Gaussian 09 GINC-KIMIK2132 CBGUSER 000045502 EM64L-G09RevD.01 10-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 392.57849999999974 0 1 AuxInfo=1/0/N:15,26,25,13,9,11,10,20,21,16,14,19,12,8,23,22,7,18,17,24,2,1,3,6,5,4/E:(8,9)(15,16)(21,22)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3/rA:48ClClClOONCC3CCCC3CC3CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s7;s6;s10;s8s11;s9;s8;s6;s12;s4s14;s5s16s17;s13;s19;s19;s1s21;s2s20;s3s22s23;s4;s5;s7;s9;s9;s10;s10;s11;s11;s13;s13;s14;s15;s15;s15;s16;s20;s21;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1570.inp" -scrdir="/scratch/" chk=000045502.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 000045502 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 35 35 35 16 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 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 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 3 3 0 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 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 R49 R50 1 2 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 13 13 13 14 14 15 15 15 16 16 17 19 19 20 20 21 21 22 23 25 25 25 26 26 26 22 23 24 17 25 18 26 7 10 15 8 9 27 12 14 13 28 29 11 30 31 12 32 33 16 19 34 35 17 36 37 38 39 18 40 18 20 21 23 41 22 42 24 24 43 44 45 46 47 48 1.7305 1.7304 1.7383 1.3624 1.4263 1.3617 1.4265 1.488 1.4676 1.468 1.531 1.5409 1.0991 1.4056 1.4059 1.5217 1.0974 1.0965 1.5253 1.0972 1.0986 1.5011 1.097 1.0966 1.4025 1.5074 1.0971 1.0965 1.3958 1.0875 1.0936 1.0961 1.0962 1.3927 1.0877 1.3907 1.3869 1.387 1.395 1.0874 1.3949 1.0875 1.395 1.395 1.0934 1.0947 1.0945 1.0946 1.0945 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 17 18 7 7 10 6 6 6 8 8 9 7 7 12 7 7 7 13 13 28 6 6 6 11 11 30 10 10 10 12 12 32 8 8 11 9 9 9 19 19 34 8 8 17 6 6 6 37 37 38 12 12 18 4 4 14 5 5 16 13 13 20 19 19 23 19 19 22 1 1 21 2 2 20 3 3 22 4 4 4 43 43 44 5 5 5 46 46 47 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 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 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 25 26 10 15 15 8 9 27 9 27 27 12 14 14 13 28 29 28 29 29 11 30 31 30 31 31 12 32 33 32 33 33 11 16 16 19 34 35 34 35 35 17 36 36 37 38 39 38 39 39 18 40 40 14 18 18 16 17 17 20 21 21 23 41 41 22 42 42 21 24 24 20 24 24 22 23 23 43 44 45 44 45 45 46 47 48 47 48 48 117.0214 117.0554 112.3476 111.707 109.1067 114.5869 108.092 109.0848 109.5843 105.955 109.4562 121.1014 120.4355 118.4152 110.6899 110.6046 110.9192 109.8312 110.1774 104.4512 109.7072 110.2606 110.9815 107.7543 110.7067 107.3533 110.685 110.5726 108.6721 108.9571 110.1107 107.7974 119.9379 120.2334 119.8232 110.9842 111.4416 111.9737 108.4864 108.1808 105.5444 120.9952 120.1744 118.8298 111.8319 112.0103 110.4149 108.3962 105.8065 108.12 120.4218 119.9014 119.6731 119.4117 120.5558 120.0325 119.5292 120.6513 119.8171 119.4269 119.431 121.1421 119.4286 120.1161 120.4552 119.4347 120.1055 120.4596 117.3819 122.6223 119.9957 117.376 122.6214 120.0026 120.0033 120.0005 119.9963 108.2602 110.5096 110.6019 108.6756 108.6585 110.0725 110.4943 110.6225 108.2489 110.096 108.6675 108.6481 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 17 17 17 26 26 18 18 18 10 10 10 15 15 15 7 7 7 15 15 15 7 7 7 10 10 10 6 6 9 9 27 27 6 6 6 8 8 8 27 27 27 7 7 14 14 7 7 12 12 7 7 7 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 10 10 32 32 33 33 8 8 11 11 9 9 34 34 35 35 8 8 36 36 12 12 40 40 4 4 14 14 13 13 21 21 13 13 20 20 19 19 41 41 19 19 42 42 1 1 21 21 2 2 20 20 4 4 4 4 4 5 5 5 5 5 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 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 17 17 25 25 25 18 18 26 26 26 7 7 7 7 7 7 10 10 10 10 10 10 15 15 15 15 15 15 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 14 14 14 14 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 16 19 19 19 19 19 19 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 22 22 22 22 24 24 24 24 24 24 24 24 14 18 43 44 45 16 17 46 47 48 8 9 27 8 9 27 11 30 31 11 30 31 37 38 39 37 38 39 12 14 12 14 12 14 13 28 29 13 28 29 13 28 29 11 16 11 16 17 36 17 36 19 34 35 19 34 35 19 34 35 12 32 33 12 32 33 12 32 33 8 16 8 16 8 16 18 40 18 40 20 21 20 21 20 21 4 18 4 18 5 17 5 17 5 16 5 16 23 41 23 41 22 42 22 42 2 24 2 24 1 24 1 24 3 23 3 23 3 22 3 22 -90.0035 90.0038 179.8941 60.9841 -61.1628 -89.4325 89.9951 61.6253 -60.5549 -179.4904 35.8006 158.2986 -82.7661 158.7963 -78.7057 40.2297 -63.384 178.0945 59.2737 172.1707 53.6491 -65.1716 60.8011 -61.1124 178.3307 -174.3782 63.7082 -56.8487 -3.8831 178.6729 -125.5692 56.9868 116.4344 -61.0096 -63.6607 174.3737 58.9609 61.8477 -60.118 -175.5308 177.64 55.6743 -59.7385 -0.1647 178.9817 177.3296 -3.5239 -179.7482 0.5182 2.7401 -176.9935 179.926 58.896 -59.0688 -57.6559 -178.6858 63.3494 56.8736 -64.1564 177.8788 57.5175 -63.3204 178.5512 177.5782 56.7403 -61.3881 -65.303 173.8591 55.7307 -26.1225 154.7276 95.6697 -83.4803 -146.3001 34.5499 2.1557 -178.5379 -178.6969 0.6095 -90.0012 89.997 32.7541 -147.2476 146.7839 -33.2178 179.4652 -0.5421 -0.7977 179.195 179.534 0.1016 0.2261 -179.2064 -0.3402 179.0857 179.6671 -0.9069 179.9982 0.1539 0.0 -179.8443 -179.9988 -0.144 -0.0005 179.8542 179.9962 0.0002 -0.16 179.844 -179.994 0.0009 0.1517 -179.8534 -0.0076 179.994 179.9978 -0.0006 0.0059 -179.9957 -179.9983 0.0001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 270 288 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22578 NPrTT= 111294 LenC2= 18096 LenP2D= 54459. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 2.72D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00048 0.00307 0.00414 0.00493 0.00619 0.00902 0.00955 0.01223 0.01269 0.01314 0.01347 0.01606 0.01649 0.01994 0.02078 0.02118 0.02136 0.02155 0.02155 0.02156 0.02156 0.02177 0.02203 0.02212 0.02220 0.02222 0.02247 0.02520 0.03436 0.03625 0.03820 0.04253 0.04366 0.04805 0.04900 0.05532 0.05630 0.05633 0.06242 0.06394 0.07038 0.07432 0.08368 0.08466 0.08930 0.08982 0.09045 0.10196 0.10268 0.10753 0.10797 0.11287 0.12232 0.12802 0.14319 0.14898 0.15830 0.15943 0.15998 0.16000 0.16000 0.16007 0.16015 0.16029 0.16047 0.16062 0.16152 0.16508 0.17624 0.18609 0.20209 0.20277 0.21885 0.22503 0.23011 0.23278 0.23485 0.23614 0.24141 0.24570 0.24886 0.24991 0.25000 0.25003 0.25015 0.25255 0.26127 0.27595 0.28503 0.29170 0.29799 0.30374 0.30722 0.31465 0.32159 0.32457 0.32830 0.33012 0.33834 0.33936 0.33976 0.34000 0.34026 0.34060 0.34071 0.34092 0.34123 0.34202 0.34260 0.34287 0.34306 0.34341 0.34421 0.34454 0.34550 0.34787 0.34875 0.35087 0.35106 0.35117 0.35165 0.35741 0.39019 0.41105 0.41625 0.41785 0.42526 0.43434 0.44279 0.45923 0.46300 0.46368 0.46893 0.47529 0.48702 0.49752 0.52484 0.52685 RFO step: Lambda=-7.72961032D-09. 1 2 0.00140524 0.00000097 0.00000058 0.00000001 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 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 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 3.42728 3.42730 3.40213 2.67622 2.80099 2.67517 2.80127 2.82169 2.79902 2.79033 2.90108 2.95389 2.11955 2.68467 2.67741 2.93178 2.09118 2.09140 2.90372 2.09016 2.11680 2.86873 2.09375 2.09009 2.67456 2.86712 2.08921 2.08996 2.66056 2.07087 2.08511 2.11486 2.08728 2.66030 2.07068 2.69352 2.67861 2.67750 2.65883 2.06829 2.65949 2.06802 2.67257 2.67330 2.07988 2.09155 2.08778 2.09119 2.08816 2.07995 1.99838 1.99841 2.01153 1.96080 1.95313 1.97983 1.91052 1.91343 1.93308 1.86498 1.85750 2.13782 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0.00014 0.00010 0.00023 0.00031 0.00027 0.00005 0.00004 0.00004 -0.00011 -0.00011 -0.00011 0.00052 0.00052 0.00055 0.00067 0.00068 0.00070 -0.00014 -0.00008 -0.00021 -0.00015 -0.00019 -0.00013 -0.00011 -0.00013 -0.00008 -0.00007 -0.00009 -0.00004 -0.00008 -0.00009 -0.00004 0.00012 0.00008 0.00006 0.00002 -0.00006 -0.00009 0.00000 -0.00004 -0.00058 -0.00053 -0.00053 -0.00059 -0.00054 -0.00054 -0.00057 -0.00052 -0.00053 -0.00008 -0.00008 -0.00005 -0.00007 -0.00007 -0.00005 -0.00010 -0.00010 -0.00008 -0.00001 0.00003 0.00001 0.00005 -0.00002 0.00002 -0.00001 -0.00002 -0.00006 -0.00006 0.00145 0.00149 0.00141 0.00145 0.00138 0.00143 -0.00011 -0.00002 -0.00008 0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00009 0.00012 0.00000 0.00003 0.00005 0.00001 0.00001 -0.00003 -0.00004 -0.00007 0.00000 -0.00003 -0.00001 -0.00001 0.00003 0.00003 -0.00002 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00002 0.00003 0.00002 -0.00003 0.00001 -0.00003 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0.00004 0.00001 0.00002 -0.00002 -0.00002 -0.00002 0.00002 -0.00001 0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00009 -0.00009 -0.00008 -0.00008 -0.00012 -0.00020 -0.00012 -0.00011 -0.00011 0.00016 0.00011 0.00011 0.00013 0.00008 0.00008 -0.00010 -0.00009 -0.00011 -0.00006 -0.00005 -0.00006 0.00006 0.00005 0.00005 0.00001 0.00000 0.00000 -0.00014 -0.00008 -0.00006 0.00000 -0.00010 -0.00004 0.00011 0.00010 0.00009 0.00005 0.00005 0.00004 0.00010 0.00009 0.00008 0.00004 0.00006 -0.00001 0.00001 -0.00005 -0.00002 0.00001 0.00003 -0.00013 -0.00013 -0.00011 -0.00013 -0.00013 -0.00011 -0.00011 -0.00012 -0.00010 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00003 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00004 0.00002 -0.00002 0.00057 0.00059 0.00057 0.00059 0.00057 0.00059 0.00007 -0.00002 0.00004 -0.00005 -0.00009 -0.00002 -0.00006 0.00002 0.00001 -0.00007 0.00011 0.00003 0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00001 0.00000 -0.00001 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0.00004 -0.00002 -0.00001 0.00002 -0.00001 -0.00009 0.00010 -0.00001 0.00003 0.00000 -0.00003 0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00003 0.00004 0.00000 -0.00004 -0.00003 -0.00002 0.00004 0.00000 0.00004 0.00003 0.00001 0.00002 -0.00009 0.00004 0.00002 0.00000 -0.00007 0.00001 0.00000 -0.00008 -0.00007 -0.00057 -0.00060 -0.00053 -0.00013 -0.00017 -0.00062 -0.00058 -0.00059 0.00022 0.00025 0.00021 0.00036 0.00039 0.00035 -0.00006 -0.00005 -0.00006 -0.00017 -0.00016 -0.00017 0.00058 0.00057 0.00059 0.00069 0.00068 0.00070 -0.00028 -0.00017 -0.00027 -0.00015 -0.00028 -0.00017 -0.00001 -0.00002 0.00001 -0.00002 -0.00004 0.00000 0.00002 0.00000 0.00004 0.00017 0.00014 0.00005 0.00003 -0.00011 -0.00012 0.00000 -0.00001 -0.00071 -0.00066 -0.00065 -0.00072 -0.00067 -0.00065 -0.00069 -0.00064 -0.00062 -0.00009 -0.00008 -0.00006 -0.00008 -0.00007 -0.00005 -0.00010 -0.00010 -0.00007 0.00002 0.00004 0.00002 0.00005 0.00000 0.00002 -0.00001 -0.00005 -0.00004 -0.00007 0.00202 0.00209 0.00198 0.00204 0.00195 0.00202 -0.00005 -0.00005 -0.00004 -0.00004 -0.00008 -0.00003 -0.00004 0.00001 0.00011 0.00006 0.00011 0.00006 0.00008 0.00001 0.00001 -0.00005 -0.00006 -0.00010 0.00001 -0.00003 -0.00002 -0.00001 0.00004 0.00005 -0.00002 -0.00002 0.00002 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 3.42727 3.42730 3.40227 2.67619 2.80093 2.67517 2.80122 2.82164 2.79901 2.79031 2.90109 2.95389 2.11958 2.68470 2.67740 2.93177 2.09117 2.09139 2.90371 2.09016 2.11681 2.86872 2.09375 2.09010 2.67453 2.86712 2.08924 2.08995 2.66058 2.07087 2.08512 2.11488 2.08727 2.66031 2.07068 2.69353 2.67864 2.67747 2.65880 2.06831 2.65952 2.06802 2.67255 2.67332 2.07987 2.09156 2.08779 2.09119 2.08818 2.07995 1.99844 1.99844 2.01155 1.96082 1.95320 1.97981 1.91050 1.91343 1.93313 1.86500 1.85748 2.13783 2.07027 2.07502 1.96682 1.90662 1.90779 1.91853 1.90680 1.85384 1.91727 1.87728 1.96110 1.92297 1.91178 1.87266 1.91455 1.89265 1.92381 1.93132 1.92694 1.87397 2.08185 2.08494 2.11530 1.95497 1.87351 1.90033 1.93514 1.92271 1.87465 2.12276 2.11470 2.04571 1.93212 1.97259 1.91168 1.88036 1.87826 1.88587 2.12070 2.10448 2.05782 2.06541 2.13364 2.08300 2.06988 2.13355 2.07940 2.10589 2.10956 2.06735 2.10267 2.09856 2.08193 2.10321 2.09851 2.08146 2.06307 2.10102 2.11910 2.06349 2.10017 2.11952 2.11471 2.11395 2.05452 1.84048 1.92100 1.93693 1.91690 1.93122 1.91617 1.91984 1.93778 1.84021 1.91614 1.91806 1.93068 -2.07108 1.12214 -3.08770 1.12897 -0.99578 -2.04322 1.12733 1.12399 -1.00050 -3.09206 0.48332 2.65203 -1.59977 2.74860 -1.36587 0.66551 -1.04783 -3.14097 1.08509 2.96637 0.87323 -1.18389 0.95700 -1.15413 3.02542 -3.03122 1.14083 -0.96280 0.07643 -3.07774 -2.07995 1.04906 2.18701 -0.96716 -1.09966 3.04568 1.02405 1.09609 -1.04175 -3.06339 3.11700 0.97915 -1.04248 -0.05291 3.13848 3.10129 0.00950 -3.11848 0.01969 0.01099 -3.13402 3.05587 0.92775 -1.09651 -1.09617 3.05890 1.03463 0.93161 -1.19651 3.06241 1.01864 -1.09239 -3.13921 3.08374 0.97271 -1.07410 -1.14332 3.02884 0.98202 -0.48903 2.60186 1.59847 -1.59382 -2.61250 0.47840 -0.00704 3.11304 -3.09784 0.02224 -1.51406 1.59734 0.57839 -2.59340 2.65116 -0.52063 -3.12517 -0.03367 0.01971 3.11121 -3.12915 -0.01559 0.03340 -3.13623 -0.04575 3.12494 -3.13521 0.03548 3.10785 -0.04149 -0.00426 3.12958 -3.10848 0.03733 0.00357 -3.13381 3.13936 0.00227 0.00545 -3.13163 -3.13923 -0.00087 -0.00181 3.13655 -0.00134 3.13711 -3.13963 -0.00118 0.00194 -3.13651 3.13893 0.00048 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000004 0.008599 0.001405 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.999078e-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 R49 R50 1 2 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 13 13 13 14 14 15 15 15 16 16 17 19 19 20 20 21 21 22 23 25 25 25 26 26 26 22 23 24 17 25 18 26 7 10 15 8 9 27 12 14 13 28 29 11 30 31 12 32 33 16 19 34 35 17 36 37 38 39 18 40 18 20 21 23 41 22 42 24 24 43 44 45 46 47 48 1.8136 1.8137 1.8003 1.4162 1.4822 1.4156 1.4824 1.4932 1.4812 1.4766 1.5352 1.5631 1.1216 1.4207 1.4168 1.5514 1.1066 1.1067 1.5366 1.1061 1.1202 1.5181 1.108 1.106 1.4153 1.5172 1.1056 1.106 1.4079 1.0959 1.1034 1.1191 1.1045 1.4078 1.0958 1.4254 1.4175 1.4169 1.407 1.0945 1.4073 1.0943 1.4143 1.4146 1.1006 1.1068 1.1048 1.1066 1.105 1.1007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 17 18 7 7 10 6 6 6 8 8 9 7 7 12 7 7 7 13 13 28 6 6 6 11 11 30 10 10 10 12 12 32 8 8 11 9 9 9 19 19 34 8 8 17 6 6 6 37 37 38 12 12 18 4 4 14 5 5 16 13 13 20 19 19 23 19 19 22 1 1 21 2 2 20 3 3 22 4 4 4 43 43 44 5 5 5 46 46 47 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 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 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 25 26 10 15 15 8 9 27 9 27 27 12 14 14 13 28 29 28 29 29 11 30 31 30 31 31 12 32 33 32 33 33 11 16 16 19 34 35 34 35 35 17 36 36 37 38 39 38 39 39 18 40 40 14 18 18 16 17 17 20 21 21 23 41 41 22 42 42 21 24 24 20 24 24 22 23 23 43 44 45 44 45 45 46 47 48 47 48 48 114.499 114.5006 115.2522 112.3456 111.9059 113.436 109.4647 109.6316 110.7575 106.8557 106.4268 122.4878 118.6174 118.8909 112.692 109.2416 109.3097 109.9217 109.2492 106.218 109.8512 107.5595 112.3616 110.1787 109.5379 107.2961 109.6944 108.4406 110.2265 110.6576 110.4047 107.3714 119.281 119.458 121.1978 112.0077 107.3466 108.88 110.8784 110.1623 107.4094 121.6239 121.1611 117.2148 110.7003 113.0201 109.5326 107.7375 107.6157 108.053 121.506 120.5764 117.9067 118.3404 122.2464 119.3479 118.5958 122.242 119.1417 120.6636 120.8631 118.4513 120.4727 120.2386 119.2872 120.5043 120.235 119.2602 118.2039 120.3789 121.417 118.2271 120.3309 121.4416 121.1656 121.1214 117.7127 105.4517 110.0632 110.9757 109.8296 110.6496 109.794 109.996 111.0251 105.4363 109.7905 109.8961 110.6198 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 25 25 17 17 17 26 26 18 18 18 10 10 10 15 15 15 7 7 7 15 15 15 7 7 7 10 10 10 6 6 9 9 27 27 6 6 6 8 8 8 27 27 27 7 7 14 14 7 7 12 12 7 7 7 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 10 10 32 32 33 33 8 8 11 11 9 9 34 34 35 35 8 8 36 36 12 12 40 40 4 4 14 14 13 13 21 21 13 13 20 20 19 19 41 41 19 19 42 42 1 1 21 21 2 2 20 4 4 4 4 4 5 5 5 5 5 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 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 17 17 25 25 25 18 18 26 26 26 7 7 7 7 7 7 10 10 10 10 10 10 15 15 15 15 15 15 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 14 14 14 14 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 16 19 19 19 19 19 19 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 22 22 22 22 24 24 24 24 24 24 24 14 18 43 44 45 16 17 46 47 48 8 9 27 8 9 27 11 30 31 11 30 31 37 38 39 37 38 39 12 14 12 14 12 14 13 28 29 13 28 29 13 28 29 11 16 11 16 17 36 17 36 19 34 35 19 34 35 19 34 35 12 32 33 12 32 33 12 32 33 8 16 8 16 8 16 18 40 18 40 20 21 20 21 20 21 4 18 4 18 5 17 5 17 5 16 5 16 23 41 23 41 22 42 22 42 2 24 2 24 1 24 1 24 3 23 3 23 3 22 3 -118.6598 64.2984 -176.8793 64.7199 -57.0238 -117.0605 64.601 64.4354 -57.2913 -177.1284 27.6795 151.936 -91.6719 157.4625 -78.281 38.1111 -60.0332 -179.9612 62.1747 169.9699 50.042 -67.8222 54.799 -66.1593 173.3099 -173.7157 65.326 -55.2048 4.3949 -176.3322 -119.1572 60.1157 125.3225 -55.4046 -63.0053 174.5062 58.6731 62.8026 -59.6859 -175.5191 178.5898 56.1013 -59.7319 -3.0412 179.8136 177.6878 0.5426 -178.6698 1.1348 0.6298 -179.5657 175.1295 53.1943 -62.7883 -62.7648 175.3001 59.3174 53.4169 -68.5183 175.4991 58.3685 -62.5846 -179.86 176.6895 55.7364 -61.539 -65.5019 173.545 56.2696 -28.0203 149.0737 91.5844 -91.3216 -149.6851 27.4089 -0.4024 178.3673 -177.4914 1.2784 -86.8648 91.4012 33.0261 -148.7079 151.7887 -29.9453 -179.0564 -1.9266 1.1317 178.2615 -179.2828 -0.8917 1.9158 -179.6931 -2.6275 179.0427 -179.6405 2.0297 178.0626 -2.3782 -0.2446 179.3147 -178.0995 2.1443 0.2041 -179.5521 179.8731 0.1312 0.3097 -179.4322 -179.8633 -0.0487 -0.1047 179.7099 -0.0777 179.7421 -179.8883 -0.0686 0.1108 -179.7091 179.8473 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 392.57849999999974 