828098 9.167770 10.192715 10.555176 10.440334 4.335852 0.000000 4.981566 2.880390 4.834104 5.854458 10.968101 8.465138 8.733582 6.990876 8.179529 9.380002 10.270555 6.303281 6.644053 10.809041 12.412566 4.729774 3.444198 3.921239 2.181344 3.433916 1.093619 2.167015 8.959507 8.448255 6.606456 7.060074 8.593068 8.725693 9.104309 9.481700 10.622229 10.700351 6.864503 6.467854 6.214306 11.254643 11.495816 12.636751 12.958378 12.932892 5.015290 2.524235 0.000000 C17H21Cl2NO2 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 0 321.09339999999975 AuxInfo=1/0/N:15,9,19,13,21,10,14,8,18,11,6,17,7,12,22,20,16,2,1,5,4,3/CRV:3.3,5.3,9.3,12.3,15.3,16.3,17.3,21.1/rA:43ClClOO1NCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s6;s5s7;s3s8;s9s12;s5s10;s5;s3s4;s16;s17;s17;s1s18;s19;s2s20s21;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s15;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7724018 0.0668120 0.0645233 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= 16653 NPrTT= 82333 LenC2= 12952 LenP2D= 40106. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 6.36D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 252 253 253 253 253 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1783.99990597032 -1783.46810597815 0.531799992174 -1784.09048228274 -0.622376304594 -1784.40194003453 -0.311457751794 -1784.40366980943 -0.001729774894 -1784.42393218386 -0.020262374432 -1784.42608052222 -0.002148338355 -1784.42650964888 -0.000429126668 -1784.42662452384 -0.000114874957 -1784.42662872441 -0.000004200566 -1784.42668876587 -0.000060041468 -1784.42668755486 0.000001211009 -1784.42668939644 -0.000001841577 -1784.42668950483 -0.000000108389 -1784.42668955995 -0.000000055119 -1784.42668956799 -0.000000008038 -1784.42668956816 -0.000000000175 -1784.42668956828 -0.000000000116 -1784.42668956827 0.000000000010 -1784.42668957 19 1.777508265001e+03 -8.113773313705e+03 2.594220409528e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=763115335. IVT= 254284 IEndB= 254284 NGot= 939524096 MDV= 187267442 LenX= 187267442 LenY= 187189717 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= 38781 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523384 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=762873863. 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.69D-14 1.00D-09 XBig12= 4.51D+02 8.99D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.69D-14 1.00D-09 XBig12= 1.25D+02 2.18D+00. 129 vectors produced by pass 2 Test12= 1.69D-14 1.00D-09 XBig12= 7.81D-01 1.36D-01. 129 vectors produced by pass 3 Test12= 1.69D-14 1.00D-09 XBig12= 1.99D-03 5.96D-03. 79 vectors produced by pass 4 Test12= 1.69D-14 1.00D-09 XBig12= 3.74D-07 5.79D-05. 10 vectors produced by pass 5 Test12= 1.69D-14 1.00D-09 XBig12= 2.14D-11 4.17D-07. 