Gaussian 09 GINC-KIMIK2123 CBGUSER 000029256 EM64L-G09RevD.01 3-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 305.6730999999998 0 1 AuxInfo=1/0/N:22,23,20,18,17,15,13,12,19,7,6,21,16,11,5,9,8,14,10,4,1,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,16.3,17.3,18.3,19.3/rA:45ClONCCCCC3C3C3C3C3C3C3C3CC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;;s4;s5s6;s4;s4;s5s8;s5s9;s8;s9;s1s10;s11;s2;s12;s13;s14s17;s15s18;s3s16;s3;s3;s5;s6;s6;s7;s7;s12;s13;s15;s16;s16;s17;s18;s19;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8158.inp" -scrdir="/scratch/" chk=000029256.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000029256 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 35 16 14 12 12 12 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 1 34.9688527 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 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 3 0 2 0 0 0 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 10 11 12 12 13 13 14 15 15 16 16 16 17 17 18 18 19 20 21 21 22 22 22 23 23 23 14 4 16 21 22 23 6 8 9 7 10 11 24 7 25 26 27 28 10 12 11 13 14 15 17 29 18 30 19 20 31 21 32 33 19 34 20 35 36 37 38 39 40 41 42 43 44 45 1.7212 1.4144 1.4238 1.4381 1.4711 1.4711 1.5575 1.5313 1.5323 1.5519 1.525 1.525 1.0926 1.5588 1.098 1.0956 1.0976 1.0973 1.4214 1.3892 1.4216 1.389 1.3882 1.3881 1.3971 1.0849 1.3971 1.0838 1.3955 1.3954 1.0849 1.5177 1.0965 1.077 1.4025 1.087 1.4024 1.087 1.0878 1.0868 1.0987 1.0984 1.0958 1.0956 1.096 1.096 1.0971 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 21 21 22 2 2 2 6 6 8 7 7 7 10 10 11 4 4 4 7 7 25 5 5 5 6 6 27 4 4 10 4 4 11 5 5 8 5 5 9 8 8 17 9 9 18 1 1 10 11 11 20 2 2 2 21 21 32 12 12 19 13 13 20 14 14 17 15 15 18 3 3 3 16 16 38 3 3 3 40 40 41 3 3 3 43 43 44 2 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 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 16 22 23 23 6 8 9 8 9 9 10 11 24 11 24 24 7 25 26 25 26 26 6 27 28 27 28 28 10 12 12 11 13 13 8 14 14 9 15 15 17 29 29 18 30 30 10 19 19 20 31 31 21 32 33 32 33 33 19 34 34 20 35 35 17 36 36 18 37 37 16 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 111.7913 111.3423 111.3481 109.487 110.4337 112.7281 113.942 105.6446 105.8535 107.6857 105.8643 105.9051 111.1577 107.6339 114.1836 111.5954 110.4324 110.8238 113.0211 110.0933 106.1388 106.1462 110.0505 110.4206 110.477 109.5393 109.3461 106.9492 113.0416 126.7848 120.1718 112.9893 126.8554 120.1511 113.7322 125.3869 120.8792 113.7613 125.3555 120.8799 118.7826 121.3912 119.8262 118.8009 123.8687 116.7578 122.6901 118.7313 118.5786 118.594 121.114 120.2916 109.4008 108.2327 116.7819 103.5483 112.5542 105.3067 120.8541 119.6233 119.5226 120.8564 119.6672 119.4454 120.7336 120.6468 118.6196 120.717 119.7191 119.5611 111.5579 111.7186 110.4889 109.0138 108.2838 105.5461 110.4106 110.6092 111.9909 106.5999 108.4438 108.6064 112.3945 110.3379 111.9806 107.6031 109.5619 104.5882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 22 22 22 23 23 23 21 21 21 23 23 23 21 21 21 22 22 22 2 2 2 8 8 8 9 9 9 2 2 6 6 9 9 2 2 6 6 8 8 10 10 10 11 11 11 24 24 24 7 7 11 11 24 24 7 7 10 10 24 24 4 4 4 25 25 25 26 26 26 4 4 12 12 4 4 10 10 4 4 13 13 4 4 11 11 5 5 8 8 5 5 9 9 8 8 29 29 9 9 30 30 1 1 10 10 11 11 31 31 2 2 2 32 32 32 33 33 33 12 12 34 34 13 13 35 35 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 4 4 4 16 16 16 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 19 19 19 19 20 20 20 20 6 8 9 21 32 33 16 38 39 16 38 39 40 41 42 40 41 42 43 44 45 43 44 45 7 25 26 7 25 26 7 25 26 10 12 10 12 10 12 11 13 11 13 11 13 6 27 28 6 27 28 6 27 28 8 14 8 14 8 14 9 15 9 15 9 15 5 27 28 5 27 28 5 27 28 5 14 5 14 17 29 17 29 5 15 5 15 18 30 18 30 1 19 1 19 20 31 20 31 19 34 19 34 20 35 20 35 17 36 17 36 18 37 18 37 3 38 39 3 38 39 3 38 39 14 36 14 36 15 37 15 37 58.9711 176.8801 -60.0015 -179.7678 -67.5884 50.9408 -178.0693 59.6249 -57.5568 59.4334 -62.8723 179.946 58.1446 175.8937 -62.8079 -178.2925 -60.5435 60.755 49.4268 169.5308 -74.411 -74.1326 45.9714 162.0296 179.3291 57.0577 -61.9469 57.1547 -65.1167 175.8787 -56.8922 -179.1636 61.8318 -179.5758 0.9238 -58.8864 121.6132 53.8852 -125.6152 -179.7674 -0.5197 58.6864 -122.0659 -53.9444 125.3034 -56.9868 -178.0368 63.8586 57.1204 -63.9296 177.9657 178.4961 57.4461 -60.6586 59.2977 -121.1745 -53.6117 125.916 -178.0904 1.4374 -59.3438 121.3133 53.5382 -125.8047 179.5631 0.2201 -0.1252 121.4516 -121.6473 122.5742 -115.849 1.0521 -122.962 -1.3853 115.5158 -0.0574 -179.6088 179.4798 -0.0716 179.6287 -0.3653 0.1605 -179.8335 0.174 179.5496 -179.1299 0.2457 -179.5369 -8.5084 -0.3378 170.6907 0.4672 -179.5525 179.9635 -0.0562 179.3056 -0.4693 0.0062 -179.7686 -0.1249 179.9537 179.8691 -0.0523 0.1884 178.1507 -171.4738 6.4885 -179.9261 0.0084 0.0928 -179.9727 -0.1582 -179.5515 179.6185 0.2252 178.4878 -57.6647 56.6916 63.2694 -172.8831 -58.5268 -49.9411 73.9064 -171.7373 -0.0026 -179.9384 179.9189 -0.0169 0.0625 179.4567 -177.9043 1.4899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 270 270 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 45 45 45 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= 17391 NPrTT= 87284 LenC2= 15251 LenP2D= 48224. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 3.58D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00053 0.00219 0.00298 0.00441 0.00747 0.00845 0.01110 0.01151 0.01362 0.01421 0.01616 0.01800 0.02001 0.02087 0.02093 0.02111 0.02115 0.02119 0.02147 0.02170 0.02181 0.02195 0.02209 0.02216 0.02231 0.02460 0.02628 0.03563 0.04455 0.04579 0.04830 0.05251 0.05312 0.05712 0.05804 0.05980 0.06155 0.06975 0.07018 0.07389 0.07462 0.07503 0.07758 0.07819 0.08314 0.08928 0.09357 0.09539 0.09754 0.10957 0.11920 0.12358 0.12585 0.13374 0.15390 0.15854 0.15968 0.15996 0.15997 0.16000 0.16000 0.16003 0.16005 0.16015 0.16024 0.16065 0.16132 0.17716 0.17937 0.18180 0.20233 0.20679 0.21739 0.22022 0.22106 0.22452 0.22779 0.24004 0.24849 0.24979 0.25135 0.25566 0.26738 0.27986 0.28204 0.28331 0.29031 0.29615 0.30584 0.33296 0.33802 0.33900 0.33921 0.33958 0.33984 0.34032 0.34086 0.34132 0.34148 0.34187 0.34288 0.34396 0.34501 0.34673 0.35054 0.35141 0.35165 0.35200 0.35360 0.35428 0.35533 0.35607 0.35830 0.35933 0.36455 0.38636 0.39611 0.42009 0.42644 0.42690 0.43460 0.44018 0.45959 0.46007 0.47007 0.47040 0.47263 0.47534 0.54344 RFO step: Lambda=-5.20430707D-09. 