Gaussian 09 GINC-KIMIK2070 CBGUSER 000278131 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 200.14859999999993 0 1 AuxInfo=1/0/N:16,15,5,7,3,8,4,13,11,12,6,14,9,10,2,1/CRV:6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:34OOCCCC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s6;s1s9;s9;s10;s11;s2s12s13;s1;s2;s3;s3;s4;s4;s5;s5;s7;s7;s8;s11;s12;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16215.inp" -scrdir="/scratch/" chk=000278131.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000278131 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 16 16 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 15.9949146 15.9949146 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 9 9 10 11 11 12 12 13 13 15 15 15 16 16 16 10 15 14 16 4 5 17 18 6 19 20 7 21 22 8 9 8 23 24 25 10 11 12 13 26 14 27 14 28 29 30 31 32 33 34 1.3721 1.4455 1.3753 1.4484 1.5347 1.5342 1.1075 1.1052 1.5079 1.1086 1.1133 1.5368 1.1065 1.1051 1.3414 1.4785 1.4989 1.1081 1.111 1.0887 1.4117 1.4056 1.4073 1.3931 1.0929 1.3988 1.0876 1.4057 1.0821 1.0976 1.0938 1.0974 1.0979 1.0937 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 14 4 4 4 5 5 17 3 3 3 6 6 19 3 3 3 7 7 21 4 4 8 5 5 5 8 8 23 6 6 7 6 6 10 1 1 9 9 9 13 10 10 14 11 11 14 2 2 12 1 1 1 29 29 30 2 2 2 32 32 33 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 15 16 5 17 18 17 18 18 6 19 20 19 20 20 7 21 22 21 22 22 8 9 9 8 23 24 23 24 24 7 25 25 10 11 11 9 12 12 13 26 26 14 27 27 14 28 28 12 13 13 29 30 31 30 31 31 32 33 34 33 34 34 120.8062 117.9349 111.0791 109.5678 110.0093 109.5682 110.308 106.1867 112.5551 109.9504 110.212 109.9148 108.4063 105.5549 110.7613 109.762 110.2262 109.7205 110.0631 106.205 123.1938 115.1435 121.6473 112.6786 109.7569 109.7897 110.0097 108.5786 105.7892 123.3497 121.4297 115.2139 125.2615 117.0408 117.6932 128.7041 109.8617 121.4326 122.477 118.5057 119.0172 118.4987 120.4465 121.0547 118.1235 120.2037 121.6729 112.8909 125.3353 121.7738 110.206 110.5394 101.5124 111.6456 111.2311 111.2803 101.7339 110.314 110.3154 111.0281 111.032 111.9716 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 10 10 10 16 16 14 14 14 5 5 5 17 17 17 18 18 18 4 4 4 17 17 17 18 18 18 3 3 19 19 20 20 3 3 3 21 21 21 22 22 22 4 4 9 9 4 4 8 8 5 5 23 23 24 24 6 6 11 11 6 6 10 10 1 1 9 9 9 9 26 26 10 10 27 27 11 11 28 28 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 10 10 15 15 15 14 14 16 16 16 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 9 12 29 30 31 12 13 32 33 34 6 19 20 6 19 20 6 19 20 7 21 22 7 21 22 7 21 22 8 9 8 9 8 9 8 23 24 8 23 24 8 23 24 7 25 7 25 10 11 10 11 6 25 6 25 6 25 1 12 1 12 13 26 13 26 14 27 14 27 14 28 14 28 2 13 2 13 2 12 2 12 -4.7396 175.7324 64.8451 -59.0471 -177.2007 -179.7306 0.1922 179.9432 62.0593 -62.1678 -43.7379 -166.636 77.4104 77.4573 -45.4408 -161.3943 -166.1641 70.9378 -45.0158 59.4647 -61.8438 -178.485 -61.7303 176.9612 60.32 -178.2823 60.4092 -56.232 14.7934 -163.7979 137.7114 -40.8799 -107.3809 74.0277 -44.4614 -167.427 76.6922 76.8716 -46.094 -161.9748 -166.6072 70.4273 -45.4535 -0.4412 -179.4567 178.0608 -0.9547 -86.5429 92.6652 94.8418 -85.9501 15.6639 -165.2647 138.488 -42.4405 -106.1775 72.894 -0.6728 178.807 -179.8762 -0.3964 -178.9536 0.9981 0.3161 -179.7322 179.7384 -0.366 0.1701 -179.9343 -0.0095 -179.9765 -179.961 0.0721 -179.92 0.1542 0.1851 -179.7408 179.8503 -0.2334 -0.1832 179.733 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 188 204 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 34 34 34 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= 8778 NPrTT= 44346 LenC2= 8000 LenP2D= 26523. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 4.96D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00187 0.00382 0.00492 0.00743 0.00814 0.01064 0.01081 0.01447 0.01827 0.01875 0.02005 0.02034 0.02056 0.02084 0.02094 0.02126 0.02149 0.02656 0.02996 0.03167 0.03491 0.04181 0.04282 0.04886 0.05237 0.05743 0.05972 0.07373 0.07920 0.08034 0.09113 0.09384 0.09443 0.09873 0.10221 0.10593 0.10748 0.11702 0.12218 0.14871 0.15873 0.15961 0.15986 0.16001 0.16014 0.16057 0.16088 0.16508 0.17561 0.18775 0.19138 0.22470 0.23008 0.23381 0.24127 0.24529 0.25007 0.25617 0.26046 0.27023 0.28008 0.28176 0.28422 0.29950 0.31653 0.31997 0.32535 0.32717 0.32831 0.32874 0.32943 0.33107 0.33118 0.33713 0.33816 0.33927 0.34011 0.34385 0.34396 0.34487 0.34937 0.35071 0.35226 0.35590 0.35839 0.38696 0.38797 0.40579 0.42939 0.45001 0.45623 0.46223 0.48797 0.49462 0.50015 0.55414 RFO step: Lambda=-4.10879614D-08. 