2 vectors produced by pass 6 Test12= 1.69D-14 1.00D-09 XBig12= 4.99D-15 7.16D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 607 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 327.203 3.971 191.984 -12.803 13.141 141.859 468.116 10.496 379.889 -33.887 63.904 252.653 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4193S 2017-05-15T01:40:49.000+02:00 -100.72197 -100.71796 -18.81039 -18.76559 -13.98699 -10.03747 -9.99436 -9.99127 -9.96304 -9.94776 -9.94189 -9.94080 -9.93711 -9.91684 -9.91679 -9.90975 -9.90526 -9.90349 -9.90162 -9.90067 -9.89835 -9.89224 -9.20089 -9.19687 -7.02698 -7.02305 -7.01297 -7.01214 -7.00883 -7.00816 -1.01183 -0.93529 -0.84591 -0.84079 -0.79136 -0.78398 -0.76863 -0.71507 -0.70573 -0.69849 -0.68609 -0.66116 -0.63058 -0.59912 -0.57865 -0.57740 -0.55654 -0.54532 -0.52024 -0.51009 -0.49493 -0.48639 -0.45560 -0.44351 -0.43403 -0.42896 -0.42173 -0.41636 -0.41117 -0.40756 -0.40442 -0.39638 -0.39261 -0.38350 -0.37671 -0.36961 -0.36539 -0.35872 -0.34591 -0.34549 -0.34179 -0.33600 -0.32500 -0.31886 -0.31486 -0.31174 -0.30985 -0.30180 -0.29483 -0.29283 -0.29073 -0.28102 -0.27310 -0.27272 -0.26393 -0.25118 -0.24772 -0.23603 -0.23510 -0.16207 -0.10044 -0.06724 -0.05289 -0.01262 0.00564 0.04494 0.06946 0.08133 0.08439 0.08733 0.09260 0.10029 0.10470 0.10947 0.11592 0.11828 0.13011 0.13454 0.13584 0.14110 0.14615 0.14904 0.15337 0.16036 0.16384 0.16909 0.17559 0.17745 0.18084 0.18452 0.18590 0.18750 0.18825 0.19757 0.20243 0.20535 0.20949 0.21911 0.22018 0.22987 0.23770 0.24292 0.24976 0.25308 0.25820 0.26497 0.26893 0.27886 0.28590 0.29207 0.29432 0.29912 0.31323 0.31424 0.31921 0.32257 0.33143 0.33693 0.34171 0.34514 0.34968 0.35099 0.35421 0.36161 0.36230 0.37229 0.37574 0.38450 0.38663 0.39121 0.39716 0.40019 0.40046 0.41470 0.42673 0.43713 0.44426 0.45431 0.46089 0.47397 0.48431 0.48478 0.48887 0.50168 0.50363 0.51237 0.51573 0.52175 0.53395 0.54468 0.56063 0.57536 0.59310 0.60763 0.61960 0.62780 0.63983 0.64590 0.65685 0.66282 0.68740 0.70787 0.71909 0.72330 0.72905 0.76457 0.77708 0.78199 0.79705 0.82245 0.82478 0.83923 0.86113 0.86758 0.87513 0.89765 0.90240 0.91588 0.92879 0.93942 0.94769 0.95231 0.96102 0.96596 0.97271 1.00447 1.02028 1.03147 1.03971 1.04097 1.04672 1.05222 1.06528 1.09381 1.10812 1.12122 1.14244 1.15582 1.16614 1.17111 1.17607 1.18870 1.20110 1.21143 1.21733 1.23408 1.25142 1.26134 1.28916 1.31420 1.39617 1.42756 1.45138 1.50707 1.56089 1.57497 1.69678 1.81520 5.84248 5.84459 5.87892 5.88382 5.90732 5.94385 8.73805 8.89349 22.24386 22.45182 22.45625 22.53693 22.54313 22.57325 22.57527 22.57928 22.61977 22.63389 22.64046 22.66050 22.67529 22.69011 22.70811 22.71237 22.75529 31.54707 41.52982 41.56146 217.63390 217.80642 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 Cl Cl O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.005168 0.004279 -0.301925 -0.250101 -0.044996 -0.046135 -0.028049 -0.512335 -0.477348 -0.464233 -0.477014 0.033642 -0.471330 -0.395957 -0.620972 0.197338 0.237942 -0.324370 -0.344476 -0.074724 -0.186398 -0.085387 0.210832 0.224179 0.213963 0.237356 0.205585 0.206548 0.214394 0.202139 0.215897 0.174019 0.244060 0.215498 0.211156 0.174687 0.214093 0.223595 0.223550 0.185837 0.298493 0.279480 0.262354 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl Cl O O N C C C C C C C C C C C C C C C C C -0.005168 0.004279 -0.301925 -0.250101 -0.044996 0.164696 0.196131 -0.061016 -0.065215 -0.047700 -0.087098 0.277702 -0.044676 -0.007176 0.012010 0.197338 0.237942 -0.025877 -0.064995 -0.074724 0.075956 -0.085387 0.00000 -1.52317408e+00 -8.29833512e-01 -4.62874144e-02 3.27203487e+02 3.97147972e+00 1.91984054e+02 -1.28031951e+01 1.31412277e+01 1.41858949e+02 -27.0743 -7.5075 0.0009 0.0022 0.0025 