1 2 0.00092894 0.00000054 0.00000035 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 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 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 3.46878 2.75775 2.78874 2.79791 2.79165 2.79248 2.98610 2.89339 2.90315 2.97699 2.88162 2.88380 2.08078 2.95406 2.08735 2.08570 2.08677 2.08654 2.69016 2.65561 2.68627 2.65947 2.65173 2.66034 2.67634 2.06472 2.67736 2.06892 2.66633 2.67799 2.07146 2.90336 2.09171 2.09394 2.67232 2.06989 2.67283 2.07093 2.06693 2.07070 2.11627 2.08872 2.08670 2.08816 2.11629 2.11781 2.08716 2.08527 2.03238 1.96365 1.97572 1.94925 1.98616 1.89408 1.99138 1.84713 1.87020 1.86596 1.84890 1.86625 1.94099 1.87364 1.95892 1.96834 1.91890 1.88335 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0.00004 0.00005 0.00016 0.00021 0.00018 0.00018 0.00023 0.00020 0.00021 0.00026 0.00023 0.00005 0.00005 -0.00002 -0.00002 -0.00007 -0.00008 0.00001 0.00000 -0.00007 -0.00007 -0.00002 -0.00003 0.00011 0.00011 0.00006 0.00006 0.00003 0.00001 0.00003 0.00001 -0.00002 -0.00004 -0.00001 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00005 -0.00005 -0.00005 -0.00005 -0.00002 -0.00003 0.00001 -0.00001 0.00002 0.00002 0.00004 0.00005 0.00033 0.00026 0.00034 0.00023 0.00016 0.00024 0.00039 0.00032 0.00040 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 3.46867 2.75776 2.78863 2.79799 2.79166 2.79250 2.98609 2.89342 2.90316 2.97697 2.88164 2.88379 2.08078 2.95403 2.08735 2.08570 2.08678 2.08654 2.69015 2.65562 2.68629 2.65946 2.65174 2.66033 2.67635 2.06472 2.67737 2.06892 2.66635 2.67800 2.07146 2.90337 2.09171 2.09398 2.67231 2.06989 2.67282 2.07093 2.06693 2.07070 2.11623 2.08872 2.08669 2.08816 2.11629 2.11780 2.08716 2.08527 2.03243 1.96370 1.97568 1.94926 1.98616 1.89410 1.99137 1.84718 1.87016 1.86595 1.84889 1.86632 1.94100 1.87360 1.95890 1.96835 1.91888 1.88337 1.90655 1.94190 1.92589 1.88625 1.91334 1.89877 1.90373 1.93274 1.93265 1.88188 1.96991 2.19106 2.12206 1.97226 2.20829 2.10222 1.98431 2.24028 2.05837 1.98152 2.20307 2.09843 2.07628 2.08450 2.12240 2.08175 2.09703 2.10390 2.08993 2.06398 2.12928 2.08466 2.09750 2.10092 1.84714 1.93172 1.92835 1.91084 1.94849 1.89730 2.10641 2.09728 2.07950 2.10088 2.09116 2.09110 2.07393 2.09802 2.11124 2.09798 2.09264 2.09242 1.95165 1.96638 1.89492 1.90387 1.87801 1.86491 1.91575 1.91185 1.98120 1.88428 1.88636 1.88172 1.97150 1.91110 1.93036 1.88557 1.88467 1.87777 0.79914 2.85053 -1.35443 2.84389 -1.37058 0.73191 -2.74252 1.38887 -0.67316 1.31030 -0.84150 -2.90352 0.98466 3.05069 -1.12830 -3.05429 -0.98826 1.11594 1.10614 -3.07491 -1.00852 -1.13172 0.97041 3.03679 3.08050 0.95971 -1.08696 1.00217 -1.11862 3.11790 -0.98449 -3.10528 1.13124 3.10713 -0.05344 -1.03791 2.08470 0.95166 -2.20891 -3.05890 0.05156 1.00916 -2.16356 -0.96480 2.14567 -1.00078 -3.11661 1.11804 0.99366 -1.12217 3.11247 -3.13365 1.03370 -1.01484 1.04362 -2.07402 -0.94580 2.21975 -3.11816 0.04739 -1.04527 2.11596 0.93241 -2.18954 3.09903 -0.02293 -0.00003 2.09519 -2.10135 2.08540 -2.10256 -0.01592 -2.10413 -0.00891 2.07774 -0.00046 3.11988 -3.12392 -0.00358 -3.12573 0.01998 -0.00467 3.14105 0.02037 -3.13956 -3.09221 0.03105 -3.13614 -0.02878 -0.02779 3.07958 -0.01541 3.12672 -3.13217 0.00995 3.11000 -0.01544 -0.01075 -3.13620 0.00691 -3.13242 -3.13890 0.00496 0.00474 3.13577 -3.10248 0.02854 3.13430 -0.00988 -0.00782 3.13119 -0.01220 -3.13525 3.11321 -0.00984 3.06791 -1.02851 0.98853 0.98538 -3.11104 -1.09400 -1.11639 1.07037 3.08741 -0.00085 -3.13985 3.13850 -0.00049 0.01532 3.13836 -3.11571 0.00734 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000003 0.005439 0.000929 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.128924e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 10 11 12 12 13 13 14 15 15 16 16 16 17 17 18 18 19 20 21 21 22 22 22 23 23 23 14 4 16 21 22 23 6 8 9 7 10 11 24 7 25 26 27 28 10 12 11 13 14 15 17 29 18 30 19 20 31 21 32 33 19 34 20 35 36 37 38 39 40 41 42 43 44 45 1.8356 1.4593 1.4757 1.4806 1.4773 1.4777 1.5802 1.5311 1.5363 1.5754 1.5249 1.526 1.1011 1.5632 1.1046 1.1037 1.1043 1.1042 1.4236 1.4053 1.4215 1.4073 1.4032 1.4078 1.4163 1.0926 1.4168 1.0948 1.411 1.4171 1.0962 1.5364 1.1069 1.1081 1.4141 1.0953 1.4144 1.0959 1.0938 1.0958 1.1199 1.1053 1.1042 1.105 1.1199 1.1207 1.1045 1.1035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 21 21 22 2 2 2 6 6 8 7 7 7 10 10 11 4 4 4 7 7 25 5 5 5 6 6 27 4 4 10 4 4 11 5 5 8 5 5 9 8 8 17 9 9 18 1 1 10 11 11 20 2 2 2 21 21 32 12 12 19 13 13 20 14 14 17 15 15 18 3 3 3 16 16 38 3 3 3 40 40 41 3 3 3 43 43 44 2 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 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 16 22 23 23 6 8 9 8 9 9 10 11 24 11 24 24 7 25 26 25 26 26 6 27 28 27 28 28 10 12 12 11 13 13 8 14 14 9 15 15 17 29 29 18 30 30 10 19 19 20 31 31 21 32 33 32 33 33 19 34 34 20 35 35 17 36 36 18 37 37 16 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 116.4465 112.5086 113.2002 111.6837 113.7988 108.5231 114.0977 105.8328 107.1545 106.9119 105.9342 106.9284 111.2106 107.3519 112.2377 112.7778 109.9447 107.9081 109.2399 111.2614 110.3443 108.0742 109.6254 108.7901 109.0773 110.7381 110.7327 107.8248 112.867 125.5394 121.5845 113.0017 126.5262 120.4483 113.6932 128.3586 117.9349 113.5333 126.2256 120.2316 118.9629 119.4338 121.6029 119.2751 120.152 120.5435 119.7429 118.2564 122.0007 119.4418 120.1775 120.3742 105.8304 110.6746 110.4835 109.4869 111.6424 108.7112 120.6884 120.1646 119.1468 120.3715 119.8151 119.8106 118.8258 120.2094 