1 2 3 0.00180954 0.00000249 0.00000000 0.00000178 0.00000032 0.00000032 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 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 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 2.68667 2.78814 2.65470 2.76663 2.92106 2.91935 2.09523 2.09166 2.89400 2.09216 2.09297 2.92327 2.09513 2.09127 2.58403 2.82825 2.86794 2.09567 2.10135 2.07889 2.70341 2.68132 2.65626 2.66959 2.07079 2.67416 2.06578 2.67656 2.06693 2.09203 2.09306 2.08072 2.07865 2.09329 2.09315 1.99469 2.04790 1.93432 1.91237 1.91569 1.90172 1.93080 1.86766 1.95937 1.92456 1.92284 1.89985 1.91843 1.83459 1.92464 1.90311 1.93448 1.91050 1.92209 1.86799 2.11692 2.05886 2.10562 1.96093 1.92439 1.91526 1.91209 1.90562 1.84169 2.17343 2.07290 2.03676 2.15050 2.09888 2.03255 2.12265 2.03427 2.12612 2.14393 2.06020 2.07835 2.09530 2.09148 2.09637 2.07646 2.08640 2.12008 2.01236 2.17915 2.09166 1.94550 1.92521 1.84410 1.90912 1.92224 1.91689 1.83522 1.94402 1.94397 1.91431 1.91378 1.91116 -1.23328 1.92654 1.03286 -1.09161 3.12083 -3.12761 0.00696 3.13335 1.06105 -1.07819 -0.82393 -2.94558 1.32035 1.27531 -0.84634 -2.86360 -2.96179 1.19975 -0.81751 1.08198 -1.01617 -3.06814 -1.02358 -3.12173 1.10948 -3.07215 1.11288 -0.93909 0.27729 -2.80035 2.41301 -0.66463 -1.86947 1.33607 -0.75855 -2.89687 1.36498 1.33515 -0.80317 -2.82451 -2.89889 1.24597 -0.77537 0.02980 -3.12656 3.10574 -0.05062 -0.85715 2.22858 2.34796 -0.84950 0.21944 -2.90766 2.36469 -0.76241 -1.90957 1.24652 -0.05969 3.06271 3.13579 -0.02499 -3.07406 0.02685 0.01533 3.11624 3.13510 -0.01493 0.01177 -3.13826 0.00748 3.12548 -3.09302 0.02497 -3.13599 0.01225 0.01407 -3.12088 3.12736 -0.02155 0.00984 -3.13907 -0.00002 0.00003 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00004 -0.00003 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00021 -0.00005 -0.00002 -0.00003 -0.00005 0.00000 0.00002 -0.00014 0.00008 -0.00010 -0.00003 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00007 0.00004 0.00003 -0.00008 -0.00001 -0.00004 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0.00053 0.00013 -0.00087 -0.00094 -0.00103 -0.00110 0.00136 0.00175 0.00129 0.00169 0.00147 0.00186 -0.00016 -0.00047 -0.00010 -0.00040 0.00021 0.00013 0.00015 0.00007 0.00008 -0.00018 0.00037 0.00011 0.00013 -0.00013 0.00022 -0.00004 -0.00003 -0.00007 0.00023 0.00019 -0.00022 -0.00018 0.00004 0.00009 0.00002 0.00010 0.00001 0.00004 0.00007 0.00002 0.00000 0.00000 0.00004 0.00003 0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00006 0.00007 -0.00002 0.00001 0.00001 0.00013 -0.00008 -0.00003 0.00007 0.00001 0.00005 0.00002 -0.00001 0.00002 -0.00008 0.00001 -0.00002 -0.00001 0.00002 0.00002 -0.00010 0.00002 0.00007 -0.00005 0.00001 -0.00009 0.00006 -0.00001 0.00014 -0.00003 0.00008 -0.00009 -0.00004 -0.00006 -0.00009 0.00003 0.00001 -0.00006 0.00006 0.00005 0.00002 -0.00007 0.00004 -0.00012 0.00009 -0.00008 0.00005 0.00003 0.00004 -0.00002 -0.00007 0.00009 0.00008 -0.00007 -0.00001 0.00005 -0.00002 -0.00003 0.00001 -0.00001 0.00001 0.00004 0.00001 -0.00004 0.00002 -0.00003 0.00002 0.00000 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0.00057 0.00009 0.00047 0.00000 -0.00082 -0.00074 -0.00074 -0.00066 0.00199 0.00246 0.00200 0.00246 0.00226 0.00273 -0.00035 -0.00016 -0.00043 -0.00024 0.00018 0.00018 0.00025 0.00026 0.00022 0.00008 0.00004 -0.00010 -0.00007 0.00001 -0.00008 0.00000 0.00009 0.00015 0.00024 0.00029 -0.00007 -0.00014 -0.00016 -0.00022 2.68670 2.78803 2.65466 2.76664 2.92109 2.91932 2.09523 2.09167 2.89389 2.09227 2.09289 2.92325 2.09511 2.09127 2.58404 2.82831 2.86801 2.09564 2.10135 2.07888 2.70347 2.68129 2.65627 2.66958 2.07079 2.67416 2.06577 2.67659 2.06694 2.09205 2.09306 2.08073 2.07865 2.09329 2.09315 1.99477 2.04799 1.93468 1.91238 1.91559 1.90146 1.93086 1.86755 1.95982 1.92420 1.92327 1.89962 1.91822 1.83446 1.92439 1.90334 1.93438 1.91046 1.92215 1.86810 2.11709 2.05872 2.10558 1.96063 1.92457 1.91505 1.91207 1.90590 1.84179 2.17330 2.07289 2.03691 2.15055 2.09885 2.03253 2.12274 2.03416 2.12614 2.14392 2.06017 2.07840 2.09528 2.09141 2.09646 2.07650 2.08644 2.12001 2.01241 2.17912 2.09163 1.94551 1.92522 1.84418 1.90913 1.92219 1.91683 1.83524 1.94402 1.94399 1.91430 1.91376 1.91115 -1.23202 1.92762 1.03099 -1.09351 3.11895 -3.12716 0.00735 3.13296 1.06065 -1.07859 -0.82147 -2.94289 1.32316 1.27769 -0.84372 -2.86087 -2.95959 1.20218 -0.81496 1.08189 -1.01620 -3.06839 -1.02376 -3.12185 1.10915 -3.07207 1.11302 -0.93917 0.27447 -2.80309 2.40987 -0.66768 -1.87300 1.33263 -0.76061 -2.89882 1.36291 1.33319 -0.80502 -2.82647 -2.90071 1.24427 -0.77718 0.03037 -3.12647 3.10621 -0.05062 -0.85797 2.22784 2.34722 -0.85015 0.22143 -2.90521 2.36669 -0.75995 -1.90730 1.24925 -0.06004 3.06255 