AuxInfo=1/0/N:15,26,25,13,9,11,10,20,21,16,14,19,12,8,23,22,7,18,17,24,2,1,3,6,5,4/E:(8,9)(15,16)(21,22)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3/rA:48ClClClOONCC3CCCC3CC3CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s7;s6;s10;s8s11;s9;s8;s6;s12;s4s14;s5s16s17;s13;s19;s19;s1s21;s2s20;s3s22s23;s4;s5;s7;s9;s9;s10;s10;s11;s11;s13;s13;s14;s15;s15;s15;s16;s20;s21;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.489435 0.000000 3.197457 3.197313 0.000000 7.080782 10.201666 9.700125 0.000000 8.660095 11.276535 11.118534 2.777534 0.000000 8.041039 7.121043 8.691744 6.195687 6.476175 0.000000 7.165295 7.163681 8.227549 4.930476 5.708400 1.487958 0.000000 7.168160 8.081531 8.739963 3.674059 4.177471 2.540370 1.530956 0.000000 5.814041 5.813865 6.716430 5.220720 6.386469 2.452029 1.540907 2.509921 0.000000 9.175426 8.443779 10.004915 6.354364 6.086657 1.467644 2.455334 2.813131 3.749105 0.000000 8.871342 8.788690 10.025579 5.657350 4.892042 2.447511 2.945556 2.516915 4.109881 1.525306 0.000000 8.031367 8.814336 9.595917 4.156623 3.664360 2.881295 2.557851 1.405578 3.644337 2.489449 1.501090 0.000000 5.168613 5.168400 6.019556 5.519129 6.292794 2.948715 2.519263 2.980977 1.521660 4.093613 4.060964 3.711804 0.000000 6.709584 8.535697 8.702512 2.381595 3.662202 3.843413 2.549707 1.405894 3.045489 4.185865 3.795767 2.415133 3.577991 0.000000 8.730138 7.061357 8.979554 7.344003 7.842293 1.468028 2.446414 3.802184 3.085528 2.391562 3.741244 4.279786 3.842800 4.968477 0.000000 8.379398 9.813441 10.280426 3.657403 2.379769 4.282157 3.845552 2.434735 4.784218 3.761688 2.512838 1.402515 4.699355 2.781912 5.678824 0.000000 7.140948 9.572634 9.465858 1.362351 2.391489 4.977920 3.839803 2.438437 4.350347 5.041608 4.295261 2.794439 4.603624 1.395821 6.209396 2.408333 0.000000 7.967674 10.161112 10.219856 2.390932 1.361682 5.154445 4.346789 2.815884 5.071061 4.873754 3.796376 2.425892 5.078684 2.413625 6.507930 1.392736 1.390735 0.000000 3.972828 3.972629 4.512184 6.292314 7.337415 4.316707 3.860963 4.357488 2.496082 5.552094 5.543436 5.155986 1.507372 4.664689 4.945637 6.018096 5.614459 6.219871 0.000000 4.519261 2.675873 4.016692 7.651257 8.643159 4.796736 4.660784 5.437869 3.309210 6.107367 6.308432 6.182821 2.499984 5.906432 5.098335 7.162333 6.934410 7.497806 1.386902 0.000000 2.675947 4.519069 4.016639 5.899438 7.193517 5.398867 4.661859 4.841504 3.309300 6.555420 6.359156 5.694066 2.500124 4.757436 6.131150 6.310062 5.495342 6.222244 1.387005 2.415978 0.000000 1.730482 4.032051 2.718933 7.014518 8.418547 6.655481 5.966951 6.223960 4.530371 7.870336 7.717828 7.086844 3.781964 6.072203 7.246407 7.671084 6.760638 7.523127 2.402319 2.789899 1.394906 0.000000 4.032088 1.730446 2.718873 8.540677 9.686639 6.177062 5.966114 6.698386 4.530291 7.501234 7.676102 7.485237 3.781852 7.008930 6.396238 8.386212 7.974621 8.608100 2.402197 1.394956 2.789743 2.416110 0.000000 2.746507 2.746440 1.738259 8.262861 9.587274 6.985706 6.521957 7.032262 5.030975 8.281931 8.295035 7.875761 4.281297 7.079456 7.360103 8.608292 7.899715 8.619191 2.773925 2.416165 2.416062 1.394982 1.394955 0.000000 6.125781 9.877652 8.978814 1.426254 3.400516 6.900938 5.633267 4.469858 5.568549 7.225485 6.449121 4.979056 5.599555 3.218737 8.078120 4.466141 2.378183 3.229981 6.073678 7.453540 5.397162 6.340342 8.162550 7.677911 0.000000 9.926543 12.526250 12.420018 3.401015 1.426470 7.239578 6.490512 4.997175 7.353163 6.676553 5.587701 4.459127 7.455296 4.467927 8.517412 3.213314 3.231230 2.378235 8.572579 9.868154 8.467050 9.706264 10.950017 10.877479 4.268718 0.000000 7.748433 7.777149 8.822797 5.066112 6.102080 2.119284 1.099058 2.115844 2.170372 2.889984 3.629015 3.201032 3.467609 2.796903 2.547434 4.400041 4.111549 4.764246 4.658806 5.397202 5.378975 6.621265 6.636084 7.168957 5.921316 6.695113 0.000000 5.291840 6.130027 6.545582 4.647187 6.252914 3.414035 2.183783 2.759390 1.097415 4.598225 4.839435 4.071488 2.157033 2.751244 4.006646 5.015492 4.025829 4.998425 2.723064 3.704266 3.083457 4.244247 4.714612 4.937009 4.905557 7.197081 2.487419 0.000000 6.121644 5.292416 6.540007 6.218172 7.461473 2.699858 2.187077 3.472197 1.096515 4.140214 4.801077 4.562752 2.160749 4.048619 2.783909 5.787047 5.393674 6.133858 2.721936 3.084789 3.698806 4.708170 4.242785 4.932251 6.561642 8.387062 2.517197 1.734146 0.000000 9.894923 8.629090 10.467588 7.416198 6.959103 2.114975 3.407239 3.877632 4.540283 1.097210 2.133330 3.421839 4.738180 5.265353 2.590605 4.594831 6.087055 5.810961 6.120854 6.484114 7.236283 8.497556 7.866900 8.773323 8.257265 7.529433 3.828859 5.484806 4.770562 0.000000 9.777265 9.244001 10.733101 6.289959 6.118788 2.125010 2.718989 3.002576 4.193701 1.098633 2.172232 2.792017 4.831131 4.214438 2.695245 3.942441 5.041951 4.934910 6.288180 6.898148 7.214483 8.543505 8.278115 9.012853 7.326910 6.495174 2.740602 4.889220 4.556962 1.769162 0.000000 8.524866 8.236407 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1.407772 1.425350 0.000000 4.104823 4.105159 4.664113 6.583227 7.614105 4.392398 3.939002 4.507602 2.544213 5.593548 5.536034 5.232792 1.517216 4.881350 4.989905 6.150676 5.843530 6.438487 0.000000 4.619934 2.771783 4.122769 7.943300 8.935668 4.854944 4.724316 5.576286 3.365190 6.126589 6.293140 6.260008 2.550435 6.109697 5.105597 7.304091 7.163752 7.725032 1.417457 0.000000 2.771728 4.619423 4.123050 6.330103 7.596687 5.544212 4.819083 5.098257 3.408337 6.684644 6.446349 5.873713 2.552451 5.102052 6.234743 6.551146 5.856223 6.564895 1.416870 2.435222 0.000000 1.813639 4.106988 2.806538 7.498159 8.879560 6.787990 6.115312 6.485975 4.627072 7.989608 7.806446 7.279112 3.845597 6.433762 7.322854 7.940618 7.158619 7.907358 2.452033 2.806739 1.407340 0.000000 4.107490 1.813650 2.806260 8.894226 10.042411 6.240462 6.040706 6.865426 4.594854 7.531188 7.680822 7.592093 3.843790 7.253809 6.394118 8.568561 8.256170 8.888361 2.451855 1.406992 2.806195 2.421192 0.000000 2.807796 2.807464 1.800329 8.725327 10.045434 7.113366 6.664648 7.283927 5.143673 8.387369 8.375912 8.063621 4.380609 7.421538 7.419346 8.876737 8.282300 8.997025 2.863785 2.461170 2.460842 1.414265 1.414649 0.000000 7.229336 10.783644 10.055702 1.482220 3.116305 7.195303 5.948368 4.715879 6.012107 7.411075 6.571622 5.082361 6.111468 3.499069 8.408689 4.408833 2.437927 3.107050 6.778326 8.188540 6.265461 7.308704 9.002604 8.640468 0.000000 10.303224 12.854414 12.804674 3.121159 1.482370 7.404166 6.572086 5.080697 7.393337 6.927565 5.945934 4.703884 7.609280 4.403297 8.670572 3.489544 3.109094 2.437613 8.765762 10.091345 8.728608 9.999286 11.201648 11.187937 3.504080 0.000000 7.965410 7.828899 8.956157 5.045270 6.211407 2.147778 1.121617 2.147878 2.166336 3.041815 3.773910 3.310346 3.525558 2.762188 2.573414 4.484650 4.110115 4.818528 4.706895 5.417342 5.503038 6.725587 6.655321 7.255306 6.204635 6.759766 0.000000 5.527617 6.325999 6.780808 4.668376 6.336069 3.447365 2.192728 2.783632 1.106604 4.649763 4.840597 4.075648 2.191228 2.772454 4.059514 5.019491 4.034554 5.025311 2.820782 3.815272 3.232058 4.400679 4.842017 5.112761 5.360680 7.131789 2.456672 0.000000 6.255500 5.367028 6.647017 6.271379 7.576372 2.726275 2.193699 3.501122 1.106720 4.187052 4.802427 4.581995 2.182633 4.079691 2.817917 5.820203 5.432327 6.192474 2.737324 3.096493 3.751056 4.750266 4.254596 4.985982 7.033799 8.425161 2.482203 1.770169 0.000000 10.059071 8.570850 10.524796 7.507639 7.063261 2.098996 3.434491 3.887482 4.548966 1.106064 2.181053 3.462200 4.745475 5.283798 2.594233 4.657734 6.141952 5.877223 6.091225 6.415623 7.293926 8.534547 7.801313 8.785367 8.459613 7.875276 3.944158 5.501293 4.759875 0.000000 10.114583 9.377093 10.983593 6.323279 6.105139 2.170507 2.839816 3.014142 4.330065 1.120161 2.183371 2.788521 4.955973 4.223734 2.814501 3.897868 5.042009 4.899884 6.413702 7.000203 7.432821 8.755422 8.392895 9.208344 7.467962 6.663352 2.985929 5.024269 4.699476 1.793002 0.000000 8.629166 8.184433 9.563186 6.277566 5.442550 2.722032 3.365913 3.075874 4.128068 2.160031 1.107962 2.172291 3.672991 4.349984 4.026558 3.094970 4.880522 4.373016 5.044735 5.718954 5.996439 7.301332 7.076312 7.799120 6.883760 6.581496 4.332300 4.946662 4.786063 2.469895 3.088595 0.000000 10.072212 9.850800 11.213185 6.247138 4.981417 3.431551 4.001525 3.402973 5.203931 2.181639 1.106031 2.167629 5.134642 4.566700 4.615084 2.695330 4.852421 4.076761 6.602761 7.350390 7.479879 8.841473 8.732549 9.427534 7.037001 5.852207 4.664191 5.892575 5.885317 2.533832 2.497064 1.783993 0.000000 6.166086 5.308788 6.665000 6.435553 6.826303 2.611079 2.746000 3.363551 2.156847 3.607263 3.584743 3.716346 1.105561 4.314670 3.472515 4.855466 5.321454 5.564860 2.172509 2.716671 3.413615 4.589455 4.100271 4.893240 6.901948 7.998978 3.766007 3.079531 2.538092 3.994429 4.566095 