3.7588 13.0587 20.7052 24.9314 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -12.8600 20.4132 23.5003 56.4908 75.3191 87.5179 122.5705 127.4819 150.2666 164.6938 185.6992 194.0384 210.1299 220.4445 241.0486 257.2292 282.0717 301.4298 321.6659 331.8997 344.6723 351.9903 393.3722 419.7469 424.6189 437.4392 441.1953 455.0693 488.4561 507.3389 514.9169 529.8146 562.8818 625.2713 658.8164 681.9586 721.8300 735.4136 751.3612 779.4847 828.0551 837.3923 839.9117 858.1705 896.3626 906.3305 928.5941 931.3028 952.5702 961.0874 976.4926 986.3621 1003.2344 1015.6649 1039.3640 1053.6894 1077.9678 1082.9337 1089.3884 1103.3183 1105.3607 1116.4740 1121.1308 1141.0523 1143.0926 1145.6532 1161.5403 1172.5086 1201.3290 1215.9811 1229.9274 1241.7255 1258.5869 1264.4062 1272.4260 1280.2997 1287.5589 1297.1450 1312.0551 1317.0859 1330.8845 1336.3692 1346.9941 1349.9331 1356.6268 1364.0658 1368.7052 1373.2605 1383.6530 1429.7340 1448.6923 1453.4906 1456.5839 1460.8036 1462.5788 1465.6010 1473.1211 1476.0583 1482.3909 1563.5570 1591.9022 1613.4382 2796.7356 2814.8142 2854.7784 2924.8555 2958.5653 2969.7446 2977.6360 2982.4663 2988.3341 3009.0584 3012.8884 3016.3577 3023.9005 3030.7041 3040.9957 3051.0651 3060.0965 3075.0187 3166.0773 3169.3799 3190.4170 4.2955 6.5855 5.6137 7.8082 5.6685 7.7341 2.3641 3.7603 6.6166 5.6926 7.1821 5.2820 3.7642 1.6592 1.4607 2.7435 5.8844 13.6536 1.9009 2.8981 3.0106 3.3091 3.0513 6.0723 5.6952 2.7348 3.0972 4.5853 2.3078 3.0507 6.4501 5.1944 3.9410 2.4387 7.4008 5.7928 8.0066 3.8147 2.3779 2.4283 6.5146 1.3999 2.1019 2.3094 1.5485 2.5762 1.4687 2.7672 1.6689 1.8427 1.3558 1.8966 6.0653 1.9286 2.4216 1.4546 2.9663 2.0429 2.2944 1.7187 2.0223 2.5374 1.7325 1.4186 2.1168 2.2545 1.9753 1.4439 1.6116 2.0915 1.6802 1.4176 1.3726 1.6085 1.3163 1.4334 1.4352 1.3271 1.3115 1.2648 1.4068 1.4885 1.4370 1.6165 1.5467 1.5608 4.9893 1.4431 5.4389 1.1741 1.0921 2.7491 1.0789 1.0924 1.0585 1.0839 1.0960 1.1040 1.0548 9.0190 6.7641 11.4957 1.0707 1.0698 1.0571 1.0809 1.0718 1.0723 1.0604 1.0623 1.0633 1.0875 1.0836 1.0725 1.0873 1.0969 1.1028 1.1014 1.1022 1.1010 1.0898 1.0925 1.0963 0.0004 0.0016 0.0018 0.0147 0.0189 0.0349 0.0209 0.0360 0.0880 0.0910 0.1459 0.1172 0.0979 0.0475 0.0500 0.1070 0.2758 0.7309 0.1159 0.1881 0.2107 0.2416 0.2782 0.6303 0.6050 0.3083 0.3552 0.5595 0.3244 0.4626 1.0076 0.8591 0.7357 0.5617 1.8926 1.5873 2.4579 1.2156 0.7909 0.8693 2.6318 0.5784 0.8736 1.0020 0.7331 1.2468 0.7462 1.4141 0.8922 1.0028 0.7617 1.0872 3.5968 1.1722 1.5413 0.9515 2.0309 1.4116 1.6043 1.2327 1.4558 1.8635 1.2830 1.0882 1.6297 1.7434 1.5702 1.1695 1.3703 1.8221 1.4975 1.2879 1.2811 1.5151 1.2557 1.3844 1.4018 1.3156 1.3303 1.2927 1.4682 1.5663 1.5362 1.7356 1.6771 1.7110 5.5069 1.6035 6.1350 1.4140 1.3504 3.4219 1.3487 1.3734 1.3341 1.3718 1.4013 1.4172 1.3657 12.9909 10.0994 17.6316 4.9344 4.9940 5.0758 5.4479 5.5276 5.5717 5.5392 5.5675 5.5945 5.8013 5.7955 5.7491 5.8577 5.9359 6.0084 6.0407 6.0812 6.1337 6.4364 6.4659 6.5750 0.3599 0.2478 0.1541 0.4618 0.5497 1.1461 0.1049 0.4144 1.0896 0.1422 3.7022 3.2170 0.5322 1.9475 0.1617 1.5741 2.6248 0.4739 0.7896 6.6531 7.0586 5.1236 3.8264 1.7074 1.2993 6.0752 5.1756 2.9824 0.6886 0.9659 25.6408 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