120.9647 120.2053 119.8997 119.8865 111.8267 112.6662 108.5696 109.082 107.6004 106.8493 109.7637 109.5412 113.5139 107.9618 108.0798 107.8159 112.9583 109.4969 110.6036 108.0348 107.9849 107.5859 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 22 22 22 23 23 23 21 21 21 23 23 23 21 21 21 22 22 22 2 2 2 8 8 8 9 9 9 2 2 6 6 9 9 2 2 6 6 8 8 10 10 10 11 11 11 24 24 24 7 7 11 11 24 24 7 7 10 10 24 24 4 4 4 25 25 25 26 26 26 4 4 12 12 4 4 10 10 4 4 13 13 4 4 11 11 5 5 8 8 5 5 9 9 8 8 29 29 9 9 30 30 1 1 10 10 11 11 31 31 2 2 2 32 32 32 33 33 33 12 12 34 34 13 13 35 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 4 4 4 16 16 16 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 19 19 19 19 20 20 20 6 8 9 21 32 33 16 38 39 16 38 39 40 41 42 40 41 42 43 44 45 43 44 45 7 25 26 7 25 26 7 25 26 10 12 10 12 10 12 11 13 11 13 11 13 6 27 28 6 27 28 6 27 28 8 14 8 14 8 14 9 15 9 15 9 15 5 27 28 5 27 28 5 27 28 5 14 5 14 17 29 17 29 5 15 5 15 18 30 18 30 1 19 1 19 20 31 20 31 19 34 19 34 20 35 20 35 17 36 17 36 18 37 18 37 3 38 39 3 38 39 3 38 39 14 36 14 36 15 37 15 45.8079 163.3397 -77.5863 162.8926 -78.5782 41.8853 -157.1769 79.5314 -38.611 75.0349 -48.2569 -166.3993 56.4139 174.7889 -64.6478 -175.0014 -56.6264 63.9368 63.348 -176.21 -57.8166 -64.8689 55.5731 173.9665 176.5038 54.9926 -62.273 57.4276 -64.0837 178.6507 -56.4002 -177.9115 64.8229 178.0278 -3.0641 -59.4674 119.4407 54.528 -126.5638 -175.2638 2.9555 57.8163 -123.9644 -55.2811 122.9382 -57.3342 -178.5607 64.0653 56.9398 -64.2867 178.3393 -179.5407 59.2328 -58.1412 59.7971 -118.8306 -54.1853 127.187 -178.6545 2.7178 -59.8949 121.2297 53.4179 -125.4574 177.5591 -1.3163 -0.011 120.0335 -120.4089 119.4743 -120.4812 -0.9236 -120.5698 -0.5253 119.0323 -0.0294 178.7527 -178.9864 -0.2043 -179.0873 1.1495 -0.2684 179.9685 1.1707 -179.8794 -177.1695 1.7804 -179.6939 -1.655 -1.5953 176.4436 -0.8846 179.1472 -179.4622 0.5695 178.1909 -0.8823 -0.6157 -179.6888 0.3959 -179.4746 -179.8463 0.2833 0.2746 179.6688 -177.7565 1.6378 179.5829 -0.5641 -0.4484 179.4046 -0.7002 -179.6378 178.3711 -0.5665 175.7599 -58.9437 56.6196 56.4448 -178.2589 -62.6956 -63.9866 61.3097 176.873 -0.0481 -179.9 179.8236 -0.0283 0.8769 179.8146 -178.5174 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 305.6730999999998 AuxInfo=1/0/N:22,23,20,18,17,15,13,12,19,7,6,21,16,11,5,9,8,14,10,4,1,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,16.3,17.3,18.3,19.3/rA:45ClONCCCCC3C3C3C3C3C3C3C3CC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;;s4;s5s6;s4;s4;s5s8;s5s9;s8;s9;s1s10;s11;s2;s12;s13;s14s17;s15s18;s3s16;s3;s3;s5;s6;s6;s7;s7;s12;s13;s15;s16;s16;s17;s18;s19;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.437408 0.000000 9.974439 3.678236 0.000000 5.184886 1.414372 4.792219 0.000000 3.207496 4.048873 7.165400 2.634570 0.000000 5.301689 2.442214 5.080714 1.557501 2.548901 0.000000 4.279448 3.807677 6.528130 2.559432 1.551894 1.558776 0.000000 4.050557 2.453369 6.111007 1.531330 2.467967 2.461124 2.880096 0.000000 5.276521 2.471331 5.180630 1.532324 2.468522 2.465310 2.882024 2.473599 0.000000 2.733220 3.709992 7.252461 2.463596 1.524996 2.867292 2.455172 1.421424 2.847799 0.000000 4.341846 3.721655 6.491345 2.463839 1.524999 2.869600 2.455835 2.847846 1.421598 2.461757 0.000000 4.552648 2.916043 6.501957 2.612009 3.770388 3.603183 4.169121 1.389204 3.641783 2.436231 4.149262 0.000000 6.470864 2.945030 4.780705 2.613555 3.770472 3.610743 4.173058 3.640150 1.389025 4.147088 2.435975 4.579160 0.000000 1.721209 4.891333 8.521054 3.772716 2.589295 4.155488 3.582987 2.443939 4.148419 1.388167 3.620976 2.832095 5.366956 0.000000 4.894037 4.907932 7.302028 3.773147 2.588884 4.159077 3.584316 4.148041 2.444050 3.619975 1.388111 5.369439 2.831735 4.541843 0.000000 7.531688 1.423756 2.444547 2.350025 4.771860 2.841161 4.276982 3.727674 2.904410 4.812716 4.210078 4.335662 2.950465 6.101319 5.215357 0.000000 4.001401 4.310525 7.891258 3.857498 4.294855 4.681584 4.904484 2.398040 4.717922 2.776273 4.913390 1.397058 5.700306 2.431985 6.018975 5.727218 0.000000 6.842445 4.339127 5.828831 3.858936 4.294760 4.689244 4.908513 4.716439 2.398113 4.910932 2.776138 5.701218 1.397058 6.016277 2.431700 4.253822 6.670857 0.000000 2.686836 5.120800 8.791942 4.307571 3.838120 4.903500 4.670004 2.785232 4.921225 2.393253 4.702535 2.434820 6.031500 1.395469 5.671991 6.475484 1.402460 6.806905 0.000000 6.160619 5.144736 7.004700 4.308750 3.837920 4.909550 4.672930 4.920535 2.785572 4.700794 2.393332 6.033826 2.434827 5.670607 1.395394 5.221019 6.808875 1.402436 6.652896 0.000000 8.824804 2.401293 1.438133 3.681207 6.227787 4.222644 5.725063 4.851713 4.295684 6.092252 5.661325 5.113941 4.093312 7.291684 6.620543 1.517743 6.493709 5.336310 7.453320 6.472285 0.000000 11.218035 4.803137 1.471095 6.054787 8.530557 6.409261 7.902962 7.251093 6.525380 8.485578 7.877192 7.434561 6.065988 9.691291 8.692943 3.760733 8.786218 7.090587 9.815384 8.335523 2.402555 0.000000 10.164540 4.188727 1.471079 5.080450 7.217553 5.469057 6.742964 6.491489 5.022802 7.500140 6.278429 7.048452 4.289000 8.816290 6.832145 2.882777 8.435003 5.056733 9.221899 6.291261 2.402624 2.402509 0.000000 2.748584 5.141130 8.192535 3.726784 1.092624 3.509901 2.196869 3.428486 3.408549 2.210121 2.178527 4.628711 4.600555 2.779890 2.732843 5.827450 4.909368 4.870448 4.162218 4.116307 7.299805 9.578955 8.179321 0.000000 5.591633 2.700372 5.229002 2.201645 3.301289 1.097981 2.193473 2.743613 3.442548 3.281116 3.880668 3.570230 4.557833 4.379318 5.206554 3.190348 4.587369 5.720832 4.922803 5.989152 4.323948 6.427703 5.884522 4.197019 0.000000 6.236521 2.768678 4.531575 2.227306 3.261962 1.095630 2.140007 3.451419 2.751039 3.863848 3.255271 4.576450 3.595174 5.187269 4.349963 2.583140 5.729407 4.597225 5.982026 4.909967 3.958572 5.922355 4.821687 4.135841 1.753580 0.000000 4.980443 4.459577 6.684469 3.297626 2.191260 2.186054 1.097564 3.883249 3.275801 3.428750 