3.028056 4.634556 0.000000 5.284092 6.170265 6.654547 4.948129 5.528703 3.468833 2.847179 2.748637 2.177275 4.277654 3.799254 3.236929 1.105958 3.204431 4.616604 4.012304 3.980027 4.351642 2.163752 3.415647 2.694588 4.082136 4.587068 4.882804 5.222551 6.732347 3.831461 2.508753 3.088470 4.986299 5.042065 3.429169 4.806617 1.782434 0.000000 6.815126 8.583579 8.729074 2.595727 4.626839 4.213427 2.749973 2.194336 2.950253 4.842343 4.726813 3.448126 3.848454 1.095857 5.108058 3.896547 2.143431 3.422525 4.789436 5.980411 4.893008 6.121956 7.016056 7.104531 3.669093 5.117169 2.683033 2.297993 3.806253 5.913650 4.833849 5.205893 5.533367 4.613432 3.529483 0.000000 8.257952 6.179498 8.206719 7.575757 8.443864 2.132974 2.693523 4.197762 2.795843 3.409730 4.586532 4.935182 3.641483 5.188588 1.103395 6.336433 6.537983 7.035355 4.427832 4.375664 5.672247 6.631832 5.569572 6.615262 8.538684 9.215202 2.759034 3.671818 2.122387 3.595589 3.835367 4.678006 5.511291 3.325068 4.518763 5.140930 0.000000 9.632344 7.973000 9.900197 7.419911 8.095958 2.173746 2.824569 4.071625 3.728070 2.802297 4.251079 4.654338 4.774290 5.094285 1.119134 5.991060 6.348370 6.730923 5.861647 6.045416 7.016466 8.114057 7.294992 8.263311 8.591494 8.652291 2.486946 4.459906 3.417925 3.027438 2.707134 4.722707 4.947397 4.463293 5.387060 5.165481 1.795090 0.000000 9.577126 7.194185 9.491729 8.301066 8.593047 2.119169 3.416421 4.628955 4.032531 2.663114 4.027118 4.881250 4.533529 5.887201 1.104539 6.270144 7.085417 7.250549 5.534991 5.461864 6.869125 7.906722 6.727241 7.873179 9.296098 9.379454 3.643944 5.032026 3.676145 2.322502 3.139102 4.119366 4.713405 3.847203 5.238101 6.129041 1.781893 1.799614 0.000000 9.558029 10.717383 11.374387 4.634094 2.612915 4.958122 4.773974 3.448102 5.742497 4.162618 2.781933 2.186682 5.559358 3.896657 6.359891 1.095755 3.425677 2.150918 6.919942 8.017296 7.353676 8.725685 9.288432 9.631626 5.139161 3.662119 5.417059 6.037675 6.716271 4.870388 4.301954 3.222119 2.512822 5.483309 4.780326 4.991607 7.059933 6.649057 6.757734 0.000000 5.714351 2.873171 4.970378 8.389492 9.211893 4.387570 4.573794 5.597682 3.437480 5.636887 5.981757 6.191358 2.766269 6.347363 4.445658 7.357099 7.478507 7.946913 2.183958 1.094493 3.433748 3.901056 2.164298 3.443292 8.772341 10.355967 5.259651 4.138019 2.988008 5.768828 6.539222 5.396584 7.009983 2.531592 3.757593 6.295912 3.724550 5.441492 4.637573 8.013777 0.000000 2.872406 5.713720 4.970583 5.407804 6.732556 5.661132 4.745991 4.713188 3.511051 6.674170 6.267077 5.473983 2.769646 4.483253 6.528658 5.958280 5.051174 5.791808 2.183271 3.433695 1.094348 2.164197 3.900386 3.442682 5.224970 7.838241 5.414474 3.125130 4.113276 7.402061 7.342254 5.911364 7.251383 3.747684 2.500835 4.301368 6.093191 7.228150 7.245320 6.783492 4.349785 0.000000 7.642550 11.516339 10.584645 2.068242 3.915223 8.117944 6.805748 5.641330 6.828311 8.369191 7.598250 6.092773 7.028763 4.332472 9.262976 5.416595 3.331470 4.063847 7.599703 8.996604 6.979696 7.913186 9.728735 9.269141 1.100624 3.959364 6.940041 6.068967 7.796556 9.437629 8.353171 7.953477 8.050266 7.875282 6.193708 4.311939 9.352067 9.374601 10.194510 6.130180 9.627815 5.927026 0.000000 6.135894 9.867165 9.000076 2.132502 3.775819 6.962999 5.706993 4.625324 5.501815 7.351365 6.534896 5.103592 5.447244 3.485880 8.160206 4.631721 2.756041 3.524136 5.933052 7.342606 5.290498 6.270448 8.067743 7.626289 1.106800 4.442481 6.066575 4.818232 6.503437 8.369308 7.552591 6.695772 7.129502 6.310641 4.564308 3.550870 8.175425 8.456552 9.039697 5.414405 8.008769 4.222737 1.806335 0.000000 7.800145 11.279637 10.620439 2.142423 2.418910 7.471682 6.367138 4.996493 6.551398 7.504656 6.481569 5.052610 6.483925 3.971973 8.782181 4.124295 2.711795 2.834888 7.231312 8.645046 6.776089 7.854293 9.504744 9.180370 1.104805 2.945589 6.733870 6.042794 7.622515 8.508341 7.587389 6.758540 6.808049 7.158029 5.497372 4.394018 9.010373 9.007562 9.590356 4.652452 9.187856 5.739269 1.813726 1.809358 0.000000 11.027272 13.169160 13.366368 3.779118 2.131640 7.219014 6.524952 5.091889 7.545298 6.574929 5.688717 4.602693 7.865939 4.618148 8.420209 3.464698 3.523270 2.752564 9.135677 10.398979 9.254283 10.576732 11.585592 11.694096 4.441332 1.106608 6.638793 7.387970 8.525407 7.473583 6.174811 6.450333 5.452924 8.146971 7.072239 5.382432 9.067979 8.309274 9.076652 3.521159 10.554494 8.438823 4.916699 5.343165 3.980342 0.000000 9.962122 12.722259 12.535605 2.427304 2.143325 7.475524 6.468662 5.051557 7.196577 7.178084 6.352452 4.985158 7.561020 4.119755 8.665871 3.964501 2.840547 2.714392 8.641228 9.985743 8.516659 9.743163 11.042883 10.961009 2.949015 1.105009 6.526462 6.787496 8.198614 8.195334 6.870254 7.018115 6.410940 8.075672 6.733425 4.627683 9.119927 8.586850 9.472110 4.388751 10.309084 7.597365 3.206255 3.985272 2.693413 1.809328 0.000000 10.870974 13.678173 13.491447 3.920970 2.068193 8.409341 7.605355 6.093974 8.370273 7.891987 6.815665 5.632527 8.478642 5.413813 9.709188 4.326264 4.066272 3.331049 9.580412 10.926949 9.459508 10.687930 11.998686 11.917563 3.960507 1.100661 7.837230 8.094915 9.423465 8.801230 7.661880 7.378754 6.643706 8.866306 7.542397 6.112206 10.256175 9.721566 10.388723 4.311957 11.230386 8.525988 4.273257 4.917906 3.204880 1.806943 1.813597 0.000000 0.2341855 0.0747128 0.0595579 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= 302 303 303 303 303 MxSgAt= 48 MxSgA2= 48. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22578 NPrTT= 111294 LenC2= 17810 LenP2D= 53421. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 3.19D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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= 302 302 302 302 302 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -2358.63129741874 -2358.66059939355 -0.029301974809 -2358.94893676623 -0.288337372685 -2358.99205111794 -0.043114351707 -2359.07042303141 -0.078371913476 -2359.07344872940 -0.003025697986 -2359.07371629978 -0.000267570382 -2359.07377352039 -0.000057220606 -2359.07377706111 -0.000003540721 -2359.07385507395 -0.000078012839 -2359.07385572890 -0.000000654953 -2359.07385550621 0.000000222688 -2359.07385595194 -0.000000445728 -2359.07385596848 -0.000000016543 -2359.07385596963 -0.000000001144 -2359.07385596965 -0.000000000027 -2359.07385596968 -0.000000000025 -2359.07385597 17 2.352154520310e+03 -1.106185981372e+04 3.599546156975e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1473803416. IVT= 345990 IEndB= 345990 NGot= 4160749568 MDV= 2704751633 LenX= 2704751633 LenY= 2704643608 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= 53956 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.60457757e+00 1.07446761e+00 2.30166430e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 17 17 17 8 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 0.005810280 -0.037533494 0.003541008 0.032091843 0.020183288 -0.002625061 0.031104018 -0.013984207 0.000754447 -0.023305820 -0.016492471 0.029574046 0.000530585 -0.031392204 -0.026854690 -0.000979451 0.002811726 -0.003314144 0.002709173 -0.004587084 -0.004172648 -0.001438136 0.009231822 0.002780383 -0.003839172 0.000493679 0.004078336 0.001910702 -0.003087146 -0.014019522 -0.003941159 0.001772746 0.002702420 0.000123940 0.001687002 -0.007924332 0.011437158 -0.004255866 -0.011163841 0.008278639 0.007821045 0.002079916 0.009235276 0.000001972 -0.004224670 0.000966717 0.007686573 0.000712851 0.016324446 0.012060111 0.003802932 -0.001696183 0.017561895 -0.005603611 -0.023919001 0.010167023 -0.003315008 0.007273900 0.006647267 0.000105700 0.000071093 -0.009575135 0.001805322 -0.012873777 0.019160674 -0.001157715 -0.022794943 -0.002843406 0.001293777 -0.001135874 0.000429045 -0.000128156 0.006750603 -0.012543574 -0.006022837 -0.014042384 -0.001938111 0.006365744 -0.001482803 0.002539248 0.014148604 -0.002224556 -0.005637339 0.002680020 0.003541597 0.005888884 0.001137044 0.004470163 0.006190075 0.000364860 -0.011140285 0.001224164 0.008073676 0.005010583 0.004032911 -0.004554640 -0.005631712 0.000835259 -0.004145561 -0.003479226 0.007244250 0.001627509 -0.007303416 -0.003333521 0.001635939 0.002315839 -0.003337101 0.004652160 0.005349188 -0.003620321 0.003159334 -0.006868303 0.003711747 0.012105839 -0.001655325 0.003675458 -0.004505947 -0.003905196 -0.000119364 -0.004198274 0.000726565 0.004394564 -0.001132413 -0.002981617 -0.003617274 -0.000216603 -0.002639140 -0.002807569 0.004226013 0.010393255 0.001198283 -0.000492938 0.000409904 -0.002075065 -0.008967958 -0.005387404 0.008659388 0.000159910 -0.001567417 -0.000264377 0.009073163 -0.000603166 -0.004265468 -0.003900385 0.037533494 0.009637234 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2359.10379141942 -2359.10381219268 -0.000020773252 -2359.10381220905 -0.000000016373 -2359.10381228848 -0.000000079433 -2359.10381230465 -0.000000016170 -2359.10381230843 -0.000000003782 -2359.10381230851 -0.000000000079 -2359.10381230851 0.000000000004 -2359.10381231 8 2.350332692910e+03 -1.093796842968e+04 3.538745661729e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1473803416. IVT= 345990 IEndB= 345990 NGot= 4160749568 MDV= 2704751633 LenX= 2704751633 LenY= 2704643608 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= 53956 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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-9.987518 -9.987474 -9.962460 -9.962067 -9.943424 -9.942943 -9.942733 -9.939607 -9.930542 -9.930512 -9.926887 -9.919388 -9.918931 -9.918122 -9.908849 -9.907683 -9.906243 -9.904267 -9.904080 -9.196027 -9.194132 -9.194051 -7.022459 -7.020275 -7.020195 -7.007925 -7.007090 -7.006097 -7.006019 -7.005463 -7.005381 -0.965719 -0.945916 -0.852420 -0.849191 -0.802506 -0.785664 -0.783884 -0.767264 -0.730851 -0.715484 -0.700206 -0.679342 -0.678755 -0.660521 -0.641371 -0.627733 -0.614149 -0.594992 -0.568426 -0.565353 -0.552611 -0.546298 -0.526705 -0.490216 -0.471758 -0.469089 -0.465018 -0.458019 -0.446365 -0.431200 -0.425228 -0.416295 -0.414067 -0.412404 -0.404263 -0.402344 -0.397777 -0.392080 -0.388067 -0.387233 -0.383620 -0.379685 -0.376889 -0.371175 -0.364497 -0.360270 -0.346807 -0.339183 -0.334856 -0.329288 -0.325894 -0.322974 -0.321983 -0.308492 -0.304311 -0.298562 -0.293713 -0.291323 -0.288873 -0.282977 -0.280520 -0.277501 -0.261981 -0.250334 -0.231035 -0.230287 -0.225627 -0.211342 -0.199307 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0.620479 0.621973 0.638401 0.650979 0.662461 0.666598 0.687348 0.693325 0.705428 0.713483 0.721265 0.726923 0.743336 0.754983 0.770613 0.779168 0.794173 0.806310 0.808717 0.836547 0.842972 0.856519 0.873994 0.882301 0.884384 0.896515 0.911558 0.919178 0.928823 0.933360 0.942306 0.945279 0.958789 0.959891 0.976541 0.977525 0.988337 1.004573 1.019601 1.038090 1.042770 1.050060 1.054687 1.070723 1.085563 1.091532 1.104540 1.115919 1.123368 1.129484 1.135681 1.139861 1.146521 1.156131 1.164619 1.174148 1.181674 1.195488 1.201158 1.234649 1.248020 1.269849 1.304810 1.319525 1.338982 1.355923 1.377806 1.413554 1.428957 1.477087 1.619464 1.725017 1.762420 5.835135 5.841598 5.869446 5.872977 5.890406 5.898674 5.903691 5.917039 5.973526 8.698925 8.848291 8.929824 22.265365 22.329399 22.510247 22.513101 22.520878 22.534155 22.534982 22.564441 22.590086 22.604729 22.617327 22.645737 22.669306 22.674033 22.680618 22.688187 22.710345 22.729252 22.768940 22.806767 31.553442 41.549963 41.564076 217.587781 217.758360 217.845304 137.016851 137.016859 137.016857 29.117556 29.117558 22.049132 15.955484 15.955058 15.956386 15.955444 15.955317 15.958651 15.958481 15.958543 15.955300 15.952776 15.954417 15.958415 15.957201 15.953918 15.954012 15.952829 15.953116 15.956780 15.955996 15.955863 21.398375 21.398231 21.398217 20.478460 20.478711 20.478702 20.497983 20.498584 20.497761 20.497753 20.498119 20.498119 2.434615 2.618890 1.679588 1.923826 2.555817 2.320700 1.643658 2.560195 1.585686 1.617478 1.840243 2.101653 1.730142 1.710152 1.610850 1.633245 1.633519 1.569640 1.555607 1.779284 1.513670 1.641706 1.510426 1.593715 1.471887 1.517505 1.307532 1.282390 1.370234 1.351719 1.757918 1.230310 1.631372 1.257740 1.339119 1.718456 1.364625 1.266228 1.319208 1.153898 1.278526 1.211304 1.381852 1.189311 1.252591 1.421632 1.593142 1.188624 1.293382 1.398269 1.325989 1.760720 1.446495 1.291436 1.770718 1.979554 1.624516 2.082584 1.608473 1.944374 2.267424 1.920648 2.617629 1.970053 1.767786 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2.950877 2.597566 2.859677 2.496935 2.782748 2.939166 2.451888 2.240868 2.882476 2.523993 3.197337 2.500847 2.550478 2.369365 3.031164 2.738204 2.487198 2.489898 2.666981 2.519565 2.458556 2.470306 2.757454 2.552679 2.793339 2.971888 3.155750 2.866237 2.812626 2.939997 2.926704 2.893564 2.796623 2.772323 2.841759 2.834982 2.803687 2.859031 2.827256 2.849195 2.894055 3.006630 2.953328 3.059871 2.989855 2.720674 2.650035 2.907767 2.865263 2.793845 2.746223 2.699480 2.812903 2.680194 3.023661 3.089704 2.974934 3.045355 2.786573 2.759971 2.929497 3.563266 2.989390 2.819356 2.765544 2.829740 2.930423 2.852620 3.188818 3.196683 2.999922 2.998956 2.935964 3.942662 5.401405 5.399975 16.523730 16.519961 16.516706 16.561761 16.513958 16.536836 16.576544 16.588197 16.505936 34.808415 34.889345 34.923707 57.406600 57.405248 57.402386 57.402144 57.407009 57.394299 57.406253 57.400898 57.403694 57.405923 57.406768 57.403838 57.393061 57.397269 57.393466 57.384641 57.397879 57.398357 57.384453 57.388175 80.071688 105.842648 105.839972 561.801533 561.987416 562.083220 2.350332692910D+03 PT10273.100S 2017-05-10T13:09:22.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 Cl Cl Cl O 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 0.024394 0.025456 0.052274 -0.269965 -0.272261 -0.108854 -0.143121 0.324311 -0.509976 -0.418818 -0.562364 0.360790 -0.553246 -0.563049 -0.657300 -0.582605 0.166422 0.195829 0.609864 -0.445353 -0.433465 -0.103401 -0.102968 -0.113526 -0.530575 -0.531707 0.220467 0.234739 0.235065 0.222790 0.201850 0.241622 0.215248 0.245488 0.235121 0.261297 0.230699 0.199273 0.235436 0.262473 0.275266 0.269479 0.233233 0.207760 0.236570 0.212383 0.235280 0.231675 0.00000 -13.99806 -9.98901 -9.98752 -9.98747 -9.96246 -9.96207 -9.94342 -9.94294 -9.94273 -9.93961 -9.93054 -9.93051 -9.92689 -9.91939 -9.91893 -9.91812 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0.15281 0.15765 0.16081 0.16234 0.16313 0.16500 0.17118 0.17452 0.17706 0.18183 0.18259 0.18590 0.19342 0.20016 0.20417 0.20654 0.20758 0.22009 0.22536 0.22928 0.23024 0.24449 0.25141 0.25419 0.25640 0.26061 0.26947 0.27991 0.28491 0.28618 0.29103 0.29719 0.30201 0.30642 0.31078 0.31337 0.31608 0.32174 0.32995 0.33276 0.33847 0.34159 0.34431 0.35048 0.35539 0.35846 0.36086 0.36774 0.37154 0.37718 0.37723 0.38812 0.39288 0.39449 0.40085 0.40828 0.41991 0.42194 0.43361 0.44219 0.44721 0.45003 0.45743 0.46166 0.47166 0.47802 0.48653 0.48968 0.49818 0.49840 0.50030 0.50530 0.52048 0.54149 0.54663 0.55796 0.56780 0.58247 0.58644 0.58971 0.60850 0.61339 0.61727 0.62048 0.62197 0.63840 0.65098 0.66246 0.66660 0.68735 0.69333 0.70543 0.71348 0.72127 0.72692 0.74334 0.75498 0.77061 0.77917 0.79417 0.80631 0.80872 0.83655 0.84297 0.85652 0.87399 0.88230 0.88438 0.89652 0.91156 0.91918 0.92882 0.93336 0.94231 0.94528 0.95879 0.95989 0.97654 0.97753 0.98834 1.00457 1.01960 1.03809 1.04277 1.05006 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0.23954 1.17440 0.81389 0.76145 0.36530 0.87901 0.80214 0.86186 0.08529 0.01662 0.06594 1.17441 0.81390 0.76288 0.36061 0.80730 0.85242 0.88242 0.09806 -0.00613 0.05048 1.17443 0.81392 0.75963 0.39338 0.91619 0.90657 0.74748 -0.20013 -0.29125 0.19984 1.17435 0.81399 0.74928 0.54724 0.89194 0.94839 0.78659 0.02742 0.24465 0.23557 1.17435 0.81399 0.74946 0.54736 0.91166 0.92911 0.78594 0.14005 0.13620 0.23560 1.17446 0.81391 0.74239 0.66560 0.94131 0.76240 0.83961 -0.07673 -0.05855 0.24611 1.17446 0.81391 0.74234 0.66693 0.85093 0.85217 0.84020 0.00213 -0.13653 0.24551 1.17438 0.81394 0.73132 0.71254 0.79378 0.90273 0.86772 -0.04157 -0.08004 0.24070 1.17438 0.81431 0.74654 0.69636 0.95273 0.75864 0.91431 0.19692 0.10305 0.17292 1.17438 0.81431 0.74652 0.69656 0.77831 0.95755 0.88985 0.10530 0.20808 0.15999 0.51187 0.27865 0.51534 0.25594 0.51602 0.26132 0.51648 0.26716 0.51125 0.29191 0.50991 0.25792 0.51261 0.26964 0.50711 0.25291 0.51189 0.25890 0.51250 0.22747 0.51528 0.26008 0.50883 0.29349 0.51329 0.25736 0.51189 0.22797 0.51032 0.21973 0.51049 0.22196 0.51398 0.25529 0.51286 0.26792 0.50954 0.23538 0.51277 0.26528 0.50959 0.23635 0.51405 0.25592 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 Cl Cl Cl O 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 -0.015783 -0.015506 0.035283 -0.299874 -0.300547 -0.132533 -0.146301 0.335922 -0.465454 -0.403382 -0.557417 0.362322 -0.560899 -0.561808 -0.639304 -0.583782 0.174102 0.203660 0.579934 -0.419408 -0.423704 -0.050507 -0.052044 -0.115502 -0.530157 -0.530858 0.209475 0.228719 0.222660 0.216360 0.196836 0.232170 0.217747 0.239980 0.229205 0.260032 0.224639 0.197676 0.229345 0.260140 0.269953 0.267549 0.230724 0.219219 0.255079 0.221951 0.254058 0.230026 0.00000 -1.96029886e+00 7.98905093e-01 1.97649899e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.9826 2.0306 0.5024 5.4039 -192.3838 -160.7501 -177.9173 6.1306 2.1121 -0.4002 -15.3668 16.2670 -0.9002 6.1306 2.1121 -0.4002 -598.5727 28.2424 -1.0948 -168.7286 3.6882 -0.6934 -105.8311 27.1176 4.1830 9.6109 -16681.3585 -4723.2637 -793.1541 335.0572 61.8676 227.8011 -15.3674 40.1005 10.0208 -3510.6690 -2974.5031 -994.0553 -32.9410 12.8164 -36.8192 0 -2359.1038123 