3.13537 -0.02522 -3.07389 0.02703 0.01558 3.11650 3.13532 -0.01485 0.01181 -3.13836 0.00741 3.12549 -3.09310 0.02498 -3.13590 0.01240 0.01430 -3.12058 3.12729 -0.02169 0.00968 -3.13930 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000008 0.009848 0.001810 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.800909e-07 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 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 9 9 10 11 11 12 12 13 13 15 15 15 16 16 16 10 15 14 16 4 5 17 18 6 19 20 7 21 22 8 9 8 23 24 25 10 11 12 13 26 14 27 14 28 29 30 31 32 33 34 1.4217 1.4754 1.4048 1.464 1.5458 1.5449 1.1087 1.1069 1.5314 1.1071 1.1075 1.5469 1.1087 1.1067 1.3674 1.4966 1.5176 1.109 1.112 1.1001 1.4306 1.4189 1.4056 1.4127 1.0958 1.4151 1.0932 1.4164 1.0938 1.1071 1.1076 1.1011 1.1 1.1077 1.1076 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 14 4 4 4 5 5 17 3 3 3 6 6 19 3 3 3 7 7 21 4 4 8 5 5 5 8 8 23 6 6 7 6 6 10 1 1 9 9 9 13 10 10 14 11 11 14 2 2 12 1 1 1 29 29 30 2 2 2 32 32 33 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 15 16 5 17 18 17 18 18 6 19 20 19 20 20 7 21 22 21 22 22 8 9 9 8 23 24 23 24 24 7 25 25 10 11 11 9 12 12 13 26 26 14 27 27 14 28 28 12 13 13 29 30 31 30 31 31 32 33 34 33 34 34 114.2873 117.3361 110.8283 109.5705 109.7609 108.9603 110.6265 107.009 112.2637 110.2689 110.1707 108.8534 109.918 105.1143 110.2737 109.04 110.8374 109.4634 110.1276 107.0281 121.2905 117.9637 120.6429 112.3531 110.2593 109.7361 109.5547 109.1843 105.5209 124.5285 118.7685 116.698 123.2147 120.2568 116.4563 121.6188 116.5552 121.8175 122.8381 118.0409 119.0808 120.052 119.8331 120.1131 118.9721 119.5418 121.4718 115.2998 124.8559 119.8431 111.4689 110.3064 105.6591 109.3845 110.1364 109.8299 105.1504 111.384 111.3813 109.6818 109.6518 109.5014 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 10 10 10 16 16 14 14 14 5 5 5 17 17 17 18 18 18 4 4 4 17 17 17 18 18 18 3 3 19 19 20 20 3 3 3 21 21 21 22 22 22 4 4 9 9 4 4 8 8 5 5 23 23 24 24 6 6 11 11 6 6 10 10 1 1 9 9 9 9 26 26 10 10 27 27 11 11 28 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 10 10 15 15 15 14 14 16 16 16 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 9 12 29 30 31 12 13 32 33 34 6 19 20 6 19 20 6 19 20 7 21 22 7 21 22 7 21 22 8 9 8 9 8 9 8 23 24 8 23 24 8 23 24 7 25 7 25 10 11 10 11 6 25 6 25 6 25 1 12 1 12 13 26 13 26 14 27 14 27 14 28 14 28 2 13 2 13 2 12 2 -70.6617 110.3827 59.1785 -62.5447 178.8104 -179.1988 0.3986 179.5276 60.7935 -61.7756 -47.2076 -168.7691 75.6503 73.0698 -48.4917 -164.0722 -169.698 68.7405 -46.84 61.9931 -58.222 -175.7913 -58.647 -178.8621 63.5686 -176.0213 63.7635 -53.8058 15.8878 -160.4483 138.2554 -38.0808 -107.1126 76.5513 -43.4614 -165.9783 78.2073 76.4984 -46.0184 -161.8328 -166.0944 71.3887 -44.4257 1.7075 -179.1388 177.9461 -2.9003 -49.111 127.6883 134.5281 -48.6726 12.5728 -166.5968 135.4868 -43.6828 -109.4102 71.4203 -3.4202 175.4804 179.6678 -1.4316 -176.1308 1.5382 0.8783 178.5473 179.6279 -0.8557 0.6745 -179.8091 0.4288 179.0767 -177.2171 1.4308 -179.6791 0.7018 0.806 -178.8132 179.1848 -1.2348 0.564 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 200.14859999999993 AuxInfo=1/0/N:16,15,5,7,3,8,4,13,11,12,6,14,9,10,2,1/CRV:6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:34OOCCCC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s6;s1s9;s9;s10;s11;s2s12s13;s1;s2;s3;s3;s4;s4;s5;s5;s7;s7;s8;s11;s12;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.579768 0.000000 5.088982 7.882581 0.000000 3.758708 6.432087 1.534658 0.000000 5.228889 8.514063 1.534177 2.530305 0.000000 3.126234 5.658469 2.530663 1.507916 2.865164 0.000000 5.013404 7.955915 2.527249 2.991007 1.536807 2.501374 0.000000 3.836079 6.473694 2.864716 2.507571 2.526840 1.341396 1.498936 0.000000 2.509550 4.180999 3.855854 2.520796 4.336730 1.478526 3.866885 2.463047 0.000000 1.372073 3.613249 4.843264 3.407614 5.208618 2.566887 4.824137 3.440767 1.411703 0.000000 3.728840 3.700243 4.539901 3.346288 5.204086 2.459977 4.616945 3.260312 1.405629 2.411032 0.000000 2.274860 2.311824 6.123345 4.643483 6.585769 3.846134 6.139195 4.696563 2.458724 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190 191 192 193 194 195 196 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13226 0.85941 0.94218 0.88393 1.06061 1.09501 1.30411 0.21770 0.29242 0.46834 1.13228 0.85939 0.94311 0.89085 1.00870 1.13653 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1.17431 0.81421 0.74962 0.68893 0.71424 0.95927 0.97906 0.05961 0.20235 0.19600 1.17432 0.81428 0.75147 0.67843 0.88060 0.80444 0.96686 0.17829 0.10917 0.18255 0.51403 0.27981 0.51581 0.27658 0.51189 