2.723695 5.211823 4.373747 4.527135 3.535083 4.621109 5.980758 4.904640 5.698472 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3.408540 1.105004 2.668819 10.627861 7.287527 6.844652 9.162416 9.509498 7.321508 6.210458 10.849099 4.586276 4.908499 9.759813 8.160665 11.627284 10.292071 3.909982 3.575885 1.786877 0.000000 11.607802 5.155590 2.180964 6.535342 9.114597 7.250036 8.749720 7.500865 6.989798 8.834935 8.405530 7.384664 6.410813 9.888315 9.200046 4.301072 8.650904 7.424502 9.832364 8.761976 2.815503 1.119890 2.793247 10.202085 7.256776 6.893924 9.131572 9.424631 6.469429 5.358795 10.284263 4.689542 4.710134 8.838017 7.314552 10.804052 9.582987 2.850879 2.907056 1.800286 1.797896 0.000000 10.888732 4.740711 2.175211 5.747810 7.996986 6.372115 7.680075 7.035699 5.684599 8.133501 6.999909 7.399873 4.812121 9.380464 7.508704 3.665538 8.774899 5.526286 9.687403 6.858084 2.810266 2.793034 1.120696 9.002493 6.750806 5.769635 7.793651 8.558809 6.772989 3.854025 8.577803 4.297307 3.385803 9.256052 5.271761 10.740782 7.548420 2.572645 3.727570 3.812655 3.120392 2.677361 0.000000 11.644652 5.436664 2.119664 6.410989 8.627868 6.633679 7.989313 7.791423 6.565479 8.868789 7.812713 8.211850 5.942836 10.163546 8.421838 4.062281 9.619390 6.725693 10.522053 7.930181 3.415623 2.659859 1.104479 9.625873 6.859191 5.857189 7.996857 8.766190 7.581594 5.121222 9.439438 4.246358 3.819329 10.120291 6.601970 11.594970 8.648908 3.739596 4.215631 3.653138 2.404031 3.099991 1.800627 0.000000 10.026682 4.132719 2.132825 4.877794 6.939430 5.116676 6.377331 6.333532 4.870517 7.294760 6.068105 6.949359 4.276833 8.632847 6.653855 2.811160 8.362366 5.074511 9.125172 6.214938 2.724066 3.404179 1.103476 7.911158 5.529958 4.326228 6.354200 7.236120 6.488092 3.585465 7.662711 3.202638 2.228011 8.992548 5.089292 10.213233 6.975922 2.973281 3.769824 4.233595 3.657333 3.822280 1.799249 1.781572 0.000000 0.4077910 0.1433167 0.1195766 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= 268 268 268 268 268 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 17391 NPrTT= 87284 LenC2= 15150 LenP2D= 47564. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 3.80D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 264 265 265 266 266 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1363.62193023973 -1363.74099302795 -0.119062788218 -1363.98002653679 -0.239033508843 -1363.97751975886 0.002506777932 -1364.00078907773 -0.023269318866 -1364.00319022396 -0.002401146234 -1364.00325500405 -0.000064780088 -1364.00327458916 -0.000019585110 -1364.00344725235 -0.000172663193 -1364.00344680549 0.000000446856 -1364.00344783168 -0.000001026187 -1364.00344810034 -0.000000268661 -1364.00344814780 -0.000000047454 -1364.00344814922 -0.000000001420 -1364.00344814933 -0.000000000110 -1364.00344814932 0.000000000009 -1364.00344815 16 1.359428862107e+03 -7.361638149340e+03 2.555124882479e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807738268. IVT= 261160 IEndB= 261160 NGot= 4160749568 MDV= 3364343753 LenX= 3364343753 LenY= 3364263788 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.27831293e-01 2.47218947e-01 1.73503850e-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 17 8 7 6 6 6 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 1 0.038216946 0.023730817 0.014955277 -0.000221805 -0.013260410 -0.028485144 -0.020409608 0.009366666 0.010098406 0.016930068 0.010115096 0.009183716 -0.007121568 0.000002253 -0.004714399 0.010813316 0.006683322 0.018121879 -0.002019558 -0.005524825 0.007031340 -0.002153619 0.009715602 0.003670168 0.013925231 -0.005983409 0.006484540 -0.010144350 0.018107467 0.009497648 0.000244130 -0.015841599 0.005186376 -0.011398452 -0.005641025 -0.002550138 -0.001408252 0.002413409 -0.015458271 -0.029353482 -0.022069478 -0.013111005 0.004907164 0.003144630 0.002672451 -0.027384373 -0.023112164 0.032824855 0.006664111 -0.004194071 -0.002756059 0.000241624 0.011533957 -0.004869612 0.007664403 -0.013945173 -0.009240298 -0.005960611 0.012744148 -0.004949594 0.017742073 -0.010391012 -0.009633612 0.000651925 -0.003370552 0.010469859 -0.007636610 0.005287815 0.012048851 0.006226619 0.000487909 0.000206968 0.000065251 -0.006066822 -0.003521089 -0.006462186 0.001787380 -0.004252998 0.000783383 0.005231581 0.001317935 0.005379335 -0.001895807 0.001663318 -0.006665323 -0.000736256 -0.000395665 -0.003954267 -0.006262067 0.000670199 0.006716679 0.002395507 0.002197366 -0.001194177 0.001924633 0.010014042 0.003507410 0.011603305 -0.008151466 0.001753615 -0.004414696 -0.003168315 -0.004088816 0.003023893 -0.003304128 0.005631675 -0.000109057 -0.000417039 0.000568570 0.006185406 -0.001739106 0.000250889 0.000636472 -0.017016833 -0.000245185 -0.004270135 0.003207478 0.002489595 -0.005763575 0.000991219 -0.004024670 0.003753009 0.001938384 -0.002974069 -0.001280348 -0.014357620 0.002886349 0.002866270 -0.014342585 -0.005864205 -0.001476369 0.000640370 0.006424822 0.002868303 0.001342331 0.038216946 0.010144436 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1364.03561273711 -1364.03566363588 -0.000050898772 -1364.03574900007 -0.000085364182 -1364.03574813851 0.000000861554 -1364.03575035350 -0.000002214992 -1364.03575050141 -0.000000147909 -1364.03575061318 -0.000000111770 -1364.03575061706 -0.000000003877 -1364.03575061724 -0.000000000177 -1364.03575061727 -0.000000000031 -1364.03575061732 -0.000000000052 -1364.03575062 11 1.358057577865e+03 -7.286451881663e+03 2.518485168322e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807738268. IVT= 261160 IEndB= 261160 NGot= 4160749568 MDV= 3364343753 LenX= 3364343753 LenY= 3364263788 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= 39903 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.698346 -18.767648 -13.993537 -9.973557 -9.962474 -9.941829 -9.922166 -9.921063 -9.920803 -9.916731 -9.913806 -9.913161 -9.912865 -9.912396 -9.911278 -9.910697 -9.907262 -9.905843 -9.905665 -9.905633 -9.905395 -9.905204 -9.903956 -9.177334 -7.002870 -6.989464 -6.989203 -0.940150 -0.838369 -0.821494 -0.791314 -0.761694 -0.743379 -0.708222 -0.679992 -0.676209 -0.673028 -0.665432 -0.642281 -0.638624 -0.594279 -0.578553 -0.554251 -0.545885 -0.537864 -0.524573 -0.519695 -0.485151 -0.472683 -0.462038 -0.436448 -0.432079 -0.428738 -0.417540 -0.411883 -0.405787 -0.403740 -0.399471 -0.393998 -0.390498 -0.381947 -0.375294 -0.372333 -0.356124 -0.350409 -0.347860 -0.340814 -0.335092 -0.329670 -0.326417 -0.325377 -0.321715 -0.314071 -0.311498 -0.308745 -0.302808 -0.296205 -0.281263 -0.278529 -0.266885 -0.259073 -0.228415 -0.223031 -0.215357 -0.212942 -0.208800 -0.164080 -0.047786 -0.043039 -0.029131 -0.027847 -0.012377 0.044087 0.065689 0.083366 0.085388 0.091020 0.100492 0.101905 0.106276 0.107088 0.111129 0.115768 0.119184 0.120799 0.129323 0.133122 0.136715 0.141995 0.144560 0.148501 0.152066 0.161655 0.164591 0.168820 0.170803 0.178261 0.182806 0.186707 0.189055 0.192960 0.195212 0.201847 0.211263 0.216028 0.220373 0.229394 0.232793 0.235256 0.237857 0.247218 0.253242 0.255920 0.259396 0.266245 0.267312 0.276238 0.278993 0.279924 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74383 1.22403 0.97468 1.00998 1.08684 0.92776 1.78690 1.79941 1.80127 0.22865 0.22775 0.22784 0.72029 0.87859 0.89981 0.67382 0.91028 0.95635 1.13233 0.85936 0.93372 0.95392 0.94541 1.24363 1.23304 0.16895 0.41732 0.42864 1.15938 0.83098 0.83166 0.72159 0.89163 0.91310 1.20706 0.07217 0.04643 0.41192 1.17442 0.81362 0.72999 0.62697 0.78007 0.86504 0.87825 -0.01851 0.07985 0.07951 1.17426 0.81391 0.71424 0.72052 0.91833 0.87162 0.85615 0.23819 0.16878 0.08271 1.17431 0.81416 0.72355 0.63704 0.88957 0.92514 0.83759 0.14789 0.22888 0.09846 1.17433 0.81418 0.72406 0.63970 0.85868 0.91653 0.86727 0.10639 0.19453 0.13955 1.17437 0.81370 0.75441 0.40906 0.89005 0.88764 0.81698 -0.15092 -0.01134 0.11387 1.17436 0.81374 0.75199 0.39565 0.89564 0.87793 0.82442 -0.03442 -0.04511 0.06714 1.17434 0.81375 0.75125 0.35621 0.90820 0.87512 0.81959 -0.30177 0.00295 0.11615 1.17437 0.81379 0.75344 0.39592 0.87694 0.90610 0.81009 -0.11806 -0.09046 0.08048 1.17435 0.81402 0.75017 0.56507 0.94677 0.87765 0.79917 0.16525 0.14789 0.20307 1.17436 0.81400 0.74997 0.56102 0.90418 0.90395 0.81420 0.22789 0.05169 0.18683 1.17448 0.81379 0.73730 0.78124 0.78815 0.89013 0.85805 -0.02113 0.12779 0.22339 1.17437 0.81403 0.75073 0.56459 0.90402 0.90262 0.81209 0.21542 0.12051 0.21209 1.17441 0.81407 0.74515 0.62754 0.73582 0.94761 0.90015 0.02380 0.17347 0.13786 1.17441 0.81414 0.75415 0.53440 0.90608 0.89136 0.80635 -0.05961 0.17676 0.22422 1.17441 0.81413 0.75278 0.54207 0.88891 0.89841 0.81741 0.09143 0.06024 0.21579 1.17437 0.81408 0.75232 0.53197 0.94368 0.86481 0.80895 0.12298 0.07539 0.17745 1.17441 0.81416 0.75450 0.53133 0.87867 0.91635 0.80842 0.02611 0.15847 0.17223 1.17434 0.81413 0.73210 0.63913 0.79935 0.94388 0.88659 0.02871 0.20701 0.16529 1.17431 0.81434 0.73489 0.68304 0.87559 0.88284 0.91289 0.16765 0.16881 0.19892 1.17430 0.81434 0.73417 0.68975 0.93254 0.80845 0.93335 0.21221 0.09877 0.21665 0.51362 0.22018 0.51341 0.24375 0.51698 0.24517 0.51494 0.25344 0.51474 0.24754 0.51206 0.20504 0.51617 0.23154 0.51604 0.23732 0.51519 0.26031 0.51855 0.27671 0.51520 0.25536 0.51618 0.25832 0.51194 0.23691 0.51604 0.25808 0.50989 0.29904 0.51375 0.26368 0.51380 0.25738 0.51310 0.26514 0.50917 0.30156 0.50801 0.30330 0.51302 0.26246 0.51538 0.26110 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 Cl O N C C C 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 H -0.078075 -0.316328 -0.085924 -0.009210 -0.558723 -0.476599 -0.435224 0.302192 0.278668 0.484209 0.397396 -0.443407 -0.388090 -0.373186 -0.470478 -0.279889 -0.222265 -0.255574 -0.266000 -0.234656 -0.390529 -0.613277 -0.614521 0.266194 0.242839 0.237843 0.231629 0.237711 0.282900 0.252285 0.246643 0.224503 0.204738 0.229444 0.225506 0.251147 0.225876 0.191073 0.222580 0.228820 0.221759 0.189270 0.188692 0.224518 0.223524 0.00000 -1.13064064e+00 1.51379726e-01 1.56924002e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8738 0.3848 0.3989 2.9268 -140.5001 -133.8325 -142.6173 -0.5506 4.1555 2.9124 -1.5168 5.1508 -3.6340 -0.5506 4.1555 2.9124 -160.7659 7.8195 -1.2929 -0.2375 -2.3751 -29.3387 -13.9201 1.9460 -32.9297 11.5834 -8357.4989 -2606.9805 -943.2702 -84.6757 -80.4644 -66.7325 -9.2073 -72.7572 7.8064 -1779.6253 -1616.0253 -595.5639 85.0963 -49.3397 -65.5752 0 -1364.0357506 4.604E-9 7.438E-6 -1.1277221,3.8295056,-2.7017834,-0.4093269,3.0895495,2.1653265 C01 [X(C20H22Cl1N1O1)] -1.1306406 0.1513797 0.156924 @ -0.000015456 -0.000003625 -0.000006435 -0.000027091 0.000009047 0.000014729 -0.000016553 -0.000003665 0.000022259 0.000003396 0.000001118 -0.000001309 -0.000010554 0.000009673 0.000006507 0.000006524 0.000003546 0.000006842 -0.000006154 -0.000004054 -0.000010376 0.000012369 0.000000851 0.000000692 -0.000006993 -0.000002311 0.000003716 -0.000002851 -0.000002826 -0.000007499 0.000010457 0.000005588 -0.000002445 0.000000577 -0.000003589 -0.000005813 -0.000001627 0.000000203 -0.000001200 0.000023913 0.000013077 0.000001675 -0.000002252 -0.000003316 -0.000003035 0.000031332 -0.000017398 -0.000018770 0.000002372 0.000004589 -0.000000748 0.000001496 0.000002893 0.000000631 -0.000008090 -0.000000666 -0.000002845 -0.000008713 0.000000040 -0.000001467 0.000026628 -0.000006656 -0.000017937 0.000000367 -0.000010119 -0.000001365 -0.000005115 0.000008164 0.000001551 0.000000786 0.000001292 -0.000001565 0.000000237 -0.000000258 -0.000001078 -0.000001164 -0.000000339 -0.000003117 0.000000845 0.000000531 0.000002260 0.000002804 0.000002467 -0.000001255 0.000000896 0.000003394 0.000001857 -0.000001158 -0.000000759 0.000004444 -0.000003680 0.000003628 0.000000265 -0.000002243 0.000000644 0.000001676 -0.000003948 0.000005800 0.000003256 0.000003123 0.000002710 -0.000001877 -0.000003102 -0.000001200 -0.000000203 0.000002974 0.000005646 -0.000002092 -0.000002541 0.000000872 0.000000143 -0.000004126 -0.000000459 0.000007748 -0.000001790 -0.000001181 0.000002883 0.000000979 -0.000002939 0.000002127 0.000000115 -0.000004266 0.000001213 -0.000000015 -0.000003011 0.000001624 -0.000000502 -0.000003723 0.000002448 0.000001517 -0.000005799 0.000002048 0.000002012 -0.000003614 -0.000000165 305.6730999999998 AuxInfo=1/0/N:22,23,20,18,17,15,13,12,19,7,6,21,16,11,5,9,8,14,10,4,1,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,16.3,17.3,18.3,19.3/rA:45ClONCCCCC3C3C3C3C3C3C3C3CC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;;s4;s5s6;s4;s4;s5s8;s5s9;s8;s9;s1s10;s11;s2;s12;s13;s14s17;s15s18;s3s16;s3;s3;s5;s6;s6;s7;s7;s12;s13;s15;s16;s16;s17;s18;s19;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000029256 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C20H22ClNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 305.6730999999998 0 1 AuxInfo=1/0/N:22,23,20,18,17,15,13,12,19,7,6,21,16,11,5,9,8,14,10,4,1,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,16.3,17.3,18.3,19.3/rA:45ClONCCCCC3C3C3C3C3C3C3C3CC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;;s4;s5s6;s4;s4;s5s8;s5s9;s8;s9;s1s10;s11;s2;s12;s13;s14s17;s15s18;s3s16;s3;s3;s5;s6;s6;s7;s7;s12;s13;s15;s16;s16;s17;s18;s19;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9752.inp" -scrdir="/scratch/" chk=000029256-Freq.chk nprocshared=8 mem=31GB #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 000029256 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 35 16 14 12 12 12 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 1 34.9688527 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 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 3 0 2 0 0 0 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 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 (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| 0.000160 0.000032 0.075039 0.025719 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.705310e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2045.8733952137 282 652 282 87 87 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 45 45 45 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 0 305.6730999999998 AuxInfo=1/0/N:22,23,20,18,17,15,13,12,19,7,6,21,16,11,5,9,8,14,10,4,1,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,16.3,17.3,18.3,19.3/rA:45ClONCCCCC3C3C3C3C3C3C3C3CC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;;s4;s5s6;s4;s4;s5s8;s5s9;s8;s9;s1s10;s11;s2;s12;s13;s14s17;s15s18;s3s16;s3;s3;s5;s6;s6;s7;s7;s12;s13;s15;s16;s16;s17;s18;s19;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.506635 0.000000 10.202036 3.740894 0.000000 5.261105 1.459339 4.965391 0.000000 3.284487 4.087096 7.456191 2.631353 0.000000 5.378793 2.547098 5.375304 1.580178 2.565079 0.000000 4.348644 3.893775 6.876865 2.574069 1.575354 1.563219 0.000000 4.125025 2.427688 6.163441 1.531115 2.469100 2.482231 2.899172 0.000000 5.352074 2.514076 5.483967 1.536281 2.466136 2.507820 2.917855 2.464345 0.000000 2.809665 3.708785 7.393941 2.462696 1.524888 2.886680 2.475078 1.423572 2.837317 0.000000 4.421917 3.766202 6.836268 2.467303 1.526041 2.903401 2.492097 2.848120 1.421515 2.458072 0.000000 4.652718 2.822613 6.362516 2.611609 3.796258 3.612602 4.192204 1.405289 3.644423 2.469204 4.173104 0.000000 6.550901 2.977233 5.119087 2.629527 3.788126 3.678604 4.238110 3.629736 1.407331 4.141610 2.455377 4.565928 0.000000 1.835597 4.849400 8.582598 3.766293 2.636316 4.170811 3.621005 2.422241 4.156019 1.403235 3.660207 2.817295 5.372121 0.000000 4.991801 4.960621 7.706847 3.791540 2.617227 4.210493 3.642751 4.165884 2.453114 3.638358 1.407791 5.412641 2.843765 4.614440 0.000000 7.734557 1.475737 2.498831 2.495142 4.985159 2.959502 4.454280 3.782140 3.231793 4.933428 4.523745 4.257802 3.351920 6.170623 5.585459 0.000000 4.114302 4.238374 7.741268 3.880956 4.353458 4.712822 4.953327 2.430672 4.747975 2.836835 4.969762 1.416261 5.711307 2.431999 6.098805 5.670429 0.000000 6.944444 4.391965 6.236990 3.897451 4.339505 4.778367 5.000665 4.733031 2.436791 4.931282 2.820744 5.720437 1.416799 6.059743 2.454714 4.688529 6.716021 0.000000 2.795085 5.086662 8.759196 4.343514 3.913533 4.950811 4.734415 2.818532 4.966830 2.461364 4.775499 2.459646 6.064308 1.410963 5.771898 6.503311 1.414128 6.874573 0.000000 6.271591 5.208840 7.441871 4.348754 3.887522 4.990841 4.760515 4.951290 2.820132 4.733461 2.439551 6.081165 2.456469 5.745764 1.417134 5.647929 6.888923 1.414402 6.753931 0.000000 8.906966 2.403184 1.480590 3.749639 6.337401 4.456136 5.948090 4.817299 4.365955 6.106505 5.756779 4.942757 4.121274 7.237218 6.715583 1.536389 6.317308 5.381782 7.352466 6.553043 0.000000 11.319251 4.821423 1.477276 6.174628 8.747590 6.672588 8.206653 7.210185 6.771699 8.526934 8.157897 7.169937 6.360738 9.620079 9.041467 3.786209 8.474422 7.463579 9.622832 8.730467 2.459500 0.000000 10.664207 4.433230 1.477717 5.429697 7.701323 5.812204 7.177637 6.786275 5.562164 7.881378 6.855645 7.202021 4.922698 9.161634 7.494534 3.133086 8.607838 5.780842 9.505588 7.018546 2.469740 2.445229 0.000000 2.777790 5.186690 8.528659 3.732124 1.101102 3.533884 2.224709 3.422428 3.423908 2.192850 2.200530 4.645691 4.639070 2.814040 2.787010 6.067442 4.952055 4.939096 4.215769 4.191299 7.430790 9.836799 8.718175 0.000000 5.640159 2.751543 5.420544 2.188711 3.313454 1.104575 2.217209 2.717608 3.460374 3.271701 3.903288 3.511347 4.599653 4.346111 5.253865 3.147608 4.546164 5.791869 4.905881 6.061614 4.533454 6.591223 6.095349 4.217288 0.000000 6.349374 2.826466 4.869753 2.205570 3.311412 1.103705 2.204876 3.449931 2.772154 3.892192 3.300926 4.551220 3.637739 5.222507 4.415767 2.673677 5.740503 4.673439 6.031945 4.992788 4.204587 6.255045 5.125045 4.214921 1.787376 0.000000 5.030320 4.576597 7.157164 3.320369 2.195866 2.210333 1.104273 3.903579 3.313167 3.439293 2.746337 5.239805 4.450248 4.565503 3.574727 4.870103 6.033455 5.002166 5.763863 4.636689 