6.177E-9 8.125E-6 -11.4248058,12.0941073,-0.6693015,4.5579573,1.5703095,-0.2975672 C01[X(C20H22Cl3N1O2)] -1.9602989 0.7989051 0.1976499 @ -0.000002896 -0.000011759 -0.000000099 0.000007236 -0.000003463 -0.000000727 0.000030644 -0.000020146 0.000000936 0.000002483 -0.000015081 -0.000014884 -0.000021566 0.000000909 0.000012395 0.000006815 -0.000008527 -0.000000575 0.000005474 -0.000001507 -0.000002603 0.000004788 -0.000000387 0.000001603 -0.000001385 0.000006560 0.000003060 0.000000761 -0.000000148 -0.000009063 0.000001466 0.000002013 0.000008068 -0.000008586 0.000000552 -0.000008055 0.000009823 -0.000002408 -0.000002704 0.000001513 0.000012091 -0.000003620 0.000013695 0.000000450 -0.000001204 0.000009837 0.000009414 0.000001611 -0.000001731 -0.000000430 0.000009168 -0.000001274 0.000004408 -0.000004217 -0.000013408 -0.000005949 -0.000001697 0.000005497 -0.000008217 0.000002905 0.000000294 0.000002923 -0.000002896 0.000004830 -0.000005245 -0.000000273 0.000000616 -0.000004069 -0.000000773 -0.000045853 0.000008055 -0.000003036 -0.000014579 0.000023617 0.000025803 0.000017899 0.000005503 -0.000022655 -0.000000276 0.000003232 0.000007638 -0.000001294 0.000000248 0.000000245 0.000000598 -0.000003123 0.000001804 0.000004085 0.000001052 0.000001148 0.000001030 0.000002273 0.000001914 0.000003252 0.000001092 -0.000001388 0.000002016 0.000002834 -0.000001529 -0.000000107 -0.000001542 -0.000002469 -0.000002336 -0.000001186 0.000002815 -0.000003376 -0.000004255 0.000000654 0.000004568 -0.000000902 -0.000000566 0.000003311 -0.000000181 0.000004720 0.000000966 -0.000002794 0.000000141 -0.000002847 0.000001823 0.000000177 0.000002557 -0.000002620 -0.000001154 -0.000002260 -0.000004693 -0.000000286 -0.000002970 0.000001956 -0.000000435 -0.000001875 -0.000000600 -0.000007638 -0.000003211 0.000000094 -0.000004952 -0.000003390 0.000006979 0.000006964 -0.000005560 0.000004286 0.000005224 -0.000005275 0.000006867 0.000000504 392.57849999999974 AuxInfo=1/0/N:15,26,25,13,9,11,10,20,21,16,14,19,12,8,23,22,7,18,17,24,2,1,3,6,5,4/E:(8,9)(15,16)(21,22)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3/rA:48ClClClOONCC3CCCC3CC3CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s7;s6;s10;s8s11;s9;s8;s6;s12;s4s14;s5s16s17;s13;s19;s19;s1s21;s2s20;s3s22s23;s4;s5;s7;s9;s9;s10;s10;s11;s11;s13;s13;s14;s15;s15;s15;s16;s20;s21;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000045502 EM64L-G09RevD.01 10-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C20H22Cl3NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 392.57849999999974 0 1 AuxInfo=1/0/N:15,26,25,13,9,11,10,20,21,16,14,19,12,8,23,22,7,18,17,24,2,1,3,6,5,4/E:(8,9)(15,16)(21,22)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3/rA:48ClClClOONCC3CCCC3CC3CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s7;s6;s10;s8s11;s9;s8;s6;s12;s4s14;s5s16s17;s13;s19;s19;s1s21;s2s20;s3s22s23;s4;s5;s7;s9;s9;s10;s10;s11;s11;s13;s13;s14;s15;s15;s15;s16;s20;s21;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3295.inp" -scrdir="/scratch/" chk=000045502-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 000045502 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 35 35 35 16 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 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 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 3 3 0 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 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| 0.000044 0.000010 0.073654 0.017931 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.030836e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2689.7862347426 328 748 328 108 108 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 392.57849999999974 AuxInfo=1/0/N:15,26,25,13,9,11,10,20,21,16,14,19,12,8,23,22,7,18,17,24,2,1,3,6,5,4/E:(8,9)(15,16)(21,22)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3/rA:48ClClClOONCC3CCCC3CC3CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s7;s6;s10;s8s11;s9;s8;s6;s12;s4s14;s5s16s17;s13;s19;s19;s1s21;s2s20;s3s22s23;s4;s5;s7;s9;s9;s10;s10;s11;s11;s13;s13;s14;s15;s15;s15;s16;s20;s21;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.608852 0.000000 3.263235 3.261126 0.000000 7.709380 10.605201 10.254678 0.000000 9.256044 11.690580 11.674906 2.936730 0.000000 8.282323 7.217419 8.870176 6.241496 6.563363 0.000000 7.422854 7.281277 8.425597 4.960280 5.799565 1.493175 0.000000 7.549007 8.291193 9.057531 3.739800 4.264844 2.531751 1.535183 0.000000 6.001414 5.944977 6.886541 5.285177 6.499705 2.495693 1.563134 2.549733 0.000000 9.416774 8.497987 10.163630 6.419800 6.142788 1.481177 2.512063 2.814303 3.801585 0.000000 9.083014 8.832608 10.167864 5.774045 4.982088 2.469961 2.988674 2.536229 4.113118 1.536585 0.000000 8.345255 8.969190 9.853017 4.257030 3.739100 2.898881 2.591909 1.420669 3.662593 2.497566 1.518067 0.000000 5.315771 5.313656 6.180891 5.701277 6.478170 3.045123 2.592571 3.090663 1.551434 4.148811 4.053959 3.757053 0.000000 7.198363 8.822641 9.117750 2.425042 3.757517 3.835047 2.539240 1.416827 3.087458 4.194443 3.831936 2.443497 3.715615 0.000000 8.916039 7.071371 9.077460 7.374472 7.935721 1.476579 2.467052 3.808613 3.138861 2.450734 3.793053 4.320932 3.925649 4.962566 0.000000 8.772006 10.049145 10.627634 3.756127 2.427666 4.313654 3.877914 2.449301 4.814975 3.772393 2.556074 1.415315 4.780520 2.801266 5.725144 0.000000 7.673279 9.904204 9.932796 1.416195 2.487693 4.997443 3.851985 2.466064 4.393359 5.068964 4.359391 2.841823 4.741625 1.407908 6.229083 2.442892 0.000000 8.482926 10.495298 10.685275 2.488231 1.415639 5.193424 4.384283 2.849913 5.130032 4.895452 3.856023 2.463206 5.216762 2.445589 6.552967 1.407771 1.425350 0.000000 4.104823 4.105159 4.664114 6.583227 7.614105 4.392398 3.939001 4.507602 2.544213 5.593548 5.536033 5.232792 1.517216 4.881350 4.989905 6.150676 5.843529 6.438486 0.000000 4.619934 2.771782 4.122769 7.943301 8.935668 4.854945 4.724317 5.576286 3.365190 6.126589 6.293140 6.260009 2.550435 6.109697 5.105597 7.304091 7.163752 7.725031 1.417458 0.000000 2.771730 4.619423 4.123051 6.330103 7.596687 5.544211 4.819083 5.098256 3.408337 6.684643 6.446348 5.873713 2.552451 5.102051 6.234742 6.551145 5.856223 6.564894 1.416870 2.435222 0.000000 1.813640 4.106987 2.806538 7.498159 8.879560 6.787990 6.115312 6.485975 4.627072 7.989608 7.806445 7.279112 3.845596 6.433762 7.322854 7.940618 7.158619 7.907358 2.452033 2.806738 1.407340 0.000000 4.107490 1.813650 2.806260 8.894226 10.042411 6.240463 6.040706 6.865426 4.594854 7.531188 7.680821 7.592093 3.843789 7.253809 6.394118 8.568561 8.256170 8.888360 2.451856 1.406992 2.806195 2.421191 0.000000 2.807797 2.807464 1.800328 8.725327 10.045434 7.113367 6.664649 7.283927 5.143673 8.387370 8.375911 8.063621 4.380609 7.421538 7.419346 8.876737 8.282301 8.997025 2.863786 2.461170 2.460843 1.414265 1.414649 0.000000 7.229337 10.783644 10.055703 1.482221 3.116305 7.195303 5.948369 4.715880 6.012108 7.411075 6.571622 5.082361 6.111469 3.499070 8.408689 4.408833 2.437928 3.107050 6.778326 8.188541 6.265462 7.308705 9.002604 8.640469 0.000000 10.303225 12.854414 12.804675 3.121160 1.482370 7.404166 6.572086 5.080698 7.393338 6.927566 5.945935 4.703885 7.609281 4.403298 8.670572 3.489545 3.109094 2.437614 8.765763 10.091346 8.728608 9.999287 11.201648 11.187938 3.504080 0.000000 7.965410 7.828899 8.956156 5.045270 6.211407 2.147778 1.121617 2.147877 2.166335 3.041815 3.773910 3.310346 3.525558 2.762187 2.573414 4.484650 4.110115 4.818528 4.706894 5.417341 5.503037 6.725586 6.655320 7.255306 6.204635 6.759766 0.000000 5.527618 6.325998 6.780809 4.668376 6.336069 3.447364 2.192728 2.783631 1.106603 4.649763 4.840596 4.075648 2.191229 2.772454 4.059513 5.019491 4.034554 5.025311 2.820782 3.815272 3.232057 4.400679 4.842017 5.112761 5.360681 7.131790 2.456671 0.000000 6.255501 5.367028 6.647017 6.271379 7.576372 2.726275 2.193699 3.501122 1.106720 4.187052 4.802426 4.581995 2.182633 4.079691 2.817916 5.820203 5.432326 6.192473 2.737324 3.096493 3.751055 4.750266 4.254596 4.985982 7.033800 8.425161 2.482202 1.770169 0.000000 10.059072 8.570850 10.524796 7.507639 7.063261 2.098996 3.434490 3.887482 4.548966 1.106064 2.181054 3.462200 4.745475 5.283798 2.594233 4.657735 6.141952 5.877223 6.091225 6.415624 7.293926 8.534547 7.801313 8.785368 8.459613 7.875277 3.944158 5.501293 4.759875 0.000000 10.114584 9.377093 10.983593 6.323279 6.105139 2.170507 2.839816 3.014142 4.330065 1.120161 2.183371 2.788521 4.955973 4.223734 2.814501 3.897868 5.042008 4.899883 6.413702 7.000203 7.432820 8.755421 8.392895 9.208345 7.467962 6.663353 2.985929 5.024268 4.699476 1.793002 0.000000 8.629166 8.184433 9.563186 6.277567 5.442550 2.722032 3.365913 3.075874 4.128069 2.160031 1.107963 2.172291 3.672991 4.349984 4.026558 3.094970 4.880522 4.373015 5.044735 5.718955 