0.24974 0.51438 0.28324 0.51513 0.28402 0.51609 0.27501 0.51309 0.27752 0.51014 0.27746 0.52025 0.23555 0.51749 0.24188 0.50956 0.21187 0.52056 0.23583 0.52041 0.26419 0.51702 0.23534 0.51645 0.25376 0.51459 0.24313 0.51740 0.26169 0.51745 0.26188 -1.7563 -1.8120 -0.4326 2.5603 -84.0294 -91.3787 -96.4036 -11.1327 -1.3738 0.3485 6.5745 -0.7748 -5.7997 -11.1327 -1.3738 0.3485 45.9385 -5.4310 21.4535 2.6485 -39.8437 -0.0239 -8.1123 -0.1242 6.5275 1.6749 -4247.1304 -920.3586 -424.7997 -67.8012 -49.6578 68.6337 -31.4218 -27.6594 -46.3861 -873.7417 -844.7714 -236.9922 -0.4918 -12.7605 30.2152 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.14859999999993 AuxInfo=1/0/N:16,15,5,7,3,8,4,13,11,12,6,14,9,10,2,1/CRV:6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:34OOCCCC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s6;s1s9;s9;s10;s11;s2s12s13;s1;s2;s3;s3;s4;s4;s5;s5;s7;s7;s8;s11;s12;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.783999 0.000000 4.559593 8.012472 0.000000 3.080258 6.577312 1.545757 0.000000 5.110243 8.668942 1.544854 2.544427 0.000000 2.996960 5.764160 2.555074 1.531436 2.910355 0.000000 5.235481 8.105928 2.536870 3.023833 1.546929 2.554529 0.000000 4.143038 6.602834 2.861793 2.527917 2.545969 1.367409 1.517646 0.000000 2.490074 4.269827 3.912007 2.595140 4.403789 1.496644 3.921986 2.489161 0.000000 1.421723 3.684943 4.695190 3.183238 5.274767 2.575303 5.046106 3.695310 1.430584 0.000000 3.747067 3.759773 4.848236 3.733888 5.313052 2.528488 4.532329 3.072697 1.418894 2.422496 0.000000 2.404979 2.382249 6.021151 4.506038 6.654564 3.863318 6.329345 4.899738 2.478447 1.405632 2.804989 0.000000 4.244109 2.500783 6.155481 4.928316 6.695655 3.844490 5.932321 4.453399 2.486529 2.823915 1.412685 2.450192 0.000000 3.714148 1.404804 6.649820 5.235508 7.270573 4.362977 6.708462 5.211041 2.868572 2.443473 2.437253 1.415104 1.416376 0.000000 1.475422 5.693506 4.808068 3.562618 4.919442 3.305064 4.999408 4.074190 3.150899 2.433873 4.424743 3.409828 5.048692 4.631753 0.000000 6.114700 1.464036 8.897132 7.560794 9.527827 6.631521 8.805887 7.309799 5.172016 4.892681 4.301126 3.721289 2.889907 2.450669 6.985345 0.000000 5.249287 8.128656 1.108748 2.183312 2.174615 2.911106 2.753339 3.089290 4.160705 5.131652 4.812728 6.358429 6.114977 6.781879 5.656679 8.866666 0.000000 4.957170 8.700465 1.106857 2.184356 2.194638 3.499968 3.504671 3.928741 4.755598 5.324874 5.776845 6.632577 7.017607 7.380873 5.229022 9.658874 1.781133 0.000000 3.194990 6.212993 2.191073 1.107125 3.499806 2.160280 3.946112 3.323697 2.716256 3.156877 3.685527 4.287607 4.710271 4.949788 4.074593 7.173676 2.454602 2.585607 0.000000 2.538885 6.736322 2.190135 1.107550 2.925223 2.174311 3.617074 3.166181 3.001067 3.132715 4.335294 4.473369 5.405476 5.454016 2.858185 7.869892 3.089764 2.446020 1.758364 0.000000 4.774320 8.749437 2.175613 2.761090 1.108697 3.161425 2.182920 2.931798 4.561212 5.190582 5.652499 6.593095 6.975685 7.376322 4.331812 9.724035 3.087679 2.546627 3.814457 2.709361 0.000000 6.180858 9.729459 2.197164 3.511158 1.106650 3.970023 2.189942 3.486517 5.466514 6.368735 6.295848 7.744147 7.693917 8.329113 5.965312 10.548005 2.547161 2.509780 4.356918 3.885978 1.781145 0.000000 5.748121 8.651119 3.491446 3.927833 2.193374 3.337133 1.108981 2.158643 4.584537 5.625577 5.176940 6.884998 6.526254 7.278384 5.239504 9.344997 3.814899 4.351690 4.924719 4.326291 2.440557 2.610787 0.000000 6.090056 8.530236 2.935308 3.644398 2.188897 3.197508 1.111989 2.156128 4.473173 5.738376 4.811546 6.946548 6.203807 7.149101 6.001903 9.084845 2.722162 3.891267 4.382251 4.426676 3.085453 2.434489 1.768143 0.000000 4.579109 6.342174 3.952571 3.523414 3.536890 2.127903 2.239129 1.100101 2.679851 3.907766 2.861139 4.914144 4.128619 5.009965 4.428255 6.909726 4.080669 5.027005 4.214446 4.108199 3.860889 4.393457 2.500325 2.657591 0.000000 4.641451 4.658906 4.764717 3.956313 5.121589 2.707974 4.153422 2.843392 2.162391 3.415330 1.095814 3.900373 2.168251 3.427418 5.201424 4.957790 4.533588 5.775430 3.979440 4.747356 5.636204 5.996239 4.812671 4.201070 2.517409 0.000000 2.605256 2.584395 6.740623 5.196956 7.397251 4.740369 7.200660 5.821163 3.462999 2.167863 3.898100 1.093162 3.441918 2.179392 3.565545 4.044475 7.168765 7.234737 4.950267 4.969400 7.219292 8.489217 7.719410 7.888734 5.879632 4.993512 0.000000 5.337849 2.798948 6.932643 5.821447 7.445249 4.699009 6.556568 5.131058 3.464296 3.917437 2.171573 3.451339 1.093774 2.195465 6.111493 2.595380 6.758639 7.833177 5.572423 6.394165 7.817710 8.388522 7.131367 6.680087 4.675055 2.484713 4.360418 0.000000 2.144308 6.149142 4.152001 