6.393612 8.559049 7.264858 2.544581 2.957986 2.337973 0.000000 4.100529 4.546618 7.554682 3.322836 2.199529 2.210172 1.104150 3.291121 3.919940 2.728734 3.454423 4.386246 5.280057 3.540049 4.575477 5.157249 4.929002 6.072748 4.586601 5.780714 6.629404 8.821351 7.989757 2.542098 2.354703 2.939368 1.784665 0.000000 5.745201 2.467421 5.627288 2.847528 4.631047 3.933232 4.838205 2.162798 3.980605 3.450861 4.804381 1.092606 4.671884 3.909701 6.039958 3.805869 2.195760 5.935532 3.457628 6.524803 4.207034 6.287155 6.589931 5.569816 3.730219 4.714134 5.837075 5.095692 0.000000 7.341648 2.661822 4.230363 2.886195 4.638471 4.038357 4.914620 3.967223 2.174184 4.777907 3.447242 4.655659 1.094825 5.986665 3.937941 2.818916 5.902261 2.186899 6.486959 3.450321 3.244098 5.385465 4.059164 5.575583 4.801745 3.911347 5.194016 5.909849 4.502431 0.000000 4.710550 5.914284 8.750510 4.643103 2.874708 4.868150 3.976599 4.818838 3.447782 3.997930 2.175984 6.063539 3.939803 4.752574 1.096167 6.576033 6.567199 3.449355 6.012304 2.186505 7.763498 10.101053 8.537671 2.601766 5.868210 5.128901 3.802654 4.754532 6.807702 5.033739 0.000000 7.939326 2.134577 2.724885 2.928551 5.233856 2.846601 4.393230 4.126539 3.911224 5.211811 5.038364 4.586236 4.268940 6.417066 6.186787 1.106884 5.946458 5.580960 6.752740 6.410806 2.172624 3.942979 3.524871 6.284279 2.727429 2.475118 4.784302 4.926878 4.159699 3.866637 7.097926 0.000000 7.835933 2.133085 2.817076 2.661309 4.824645 2.999444 4.316701 4.142018 2.887006 5.085394 4.127774 4.883728 2.784999 6.422592 5.003909 1.108064 6.282465 3.969519 6.953164 4.932492 2.200919 4.252248 2.895456 5.851587 3.503981 2.430020 4.506490 5.174862 4.599098 2.356480 6.006527 1.799977 0.000000 4.964936 4.897777 8.151980 4.785933 5.448315 5.652671 5.999394 3.427055 5.699968 3.932108 6.018429 2.182789 6.553701 3.422591 7.123537 6.293496 1.095340 7.580950 2.169876 7.838318 6.736306 8.717478 9.122470 6.035020 5.376902 6.650862 7.088395 5.928365 2.539269 6.622413 7.608150 6.555821 7.011171 0.000000 7.972291 5.060412 6.347669 4.800928 5.434505 5.726817 6.054624 5.676983 3.430346 5.972931 3.916506 6.551373 2.179969 7.070880 3.445712 5.192281 7.565670 1.095890 7.807017 2.177763 5.632556 7.478779 5.708975 6.022280 6.710992 5.522359 6.015622 7.135855 6.649347 2.518219 4.352537 6.148495 4.433599 8.361352 0.000000 2.908935 6.158765 9.802834 5.436264 4.808408 5.991867 5.665165 3.912259 6.010878 3.446112 5.720687 3.454837 7.083450 2.177195 6.610395 7.580388 2.188083 7.817738 1.093771 7.615033 8.388222 10.617398 10.576595 4.932704 5.902067 7.081892 6.665325 5.408075 4.370759 7.520897 6.732991 7.810586 8.045874 2.510438 8.735144 0.000000 6.916210 6.284530 8.333979 5.443894 4.790009 6.037355 5.699463 5.998610 3.915887 5.683437 3.432979 7.105290 3.447366 6.592253 2.181082 6.671144 7.838623 2.178480 7.620784 1.095769 7.514736 9.604419 7.785548 4.916508 7.118707 5.994049 5.469356 6.690682 7.565872 4.353893 2.517649 7.443038 5.900319 8.774373 2.505219 8.414961 0.000000 8.906250 2.626567 2.173525 3.896813 6.405830 4.903451 6.278047 4.884045 4.206769 6.148419 5.628074 4.983773 3.677213 7.246955 6.440657 2.177065 6.318085 4.830164 7.343957 6.102770 1.119882 2.925205 2.695397 7.478220 5.151825 4.723177 6.727421 7.052487 4.268574 2.658298 7.521421 3.094753 2.544759 6.721296 4.943837 8.362237 7.005872 0.000000 8.929995 2.578194 2.110960 4.024861 6.653460 4.752461 6.267120 4.809964 4.909932 6.188448 6.265135 4.639647 4.854105 7.177844 7.338753 2.146898 5.932194 6.180656 7.095895 7.299083 1.105303 2.544914 3.397028 7.753978 4.602637 4.694361 6.854850 6.808392 3.747703 4.025416 8.357281 2.491423 3.087538 6.200915 6.493443 8.078670 8.298231 1.787009 0.000000 11.180844 4.805933 2.122466 6.206564 8.811423 6.676030 8.235700 7.076953 7.021595 8.438645 8.389606 6.868175 6.794131 9.435632 9.394757 3.948771 8.099295 8.006193 9.312727 9.221113 2.687437 1.104232 3.398892 9.908571 6.424123 6.388947 8.695137 8.734873 5.920566 5.860620 10.432502 3.943453 4.651013 8.243483 8.129598 10.263292 10.155789 3.307907 2.306362 0.000000 12.232256 5.749196 2.120236 7.038529 9.553173 7.379792 8.903104 8.152996 7.598741 9.432947 8.955880 8.180604 7.161038 10.567066 9.800214 4.572730 9.498513 8.196185 10.622029 9.455386 3.408540 1.105004 2.668818 10.627861 7.287528 6.844652 9.162415 9.509498 7.321507 6.210458 10.849099 4.586276 4.908498 9.759813 8.160666 11.627284 10.292071 3.909982 3.575884 1.786877 0.000000 11.607802 5.155590 2.180965 6.535342 9.114597 7.250036 8.749720 7.500866 6.989798 8.834935 8.405531 7.384665 6.410813 9.888315 9.200046 4.301072 8.650904 7.424503 9.832363 8.761977 2.815503 1.119890 2.793247 10.202085 7.256777 6.893925 9.131572 9.424632 6.469430 5.358796 10.284264 4.689542 4.710134 8.838018 7.314553 10.804053 9.582987 2.850879 2.907056 1.800286 1.797895 0.000000 10.888732 4.740711 2.175212 5.747810 7.996986 6.372115 7.680075 7.035699 5.684599 8.133501 6.999909 7.399873 4.812120 9.380464 7.508704 3.665538 8.774900 5.526286 9.687402 6.858084 2.810266 2.793035 1.120696 9.002493 6.750807 5.769635 7.793651 8.558809 6.772989 3.854025 8.577802 4.297307 3.385803 9.256052 5.271761 10.740782 7.548419 2.572645 3.727570 3.812656 3.120392 2.677362 0.000000 11.644652 5.436665 2.119664 6.410989 8.627868 6.633679 7.989313 7.791423 6.565479 8.868788 7.812713 8.211850 5.942835 10.163546 8.421838 4.062281 9.619390 6.725693 10.522052 7.930181 3.415623 2.659859 1.104479 9.625872 6.859191 5.857189 7.996857 8.766190 7.581594 5.121222 9.439438 4.246358 3.819329 10.120291 6.601971 11.594970 8.648908 3.739596 4.215630 3.653138 2.404031 3.099991 1.800627 0.000000 10.026682 4.132719 2.132825 4.877794 6.939430 5.116676 6.377331 6.333532 4.870518 7.294761 6.068105 6.949359 4.276833 8.632847 6.653856 2.811160 8.362367 5.074511 9.125172 6.214938 2.724066 3.404179 1.103476 7.911158 5.529959 4.326228 6.354200 7.236121 6.488092 3.585465 7.662711 3.202639 2.228011 8.992549 5.089293 10.213233 6.975922 2.973282 3.769824 4.233596 3.657333 3.822281 1.799249 1.781572 0.000000 C20H22ClNO 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 0 305.6730999999998 AuxInfo=1/0/N:22,23,20,18,17,15,13,12,19,7,6,21,16,11,5,9,8,14,10,4,1,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,16.3,17.3,18.3,19.3/rA:45ClONCCCCC3C3C3C3C3C3C3C3CC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;;s4;s5s6;s4;s4;s5s8;s5s9;s8;s9;s1s10;s11;s2;s12;s13;s14s17;s15s18;s3s16;s3;s3;s5;s6;s6;s7;s7;s12;s13;s15;s16;s16;s17;s18;s19;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4077910 0.1433167 0.1195766 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= 17391 NPrTT= 87284 LenC2= 15150 LenP2D= 47564. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 3.80D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 268 268 268 268 268 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1363.68773607610 -1363.78895994456 -0.101223868463 -1364.00973302245 -0.220773077895 -1364.00606597636 0.003667046088 -1364.03258126425 -0.026515287889 -1364.03555421228 -0.002972948022 -1364.03564492846 -0.000090716186 -1364.03566899392 -0.000024065455 -1364.03574117964 -0.000072185725 -1364.03574056911 0.000000610532 -1364.03574192602 -0.000001356916 -1364.03574233513 -0.000000409103 -1364.03574239597 -0.000000060838 -1364.03574239827 -0.000000002304 -1364.03574239847 -0.000000000198 -1364.03574239844 0.000000000024 -1364.03574240 16 1.358057619839e+03 -7.286451800198e+03 2.518485042746e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=807738736. IVT= 261628 IEndB= 261628 NGot= 4160749568 MDV= 3364343285 LenX= 3364343285 LenY= 3364263320 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= 39903 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 4160748832 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=807490384. 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.70D-14 1.00D-09 XBig12= 4.14D+02 7.02D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.70D-14 1.00D-09 XBig12= 1.22D+02 1.96D+00. 135 vectors produced by pass 2 Test12= 1.70D-14 1.00D-09 XBig12= 5.85D-01 8.72D-02. 135 vectors produced by pass 3 Test12= 1.70D-14 1.00D-09 XBig12= 3.96D-04 1.43D-03. 83 vectors produced by pass 4 Test12= 1.70D-14 1.00D-09 XBig12= 5.67D-08 1.52D-05. 8 vectors produced by pass 5 Test12= 1.70D-14 1.00D-09 XBig12= 6.41D-12 1.58D-07. 3 vectors produced by pass 6 Test12= 1.70D-14 1.00D-09 XBig12= 2.59D-15 4.04D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 634 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 278.342 -0.540 238.268 12.012 5.920 162.569 474.708 20.279 426.629 40.779 21.314 289.853 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4051.900S Wed May 3 08:55:18 2017 -100.69834 -18.76766 -13.99354 -9.97356 -9.96247 -9.94183 -9.92216 -9.92106 -9.92081 -9.91673 -9.91381 -9.91316 -9.91287 -9.91240 -9.91128 -9.91070 -9.90726 -9.90585 -9.90567 -9.90564 -9.90540 -9.90521 -9.90395 -9.17733 -7.00287 -6.98946 -6.98920 -0.94016 -0.83837 -0.82149 -0.79131 -0.76169 -0.74338 -0.70822 -0.67999 -0.67621 -0.67303 -0.66543 -0.64228 -0.63862 -0.59428 -0.57855 -0.55425 -0.54589 -0.53786 -0.52457 -0.51970 -0.48515 -0.47268 -0.46204 -0.43645 -0.43208 -0.42874 -0.41754 -0.41188 -0.40579 -0.40374 -0.39947 -0.39400 -0.39050 -0.38195 -0.37530 -0.37233 -0.35612 -0.35041 -0.34786 -0.34082 -0.33509 -0.32967 -0.32642 -0.32538 -0.32172 -0.31407 -0.31150 -0.30875 -0.30281 -0.29621 -0.28126 -0.27853 -0.26689 -0.25908 -0.22842 -0.22303 -0.21536 -0.21294 -0.20880 -0.16408 -0.04779 -0.04304 -0.02913 -0.02785 -0.01237 0.04408 0.06569 0.08337 0.08539 0.09102 0.10049 0.10190 0.10627 0.10709 0.11113 0.11577 0.11918 0.12080 0.12932 0.13312 0.13671 0.14200 0.14456 0.14850 0.15207 0.16165 0.16459 0.16882 0.17080 0.17826 0.18280 0.18670 0.18905 0.19296 0.19521 0.20184 0.21126 0.21602 0.22037 0.22939 0.23279 0.23525 0.23785 0.24721 0.25323 0.25592 0.25938 0.26624 0.26732 0.27623 0.27896 0.27992 0.29346 0.30195 0.30295 0.30478 0.30967 0.31824 0.32834 0.33171 0.33399 0.33607 0.34246 0.35038 0.35327 0.35864 0.36398 0.36923 0.37326 0.37556 0.37829 0.37991 0.38806 0.38965 0.39778 0.40360 0.41035 0.41456 0.41877 0.42504 0.43145 0.44409 0.44571 0.45946 0.46214 0.46869 0.47320 0.47615 0.48458 0.49445 0.50914 0.51646 0.52641 0.53116 0.54051 0.54610 0.55892 0.56297 0.58487 0.59505 0.60785 0.62426 0.62648 0.63178 0.63563 0.64825 0.66644 0.67291 0.67939 0.69020 0.70381 0.71761 0.72379 0.74134 0.75665 0.76601 0.78476 0.80089 0.80904 0.84617 0.85104 0.87662 0.90464 0.90759 0.92122 0.92408 0.92930 0.93292 0.93963 0.95213 0.95980 0.97427 0.99534 1.01272 1.01793 1.02727 1.03665 1.04704 1.05055 1.07503 1.08454 1.08979 1.10455 1.11975 1.12694 1.13433 1.13903 1.15938 1.16878 1.16954 1.18859 1.20704 1.23236 1.24835 1.25953 1.26423 1.27383 1.29088 1.30256 1.32336 1.37581 1.38485 1.39622 1.47058 1.50042 1.50098 1.62501 1.89207 5.89048 5.92157 5.92929 8.86003 22.27896 22.40561 22.50569 22.52423 22.55577 22.56227 22.58521 22.58741 22.59230 22.60589 22.64524 22.65544 22.67035 22.69481 22.70166 22.71178 22.72046 22.76422 22.81023 22.81983 31.51580 41.62288 217.76778 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 Cl O N C C C 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 H -0.078082 -0.316281 -0.085921 -0.009322 -0.558574 -0.476614 -0.435291 0.302139 0.278674 0.484170 0.397361 -0.443334 -0.388098 -0.373131 -0.470503 -0.279893 -0.222295 -0.255565 -0.266016 -0.234651 -0.390585 -0.613274 -0.614519 0.266173 0.242857 0.237854 0.231642 0.237709 0.282884 0.252314 0.246654 0.224517 0.204744 0.229451 0.225509 0.251146 0.225872 0.191097 0.222593 0.228815 0.221761 0.189272 0.188693 0.224515 0.223529 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 23 Cl O N C C C C C C C C C C C C C C C C C C C C -0.078082 -0.316281 -0.085921 -0.009322 -0.292401 0.004098 0.034060 0.302139 0.278674 0.484170 0.397361 -0.160450 -0.135784 -0.373131 -0.223849 0.149369 0.007157 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