5.996438 7.301332 7.076312 7.799120 6.883760 6.581497 4.332300 4.946662 4.786063 2.469895 3.088595 0.000000 10.072212 9.850800 11.213185 6.247138 4.981417 3.431551 4.001524 3.402973 5.203931 2.181639 1.106031 2.167629 5.134642 4.566700 4.615083 2.695330 4.852420 4.076761 6.602761 7.350390 7.479878 8.841473 8.732549 9.427534 7.037001 5.852207 4.664191 5.892574 5.885317 2.533832 2.497064 1.783993 0.000000 6.166086 5.308788 6.665000 6.435553 6.826303 2.611080 2.746000 3.363551 2.156848 3.607263 3.584743 3.716347 1.105561 4.314670 3.472515 4.855466 5.321454 5.564860 2.172509 2.716671 3.413614 4.589454 4.100270 4.893240 6.901949 7.998978 3.766007 3.079531 2.538092 3.994430 4.566095 3.028056 4.634556 0.000000 5.284093 6.170265 6.654547 4.948130 5.528703 3.468832 2.847179 2.748637 2.177275 4.277654 3.799253 3.236929 1.105959 3.204431 4.616603 4.012304 3.980027 4.351642 2.163752 3.415648 2.694588 4.082136 4.587068 4.882804 5.222552 6.732348 3.831460 2.508753 3.088470 4.986299 5.042064 3.429169 4.806616 1.782433 0.000000 6.815127 8.583579 8.729074 2.595728 4.626839 4.213427 2.749974 2.194336 2.950253 4.842343 4.726813 3.448127 3.848454 1.095857 5.108058 3.896547 2.143431 3.422525 4.789436 5.980411 4.893008 6.121956 7.016056 7.104532 3.669094 5.117169 2.683033 2.297993 3.806253 5.913651 4.833849 5.205894 5.533367 4.613432 3.529483 0.000000 8.257952 6.179498 8.206719 7.575757 8.443864 2.132974 2.693522 4.197761 2.795843 3.409731 4.586532 4.935182 3.641483 5.188588 1.103395 6.336433 6.537982 7.035354 4.427833 4.375665 5.672246 6.631832 5.569572 6.615262 8.538685 9.215202 2.759033 3.671817 2.122387 3.595589 3.835367 4.678007 5.511291 3.325069 4.518763 5.140930 0.000000 9.632344 7.973000 9.900198 7.419912 8.095959 2.173746 2.824569 4.071625 3.728070 2.802297 4.251078 4.654338 4.774290 5.094285 1.119134 5.991060 6.348370 6.730923 5.861647 6.045416 7.016466 8.114056 7.294992 8.263312 8.591495 8.652292 2.486946 4.459905 3.417925 3.027438 2.707134 4.722707 4.947397 4.463293 5.387059 5.165481 1.795089 0.000000 9.577126 7.194186 9.491729 8.301066 8.593047 2.119169 3.416420 4.628954 4.032531 2.663114 4.027118 4.881249 4.533528 5.887201 1.104539 6.270143 7.085417 7.250549 5.534991 5.461864 6.869125 7.906722 6.727242 7.873180 9.296098 9.379454 3.643943 5.032025 3.676145 2.322502 3.139102 4.119366 4.713405 3.847204 5.238101 6.129040 1.781893 1.799613 0.000000 9.558029 10.717383 11.374387 4.634094 2.612915 4.958122 4.773974 3.448102 5.742497 4.162617 2.781933 2.186681 5.559358 3.896657 6.359891 1.095755 3.425676 2.150918 6.919941 8.017296 7.353675 8.725684 9.288432 9.631626 5.139161 3.662119 5.417058 6.037674 6.716271 4.870388 4.301954 3.222119 2.512822 5.483309 4.780325 4.991607 7.059933 6.649056 6.757733 0.000000 5.714351 2.873171 4.970378 8.389492 9.211893 4.387570 4.573794 5.597682 3.437480 5.636887 5.981756 6.191358 2.766268 6.347363 4.445657 7.357099 7.478506 7.946912 2.183958 1.094493 3.433748 3.901056 2.164298 3.443293 8.772342 10.355967 5.259650 4.138019 2.988008 5.768828 6.539222 5.396584 7.009983 2.531592 3.757593 6.295912 3.724550 5.441492 4.637573 8.013776 0.000000 2.872407 5.713720 4.970583 5.407804 6.732556 5.661132 4.745991 4.713188 3.511051 6.674170 6.267076 5.473983 2.769646 4.483252 6.528658 5.958279 5.051173 5.791807 2.183270 3.433696 1.094348 2.164198 3.900386 3.442683 5.224970 7.838241 5.414473 3.125130 4.113276 7.402061 7.342254 5.911364 7.251383 3.747684 2.500835 4.301368 6.093191 7.228149 7.245320 6.783492 4.349785 0.000000 7.642551 11.516339 10.584645 2.068242 3.915222 8.117943 6.805748 5.641330 6.828311 8.369191 7.598249 6.092773 7.028764 4.332472 9.262976 5.416594 3.331470 4.063847 7.599703 8.996604 6.979696 7.913186 9.728735 9.269142 1.100623 3.959363 6.940041 6.068968 7.796556 9.437629 8.353171 7.953477 8.050265 7.875282 6.193708 4.311939 9.352067 9.374601 10.194510 6.130180 9.627815 5.927026 0.000000 6.135894 9.867165 9.000076 2.132502 3.775819 6.963000 5.706994 4.625325 5.501815 7.351365 6.534896 5.103592 5.447245 3.485880 8.160206 4.631721 2.756041 3.524136 5.933052 7.342607 5.290498 6.270448 8.067744 7.626289 1.106800 4.442481 6.066575 4.818232 6.503437 8.369309 7.552591 6.695773 7.129502 6.310641 4.564309 3.550870 8.175425 8.456553 9.039697 5.414405 8.008769 4.222738 1.806334 0.000000 7.800144 11.279636 10.620438 2.142422 2.418910 7.471681 6.367138 4.996493 6.551397 7.504656 6.481569 5.052610 6.483925 3.971972 8.782181 4.124294 2.711795 2.834888 7.231311 8.645045 6.776088 7.854293 9.504744 9.180370 1.104804 2.945590 6.733870 6.042793 7.622514 8.508341 7.587388 6.758540 6.808049 7.158029 5.497371 4.394017 9.010373 9.007562 9.590355 4.652452 9.187855 5.739268 1.813725 1.809357 0.000000 11.027272 13.169160 13.366368 3.779118 2.131639 7.219014 6.524952 5.091890 7.545298 6.574929 5.688717 4.602693 7.865939 4.618147 8.420209 3.464699 3.523270 2.752564 9.135677 10.398979 9.254282 10.576732 11.585592 11.694097 4.441331 1.106608 6.638793 7.387970 8.525407 7.473583 6.174811 6.450333 5.452924 8.146971 7.072239 5.382432 9.067979 8.309274 9.076652 3.521159 10.554493 8.438822 4.916698 5.343164 3.980341 0.000000 9.962123 12.722259 12.535605 2.427304 2.143325 7.475524 6.468663 5.051558 7.196577 7.178084 6.352452 4.985159 7.561021 4.119756 8.665871 3.964501 2.840548 2.714393 8.641228 9.985744 8.516659 9.743164 11.042883 10.961010 2.949015 1.105009 6.526463 6.787496 8.198615 8.195334 6.870254 7.018115 6.410940 8.075673 6.733425 4.627684 9.119927 8.586851 9.472110 4.388751 10.309084 7.597365 3.206255 3.985272 2.693413 1.809328 0.000000 10.870974 13.678173 13.491447 3.920970 2.068193 8.409341 7.605355 6.093974 8.370273 7.891987 6.815665 5.632527 8.478643 5.413813 9.709187 4.326264 4.066272 3.331049 9.580412 10.926949 9.459507 10.687930 11.998685 11.917563 3.960507 1.100661 7.837230 8.094915 9.423465 8.801230 7.661880 7.378754 6.643706 8.866306 7.542396 6.112206 10.256174 9.721566 10.388723 4.311956 11.230386 8.525988 4.273257 4.917906 3.204881 1.806943 1.813597 0.000000 C20H22Cl3NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 392.57849999999974 AuxInfo=1/0/N:15,26,25,13,9,11,10,20,21,16,14,19,12,8,23,22,7,18,17,24,2,1,3,6,5,4/E:(8,9)(15,16)(21,22)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3/rA:48ClClClOONCC3CCCC3CC3CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s7;s6;s10;s8s11;s9;s8;s6;s12;s4s14;s5s16s17;s13;s19;s19;s1s21;s2s20;s3s22s23;s4;s5;s7;s9;s9;s10;s10;s11;s11;s13;s13;s14;s15;s15;s15;s16;s20;s21;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2341855 0.0747128 0.0595579 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= 22578 NPrTT= 111294 LenC2= 17810 LenP2D= 53421. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 3.19D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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= 302 302 302 302 302 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -2358.70906865561 -2358.27451581876 0.434552836842 -2358.69421928661 -0.419703467848 -2358.86231285282 -0.168093566208 -2359.07565918703 -0.213346334209 -2359.09764238842 -0.021983201389 -2359.10341218315 -0.005769794735 -2359.10361072280 -0.000198539649 -2359.10363452214 -0.000023799339 -2359.10363825289 -0.000003730752 -2359.10380964253 -0.000171389634 -2359.10381019395 -0.000000551425 -2359.10380993563 0.000000258322 -2359.10381034194 -0.000000406311 -2359.10381035080 -0.000000008858 -2359.10381035149 -0.000000000688 -2359.10381035156 -0.000000000070 -2359.10381035163 -0.000000000076 -2359.10381035 18 2.350332713062e+03 -1.093796838412e+04 3.538745625968e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1473803956. IVT= 346530 IEndB= 346530 NGot= 4160749568 MDV= 2704751093 LenX= 2704751093 LenY= 2704643068 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= 53956 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160748756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1473471751. 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= 53956 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 2.38D-14 1.00D-09 XBig12= 5.08D+02 8.68D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 2.38D-14 1.00D-09 XBig12= 1.29D+02 2.32D+00. 144 vectors produced by pass 2 Test12= 2.38D-14 1.00D-09 XBig12= 7.58D-01 1.35D-01. 144 vectors produced by pass 3 Test12= 2.38D-14 1.00D-09 XBig12= 1.34D-03 4.65D-03. 100 vectors produced by pass 4 Test12= 2.38D-14 1.00D-09 XBig12= 2.91D-07 6.45D-05. 9 vectors produced by pass 5 Test12= 2.38D-14 1.00D-09 XBig12= 3.80D-11 5.40D-07. 2 vectors produced by pass 6 Test12= 2.38D-14 1.00D-09 XBig12= 8.04D-15 4.95D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 687 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 264.