3.102561 4.013516 2.669117 3.985326 3.168178 2.911401 2.729597 4.182884 3.918903 5.057178 4.947515 1.107055 7.318589 5.003850 4.699019 3.860121 2.555040 3.430013 5.055124 4.149062 5.021863 3.551510 4.766753 4.324297 6.068458 0.000000 2.130232 5.386628 5.800590 4.534609 5.808977 4.011531 5.680090 4.643861 3.571738 2.737341 4.629543 3.339588 5.027315 4.482132 1.107597 6.661580 6.596195 6.294072 5.009429 3.929495 5.223365 6.859747 5.796746 6.667957 4.754812 5.465982 3.365450 6.040852 1.807288 0.000000 2.065479 6.555798 5.061112 3.955689 5.180170 4.063116 5.540426 4.838516 4.102137 3.332849 5.435765 4.252796 6.066177 5.565802 1.101072 7.907104 6.019655 5.263532 4.460927 3.017108 4.437080 6.142190 5.752589 6.582926 5.322479 6.195536 4.218161 7.143800 1.810300 1.807357 0.000000 6.829970 2.048196 9.880630 8.503127 10.538982 7.631894 9.856287 8.352708 6.152471 5.716203 5.367225 4.430187 3.962887 3.328400 7.699928 1.099972 9.879955 10.599920 8.081650 8.741150 10.690574 11.572966 10.382119 10.164855 7.959689 6.054209 4.514861 3.689179 8.135183 7.301019 8.563674 0.000000 6.395348 2.133793 9.016292 7.739917 9.484222 6.633728 8.608831 7.120293 5.221625 5.117363 4.226052 4.084509 2.871566 2.771347 7.080318 1.107719 8.980501 9.863133 7.488419 8.087447 9.685587 10.491758 9.048270 8.862520 6.567434 4.758997 4.531279 2.389024 7.296562 6.675659 8.071704 1.804917 0.000000 6.407340 2.133704 8.714231 7.461375 9.450573 6.609780 8.748493 7.301236 5.223910 5.129010 4.228966 4.096883 2.879918 2.778245 7.406853 1.107647 8.557475 9.465743 6.966108 7.891865 9.760946 10.422900 9.382210 8.913861 6.962120 4.744674 4.549434 2.387335 7.670681 7.232203 8.325946 1.804525 1.809176 0.000000 1.1032561 0.2724731 0.2394183 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= 192 192 192 193 193 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 8778 NPrTT= 44346 LenC2= 7975 LenP2D= 26282. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 4.66D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 192 193 193 193 193 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -693.471992964262 -693.566582016186 -0.094589051924 -693.747113438007 -0.180531421821 -693.750019662963 -0.002906224956 -693.755723672548 -0.005704009585 -693.756639357721 -0.000915685173 -693.756661430501 -0.000022072780 -693.756668406397 -0.000006975896 -693.756666468380 0.000001938017 -693.756666568796 -0.000000100416 -693.756666622727 -0.000000053931 -693.756666743450 -0.000000120723 -693.756666749965 -0.000000006515 -693.756666750385 -0.000000000420 -693.756666750434 -0.000000000049 -693.756666750417 0.000000000017 -693.756666750 16 6.910233446873e+02 -3.800470228944e+03 1.323660682224e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329277. IVT= 136218 IEndB= 136218 NGot= 402653184 MDV= 216146496 LenX= 216146496 LenY= 216107639 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.90995357e-01 -7.12894542e-01 -1.70215315e-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 8 8 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 -0.004268963 0.013830205 0.003391991 0.014345017 0.004468395 0.001592046 -0.004282007 -0.003058782 0.005749081 -0.004671066 -0.003411996 0.007526722 -0.006069896 0.000354724 -0.000142243 0.005982765 0.000867409 0.009854820 -0.010158380 -0.000750660 -0.004605317 -0.010181459 -0.002679829 -0.011667987 -0.000859817 -0.000646252 -0.004357361 0.019366978 -0.000869124 0.001919161 -0.002739979 -0.005805817 -0.000552431 -0.006184027 -0.010385526 -0.002358533 0.005607211 -0.003346151 -0.000388951 -0.001481832 0.009285433 0.002020995 0.003223095 0.012897374 0.001832248 0.006588944 0.011855344 0.002771464 0.000340340 -0.000291404 -0.001553955 -0.000650178 0.000067031 0.001313106 0.001011286 0.001125359 -0.000802722 -0.001196846 -0.004632541 0.002149811 0.001191727 0.001471907 0.000790447 -0.001215230 -0.000290140 -0.000347319 -0.000100614 -0.000194367 -0.001081256 -0.001459036 -0.000001053 -0.000852314 0.007458672 0.000571773 -0.003471845 -0.002145229 -0.001045784 -0.000488616 0.001176532 0.001866304 0.000207863 0.003872855 -0.006651608 -0.001341948 -0.005172338 0.003781805 -0.000422572 -0.005513622 0.000972177 -0.002854230 -0.007821259 0.002890189 0.000481320 0.004587912 -0.006864005 -0.001197294 0.000969243 -0.006619265 -0.006757537 0.000449203 -0.008761126 0.003643356 0.019366978 0.005265894 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -693.773809683304 -693.773829323868 -0.000019640564 -693.773829268379 0.000000055488 -693.773829375997 -0.000000107618 -693.773829381545 -0.000000005548 -693.773829382574 -0.000000001030 -693.773829382690 -0.000000000116 -693.773829382694 -0.000000000004 -693.773829382692 0.000000000002 -693.773829383 9 6.902185839954e+02 -3.767442436381e+03 1.307706986687e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329277. IVT= 136218 IEndB= 136218 NGot= 402653184 MDV= 216146496 LenX= 216146496 LenY= 216107639 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= 19306 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.789213 -18.768341 -9.961180 -9.952865 -9.948949 -9.935579 -9.905469 -9.903762 -9.902354 -9.901376 -9.895189 -9.892802 -9.889678 -9.887390 -9.884953 -9.884594 -0.964552 -0.942917 -0.774504 -0.747973 -0.697582 -0.676522 -0.661545 -0.660453 -0.622179 -0.615701 -0.554475 -0.551152 -0.529156 -0.514993 -0.476950 -0.454562 -0.438954 -0.434005 -0.426696 -0.410441 -0.397847 -0.394281 -0.387935 -0.377524 -0.372490 -0.370389 -0.366739 -0.351931 -0.339542 -0.331794 -0.326332 -0.324005 -0.322337 -0.292339 -0.278228 -0.277698 -0.269536 -0.266472 -0.259909 -0.226791 -0.210700 -0.200651 -0.178164 -0.036887 -0.031681 0.008380 0.044494 0.056989 0.084120 0.094931 0.102525 0.106781 0.112298 0.114331 0.121641 0.139779 0.141174 0.149252 0.152123 0.157044 0.162503 0.166816 0.169829 0.174382 0.177579 0.185807 0.190368 0.195374 0.196073 0.204084 0.206427 0.218234 0.221875 0.229443 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15.955826 15.958354 15.958524 15.953386 15.954589 15.955224 15.954417 15.952894 15.957837 15.955508 15.958528 15.958401 15.956534 2.538527 2.506886 1.558411 1.411521 1.569691 1.660865 1.435693 1.600757 1.665691 1.631503 1.400228 1.528747 1.527575 1.540290 1.430979 1.396148 1.120713 1.298722 1.556607 1.155916 1.108199 1.245518 1.219571 1.258955 1.228713 1.172754 1.127590 1.383629 1.169525 1.325596 1.141702 1.294162 1.327052 1.767572 1.162186 1.995826 1.395400 1.597496 1.403481 1.743461 1.469215 1.868290 1.546998 1.547932 1.483321 1.555381 1.966628 1.815809 1.141743 1.250356 1.298950 1.609560 1.112329 1.171133 1.203760 1.089086 1.146736 1.142661 1.479836 1.458659 1.197129 1.304011 1.197277 1.353478 1.239895 1.587077 1.738334 1.388667 1.302305 1.449756 1.298908 1.278267 1.616626 1.269368 1.228066 1.190042 1.549943 1.151609 1.487887 1.267812 1.514051 1.403203 1.790921 1.582047 1.735728 1.501300 1.878880 1.595786 1.622323 1.623448 1.505724 1.417580 1.635196 1.646506 1.807146 1.573537 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.78921 -18.76834 -9.96118 -9.95286 -9.94895 -9.93558 -9.90547 -9.90376 -9.90235 -9.90138 -9.89519 -9.89280 -9.88968 -9.88739 -9.88495 -9.88459 -0.96455 -0.94292 -0.77450 -0.74797 -0.69758 -0.67652 -0.66155 -0.66045 -0.62218 -0.61570 -0.55448 -0.55115 -0.52916 -0.51499 -0.47695 -0.45456 -0.43895 -0.43401 -0.42670 -0.41044 -0.39785 -0.39428 -0.38794 -0.37752 -0.37249 -0.37039 -0.36674 -0.35193 -0.33954 -0.33179 -0.32633 -0.32400 -0.32234 -0.29234 -0.27823 -0.27770 -0.26954 -0.26647 -0.25991 -0.22679 -0.21070 -0.20065 -0.17816 -0.03689 -0.03168 0.00838 0.04449 0.05699 0.08412 0.09493 0.10253 0.10678 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1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13233 0.85942 0.93978 0.92044 1.25162 1.05849 1.11675 0.39158 0.25232 0.37929 1.13233 0.85936 0.94561 0.90149 0.99208 1.17432 1.26202 0.20119 0.35841 0.43936 1.17429 0.81425 0.72185 0.62955 0.86467 0.90371 0.88639 0.10167 0.18385 0.13813 1.17426 0.81413 0.72139 0.66339 0.87209 0.92321 0.87898 0.08997 0.20094 0.16768 1.17430 0.81428 0.72320 0.62654 0.89644 0.90448 0.85233 0.17290 0.19127 0.05059 1.17440 0.81389 0.74845 0.44227 0.88634 0.77740 0.90876 -0.12329 0.22471 -0.12721 1.17427 0.81424 0.72318 0.64244 0.86614 0.90948 0.89365 0.07808 0.19893 0.13355 1.17442 0.81405 0.74363 0.58207 0.89510 0.76820 0.92519 0.08284 0.25962 0.13596 1.17432 0.81384 0.74638 0.46805 0.90722 0.87232 0.83373 -0.06148 -0.09122 0.13736 1.17446 0.81381 0.76546 0.38092 0.90628 0.80971 0.80744 -0.04780 0.07110 0.13903 1.17440 0.81394 0.75087 0.57106 0.91734 0.88647 0.80148 0.06983 0.15871 0.22998 1.17430 0.81402 0.74535 0.57077 0.91281 0.89362 0.83828 0.13892 0.17661 0.23974 1.17430 0.81411 0.74277 0.53925 0.91790 0.88618 0.83875 0.07104 0.16926 0.23823 1.17447 0.81400 0.77596 0.32078 0.75890 0.91753 0.85123 -0.04517 -0.03468 0.11501 1.17438 0.81430 0.74621 0.69234 0.91779 0.84098 0.86654 0.18334 0.13906 0.15708 1.17435 0.81432 0.74827 0.68587 0.87766 0.83516 0.92225 0.17921 0.12973 0.17017 0.51360 0.28482 0.51487 0.28079 0.51225 0.26188 0.51147 0.24782 0.51372 0.28704 0.51547 0.27868 0.51244 0.27632 0.50974 0.28204 0.51626 0.25947 0.51575 0.23814 0.50763 0.22082 0.51558 0.24577 0.51129 0.25470 0.51280 0.26584 0.51413 0.25516 0.51313 0.24264 0.51183 0.26866 0.51178 0.26773 