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 324.050 18.816 304.373 20.442 -11.397 163.956 504.920 40.580 545.008 51.158 -37.499 311.927 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5079.200S 2017-05-10T13:20:22.000+02:00 -100.71718 -100.71520 -100.71512 -18.78390 -18.78360 -13.99806 -9.98901 -9.98752 -9.98747 -9.96246 -9.96207 -9.94342 -9.94294 -9.94273 -9.93961 -9.93054 -9.93051 -9.92689 -9.91939 -9.91893 -9.91812 -9.90885 -9.90768 -9.90624 -9.90427 -9.90408 -9.19603 -9.19413 -9.19405 -7.02246 -7.02027 -7.02019 -7.00792 -7.00709 -7.00610 -7.00602 -7.00546 -7.00538 -0.96572 -0.94592 -0.85242 -0.84919 -0.80251 -0.78566 -0.78388 -0.76726 -0.73085 -0.71548 -0.70021 -0.67934 -0.67875 -0.66052 -0.64137 -0.62773 -0.61415 -0.59499 -0.56843 -0.56535 -0.55261 -0.54630 -0.52671 -0.49022 -0.47176 -0.46909 -0.46502 -0.45802 -0.44636 -0.43120 -0.42523 -0.41630 -0.41407 -0.41240 -0.40426 -0.40234 -0.39778 -0.39208 -0.38807 -0.38723 -0.38362 -0.37969 -0.37689 -0.37117 -0.36450 -0.36027 -0.34681 -0.33918 -0.33486 -0.32929 -0.32589 -0.32297 -0.32198 -0.30849 -0.30431 -0.29856 -0.29371 -0.29132 -0.28887 -0.28298 -0.28052 -0.27750 -0.26198 -0.25033 -0.23104 -0.23029 -0.22563 -0.21134 -0.19931 -0.17037 -0.06711 -0.06260 -0.05994 -0.04394 -0.03557 -0.00122 0.01313 0.02873 0.05322 0.06464 0.07330 0.07377 0.07738 0.08512 0.08913 0.09789 0.10669 0.11109 0.11214 0.11731 0.12179 0.12828 0.13117 0.13845 0.14277 0.14760 0.15281 0.15765 0.16081 0.16234 0.16313 0.16500 0.17118 0.17452 0.17706 0.18183 0.18259 0.18590 0.19342 0.20016 0.20417 0.20654 0.20758 0.22009 0.22536 0.22928 0.23024 0.24449 0.25141 0.25419 0.25640 0.26061 0.26947 0.27991 0.28491 0.28618 0.29103 0.29719 0.30201 0.30642 0.31078 0.31337 0.31608 0.32174 0.32995 0.33276 0.33847 0.34159 0.34431 0.35048 0.35539 0.35846 0.36086 0.36774 0.37154 0.37718 0.37723 0.38812 0.39288 0.39449 0.40085 0.40828 0.41990 0.42194 0.43361 0.44219 0.44721 0.45003 0.45743 0.46166 0.47166 0.47802 0.48653 0.48968 0.49817 0.49840 0.50030 0.50530 0.52048 0.54150 0.54664 0.55796 0.56780 0.58247 0.58644 0.58971 0.60850 0.61339 0.61727 0.62048 0.62198 0.63840 0.65098 0.66246 0.66660 0.68735 0.69332 0.70543 0.71348 0.72126 0.72692 0.74334 0.75498 0.77061 0.77917 0.79417 0.80631 0.80872 0.83655 0.84297 0.85652 0.87399 0.88230 0.88438 0.89651 0.91156 0.91918 0.92882 0.93336 0.94231 0.94528 0.95879 0.95989 0.97654 0.97752 0.98834 1.00457 1.01960 1.03809 1.04277 1.05006 1.05469 1.07072 1.08556 1.09153 1.10454 1.11592 1.12337 1.12948 1.13568 1.13986 1.14652 1.15613 1.16462 1.17415 1.18167 1.19549 1.20116 1.23465 1.24802 1.26985 1.30481 1.31953 1.33898 1.35592 1.37781 1.41356 1.42896 1.47709 1.61947 1.72502 1.76242 5.83514 5.84160 5.86945 5.87298 5.89041 5.89867 5.90369 5.91704 5.97353 8.69893 8.84829 8.92982 22.26536 22.32940 22.51025 22.51310 22.52088 22.53415 22.53498 22.56444 22.59009 22.60473 22.61733 22.64574 22.66931 22.67403 22.68062 22.68819 22.71035 22.72925 22.76894 22.80677 31.55344 41.54996 41.56408 217.58778 217.75836 217.84530 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 Cl Cl Cl O 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 -0.015786 -0.015509 0.035284 -0.299873 -0.300545 -0.132550 -0.146280 0.335918 -0.465455 -0.403380 -0.557402 0.362278 -0.560892 -0.561783 -0.639296 -0.583770 0.174093 0.203659 0.579936 -0.419414 -0.423707 -0.050501 -0.052042 -0.115503 -0.530154 -0.530848 0.209474 0.228719 0.222660 0.216361 0.196835 0.232165 0.217743 0.239976 0.229206 0.260028 0.224639 0.197675 0.229344 0.260139 0.269953 0.267550 0.230724 0.219220 0.255080 0.221949 0.254056 0.230024 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 24 25 26 Cl Cl Cl O O N C C C C C C C C C C C C C C C C C C C C -0.015786 -0.015509 0.035284 -0.299873 -0.300545 -0.132550 0.063193 0.335918 -0.014076 0.009817 -0.107494 0.362278 -0.091709 -0.301755 0.012362 -0.323631 0.174093 0.203659 0.579936 -0.149461 -0.156157 -0.050501 -0.052042 -0.115503 0.174870 0.175181 0.00000 -1.96107313e+00 7.96744307e-01 1.98554912e-01 3.24050172e+02 1.88158237e+01 3.04373388e+02 2.04418204e+01 -1.13969940e+01 1.63956245e+02 -5.8544 -0.0018 -0.0008 -0.0006 1.7252 6.5379 9.4332 16.4923 24.6676 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.5074 13.7622 24.5212 37.4040 50.6782 65.0679 75.1701 82.0828 91.4512 105.8954 138.0169 157.8928 159.7497 167.1483 182.6245 191.2040 194.0128 195.2373 198.2105 206.8732 235.5830 243.0631 250.9896 278.0861 303.5986 320.1181 325.1911 332.6010 338.4396 355.1523 393.1688 408.9545 416.4389 439.2467 459.9489 492.2962 499.3459 500.6893 511.7835 527.7494 566.1255 590.9061 632.2741 663.8884 691.4190 702.6732 709.2772 715.3395 741.7684 752.5556 765.6095 770.9320 824.0108 862.7934 887.0974 891.5643 897.3827 901.1205 905.9731 912.9990 954.1052 967.3726 983.5797 1006.1948 1017.5333 1036.5843 1063.5606 1072.5323 1080.6797 1109.3812 1113.5351 1115.6093 1121.4948 1141.4807 1143.7989 1150.3219 1158.4643 1168.9500 1185.9877 1192.0796 1199.5742 1209.5444 1224.5401 1228.1216 1245.4375 1267.8273 1272.2857 1286.6117 1293.0228 1316.4528 1332.7059 1347.1477 1358.4133 1370.4576 1374.7168 1382.2636 1395.1980 1425.1244 1427.9100 1434.5310 1444.5456 1447.2722 1457.8406 1459.4263 1464.6421 1473.8108 1477.6169 1479.5246 1484.7664 1487.4794 1489.7270 1491.1306 1552.1420 1572.7385 1587.1990 1618.5164 2826.0473 2853.8592 2867.6633 2969.9633 2971.7645 2979.4539 2992.6284 2999.6011 3026.5545 3028.0025 3038.8162 3041.6498 3065.2459 3066.2880 3068.2782 3083.7487 3120.4287 3121.5027 3137.4375 3142.5119 3155.5668 3158.4440 9.4775 7.5716 4.2679 5.1454 8.5481 3.4328 3.2857 13.7630 4.4384 2.7256 2.6872 1.5754 1.1229 1.9819 3.2978 4.6220 5.3140 11.8816 2.3178 2.2916 2.9353 3.0930 3.4355 4.0464 3.6291 4.3839 5.1340 5.5659 3.6126 4.2920 3.4129 5.1800 5.6952 5.6405 3.0991 4.8139 5.2832 3.5147 5.3321 4.5896 3.9324 5.5341 4.8111 6.4208 4.5868 3.9175 3.2862 5.6753 3.0731 7.1328 1.8556 3.4506 1.9723 1.8362 1.6368 1.3635 2.1464 1.7762 3.2508 3.5768 6.2487 2.6561 2.3575 5.7624 1.9401 2.1966 2.6035 1.9119 3.7335 1.4147 1.2421 1.2429 2.2668 1.4771 1.8177 1.3560 1.4800 1.3950 1.7310 1.5812 2.0147 1.3985 1.8183 2.3420 1.6866 1.3514 2.8759 1.6032 1.5497 1.5715 1.6917 1.4390 6.4552 2.9907 1.8628 2.7999 2.6841 1.1733 3.8185 1.1830 1.2015 1.2749 1.0580 1.0626 1.0681 1.0593 1.0558 1.0849 1.1323 1.0555 1.3756 1.8402 8.0673 8.4712 7.1884 7.1878 1.0808 1.0682 1.0598 1.0310 1.0314 1.0615 1.0595 1.0594 1.0876 1.0738 1.0997 1.0996 1.1042 1.1038 1.1034 1.1000 1.1027 1.1028 1.0908 1.0918 1.0921 1.0932 0.0004 0.0008 0.0015 0.0042 0.0129 0.0086 0.0109 0.0546 0.0219 0.0180 0.0302 0.0231 0.0169 0.0326 0.0648 0.0996 0.1178 0.2668 0.0537 0.0578 0.0960 0.1077 0.1275 0.1844 0.1971 0.2647 0.3199 0.3628 0.2438 0.3190 0.3108 0.5104 0.5819 0.6412 0.3863 0.6874 0.7762 0.5191 0.8229 0.7531 0.7426 1.1385 1.1332 1.6674 1.2919 1.1396 0.9740 1.7111 0.9963 2.3801 0.6408 1.2083 0.7890 0.8053 0.7589 0.6386 1.0184 0.8498 1.5720 1.7567 3.3514 1.4645 1.3438 3.4373 1.1835 1.3906 1.7351 1.2958 2.5690 1.0259 0.9074 0.9114 1.6798 1.1340 1.4011 1.0572 1.1703 1.1231 1.4345 1.3239 1.7081 1.2055 1.6064 2.0813 1.5414 1.2799 2.7428 1.5636 1.5265 1.6046 1.7703 1.5387 7.0181 3.3095 2.0742 3.1519 3.0783 1.4040 4.5872 1.4344 1.4772 1.5733 1.3249 1.3335 1.3500 1.3557 1.3582 1.3993 1.4707 1.3760 1.7987 2.4107 11.4509 12.3455 10.6695 11.0937 5.0857 5.1257 5.1350 5.3582 5.3668 5.5520 5.5904 5.6161 5.8697 5.8010 5.9830 5.9938 6.1127 6.1147 6.1202 6.1630 6.3259 6.3308 6.3260 6.3524 6.4070 6.4253 0.0203 0.1142 0.0782 0.1497 0.1364 0.2567 4.0202 0.2326 0.2307 7.5094 4.6949 1.1133 0.2331 1.0534 0.6192 1.4264 0.0724 0.0788 1.3203 0.9682 2.5794 6.3922 4.0374 6.8978 1.7592 4.6444 1.8329 2.4423 0.3867 1.0632 0.7461 3.1874 3.6006 20.8027 9.5791 0.6940 1.7287 6.2930 0.0243 0.5373 5.4290 5.7049 14.6209 2.0245 6.7865 5.4376 2.6069 7.9418 3.5338 58.8276 36.8855 2.7814 4.0408 17.1767 6.7622 0.5129 9.3386 34.5267 13.7772 11.1472 86.7504 18.3032 11.2477 6.6415 2.6322 24.1654 6.3291 9.6407 45.4742 7.9015 17.2354 2.6358 25.5489 16.2307 44.7015 4.2859 20.4507 13.6735 16.7533 9.5210 17.1955 22.2551 47.1004 0.7979 12.0677 19.2836 79.0083 32.1498 9.7682 13.5798 22.4329 13.1031 8.0847 3.0400 27.1323 54.9476 7.9546 0.0193 69.6055 9.8602 10.9695 13.9073 12.6539 6.5163 2.9307 13.3914 4.9422 9.6267 9.6540 13.5156 75.8302 107.7435 62.2203 0.6387 46.0429 1.2991 44.2646 57.6585 226.9891 95.3580 55.6188 21.8328 4.8707 39.8277 39.7421 53.9503 15.4587 35.6867 37.8299 30.9562 23.7557 32.6268 24.9635 24.3147 9.1608 2.5756 0.4992 1.9290 17 17 17 8 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 -0.11 0.03 0.25 0.04 -0.06 -0.26 -0.05 -0.05 -0.01 0.10 -0.06 -0.11 0.08 0.00 -0.09 -0.04 0.03 0.11 -0.01 0.01 0.06 0.01 0.00 0.02 0.00 0.03 0.04 -0.05 0.03 0.13 -0.03 0.06 0.09 0.00 0.03 0.03 0.00 0.09 0.02 0.04 -0.03 -0.03 -0.07 0.01 0.15 0.02 0.03 0.00 0.06 -0.03 -0.06 0.06 0.00 -0.05 -0.01 0.06 0.01 0.02 0.02 -0.10 -0.05 0.06 0.12 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