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 O O 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 -0.302009 -0.266179 -0.418369 -0.506035 -0.406327 0.274277 -0.433966 -0.381072 0.199494 0.179596 -0.374094 -0.504422 -0.391804 0.351964 -0.532003 -0.536985 0.201582 0.204337 0.225865 0.240703 0.199245 0.205851 0.211236 0.208225 0.224272 0.246109 0.271553 0.238650 0.234008 0.221361 0.230711 0.244231 0.219501 0.220494 0.00000 -7.27067454e-02 -4.22647689e-01 -8.68398553e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1848 -1.0743 -2.2072 2.4617 -82.7704 -88.6849 -98.3213 -8.6328 -4.0268 0.6892 7.1551 1.2406 -8.3957 -8.6328 -4.0268 0.6892 66.3495 25.7182 -4.7001 11.0382 -35.8783 -18.8567 -0.9130 -3.1617 -5.8608 4.1321 -4308.9229 -854.8390 -545.2872 -118.3641 -107.6563 35.3976 -122.2927 -24.9632 -139.9604 -889.9718 -879.4791 -249.9822 -12.1906 -17.3507 20.4576 0 -693.7738294 4.721E-9 1.601E-5 5.3196671,0.9223617,-6.2420288,-6.4182532,-2.9938018,0.5123881 C01 [X(C14H18O2)] -0.0727067 -0.4226477 -0.8683986 @ 0.000038631 -0.000008841 0.000015607 -0.000027413 -0.000001631 0.000006960 0.000003647 -0.000002258 -0.000023865 -0.000023410 0.000017743 -0.000018298 -0.000008317 0.000005825 0.000013164 0.000003778 0.000029194 0.000021997 -0.000011204 -0.000002704 -0.000020810 0.000014210 -0.000015913 0.000006837 0.000000829 -0.000060643 -0.000050006 0.000009972 0.000028304 0.000043626 -0.000023077 0.000030454 0.000004112 -0.000021084 0.000002502 0.000010108 0.000001105 0.000008051 0.000010317 0.000032736 -0.000003508 -0.000007005 -0.000033695 0.000022535 -0.000040783 0.000008529 0.000004337 -0.000000029 -0.000003595 -0.000004511 -0.000003714 0.000000638 -0.000003135 0.000003007 -0.000002827 -0.000027603 0.000005064 0.000020465 -0.000018925 0.000003890 0.000000571 -0.000008939 -0.000007597 -0.000000321 -0.000009918 0.000000885 0.000008455 -0.000008656 -0.000005647 -0.000002983 -0.000000759 0.000012136 0.000002958 0.000014247 -0.000005072 0.000002488 0.000001717 -0.000004576 -0.000005193 0.000007483 0.000002048 0.000006404 0.000006689 -0.000005050 0.000006102 -0.000006285 0.000007261 0.000000758 0.000000870 0.000014670 -0.000002061 -0.000010844 0.000008878 0.000000171 0.000005111 0.000001925 0.000000071 0.000006499 0.000000672 0.000002661 0.000003512 -0.000000715 200.14859999999993 AuxInfo=1/0/N:16,15,5,7,3,8,4,13,11,12,6,14,9,10,2,1/CRV:6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:34OOCCCC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s6;s1s9;s9;s10;s11;s2s12s13;s1;s2;s3;s3;s4;s4;s5;s5;s7;s7;s8;s11;s12;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000278131 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C14H18O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 200.14859999999993 0 1 AuxInfo=1/0/N:16,15,5,7,3,8,4,13,11,12,6,14,9,10,2,1/CRV:6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:34OOCCCC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s6;s1s9;s9;s10;s11;s2s12s13;s1;s2;s3;s3;s4;s4;s5;s5;s7;s7;s8;s11;s12;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17496.inp" -scrdir="/scratch/" chk=000278131-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000278131 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 16 16 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 15.9949146 15.9949146 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000311 0.000062 0.034481 0.009340 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.000381e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1075.7430550193 196 456 196 59 59 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 34 34 34 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 0 200.14859999999993 AuxInfo=1/0/N:16,15,5,7,3,8,4,13,11,12,6,14,9,10,2,1/CRV:6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:34OOCCCC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s6;s1s9;s9;s10;s11;s2s12s13;s1;s2;s3;s3;s4;s4;s5;s5;s7;s7;s8;s11;s12;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.783999 0.000000 4.559592 8.012472 0.000000 3.080257 6.577312 1.545756 0.000000 5.110242 8.668942 1.544854 2.544427 0.000000 2.996959 5.764160 2.555073 1.531436 2.910355 0.000000 5.235480 8.105928 2.536871 3.023833 1.546930 2.554529 0.000000 4.143038 6.602833 2.861793 2.527917 2.545970 1.367409 1.517646 0.000000 2.490074 4.269827 3.912007 2.595140 4.403789 1.496644 3.921986 2.489161 0.000000 1.421723 3.684942 4.695190 3.183238 5.274767 2.575302 5.046106 3.695310 1.430584 0.000000 3.747067 3.759773 4.848236 3.733887 5.313052 2.528488 4.532329 3.072697 1.418894 2.422495 0.000000 2.404979 2.382249 6.021150 4.506038 6.654563 3.863317 6.329344 4.899738 2.478447 1.405632 2.804989 0.000000 4.244109 2.500783 6.155480 4.928315 6.695654 3.844490 5.932320 4.453398 2.486529 2.823913 1.412684 2.450192 0.000000 3.714149 1.404804 6.649820 5.235508 7.270573 4.362977 6.708462 5.211042 2.868573 2.443473 2.437253 1.415104 1.416376 0.000000 1.475422 5.693506 4.808067 3.562618 4.919442 3.305063 4.999407 4.074190 3.150900 2.433873 4.424743 3.409828 5.048692 4.631753 0.000000 6.114701 1.464037 8.897132 7.560794 9.527827 6.631521 8.805887 7.309799 5.172016 4.892680 4.301126 3.721290 2.889907 2.450669 6.985346 0.000000 5.249287 8.128656 1.108748 2.183313 2.174615 2.911106 2.753339 3.089290 4.160705 5.131652 4.812729 6.358429 6.114977 6.781880 5.656679 8.866667 0.000000 4.957169 8.700465 1.106857 2.184356 2.194637 3.499967 3.504671 3.928741 4.755597 5.324874 5.776845 6.632576 7.017606 7.380873 5.229021 9.658874 1.781132 0.000000 3.194990 6.212993 2.191073 1.107125 3.499806 2.160280 3.946112 3.323697 2.716256 3.156877 3.685527 4.287607 4.710271 4.949788 4.074593 7.173676 2.454602 2.585607 0.000000 2.538885 6.736322 2.190135 1.107550 2.925223 2.174311 3.617074 3.166181 3.001067 3.132716 4.335294 4.473368 5.405475 5.454016 2.858185 7.869892 3.089764 2.446020 1.758364 0.000000 4.774320 8.749437 2.175613 2.761090 1.108696 3.161425 2.182920 2.931798 4.561212 5.190582 5.652499 6.593094 6.975685 7.376323 4.331812 9.724035 3.087679 2.546627 3.814458 2.709361 0.000000 6.180858 9.729459 2.197164 3.511158 1.106650 3.970023 2.189942 3.486517 5.466514 6.368735 6.295848 7.744147 7.693917 8.329113 5.965311 10.548006 2.547161 2.509780 4.356918 3.885978 1.781145 0.000000 5.748120 8.651119 3.491446 3.927833 2.193375 3.337133 1.108981 2.158643 4.584537 5.625577 5.176939 6.884997 6.526253 7.278384 5.239504 9.344997 3.814899 4.351690 4.924720 4.326291 2.440558 2.610787 0.000000 6.090055 8.530235 2.935308 3.644398 2.188897 3.197508 1.111989 2.156127 4.473173 5.738376 4.811546 6.946547 6.203806 7.149101 6.001902 9.084845 2.722162 3.891266 4.382250 4.426676 3.085453 2.434489 1.768143 0.000000 4.579108 6.342173 3.952571 3.523414 3.536890 2.127903 2.239129 1.100101 2.679851 3.907766 2.861139 4.914143 4.128619 5.009965 4.428255 6.909726 4.080669 5.027005 4.214446 4.108199 3.860889 4.393457 2.500324 2.657591 0.000000 4.641451 4.658906 4.764717 3.956313 5.121590 2.707975 4.153422 2.843392 2.162392 3.415330 1.095814 3.900373 2.168250 3.427419 5.201424 4.957790 4.533589 5.775430 3.979441 4.747357 5.636205 5.996239 4.812670 4.201070 2.517410 0.000000 2.605256 2.584395 6.740622 5.196955 7.397250 4.740368 7.200659 5.821163 3.462999 2.167863 3.898100 1.093163 3.441917 2.179392 3.565545 4.044476 7.168765 7.234736 4.950267 4.969399 7.219292 8.489217 7.719410 7.888734 5.879632 4.993513 0.000000 5.337849 2.798948 6.932643 5.821447 7.445249 4.699009 6.556567 5.131057 3.464296 3.917436 2.171573 3.451338 1.093775 2.195465 6.111493 2.595380 6.758639 7.833177 5.572423 6.394165 7.817709 8.388522 7.131367 6.680087 4.675055 2.484713 4.360418 0.000000 2.144308 6.149142 4.152000 3.102560 4.013515 2.669116 3.985325 3.168178 2.911400 2.729597 4.182884 3.918903 5.057177 4.947515 1.107055 7.318589 5.003849 4.699018 3.860121 2.555040 3.430012 5.055124 4.149062 5.021862 3.551509 4.766753 4.324297 6.068458 0.000000 2.130233 5.386627 5.800590 4.534609 5.808977 4.011530 5.680090 4.643861 3.571738 2.737340 4.629542 3.339588 5.027314 4.482131 1.107598 6.661580 6.596195 6.294072 5.009429 3.929496 5.223365 6.859748 5.796746 6.667957 4.754812 5.465982 3.365449 6.040852 1.807288 0.000000 2.065479 6.555798 5.061111 3.955689 5.180170 4.063116 5.540425 4.838516 4.102137 3.332850 5.435765 4.252796 6.066177 5.565802 1.101071 7.907104 6.019655 5.263531 4.460927 3.017109 4.437080 6.142190 5.752589 6.582926 5.322478 6.195536 4.218161 7.143799 1.810300 1.807357 0.000000 6.829971 2.048196 9.880629 8.503127 10.538983 7.631894 9.856287 8.352708 6.152471 5.716203 5.367226 4.430187 3.962887 3.328400 7.699928 1.099972 9.879955 10.599920 8.081650 8.741150 10.690574 11.572966 10.382119 10.164854 7.959689 6.054209 4.514862 3.689179 8.135183 7.301018 8.563674 0.000000 6.395348 2.133793 9.016292 7.739917 9.484222 6.633728 8.608831 7.120293 5.221625 5.117362 4.226052 4.084509 2.871566 2.771346 7.080318 1.107719 8.980501 9.863133 7.488419 8.087447 9.685587 10.491758 9.048269 8.862519 6.567434 4.758996 4.531279 2.389024 7.296562 6.675658 8.071704 1.804917 0.000000 6.407340 2.133705 8.714231 7.461375 9.450573 6.609780 8.748494 7.301236 5.223910 5.129010 4.228967 4.096883 2.879918 2.778245 7.406853 1.107647 8.557475 9.465743 6.966108 7.891865 9.760946 10.422900 9.382209 8.913861 6.962120 4.744674 4.549435 2.387335 7.670681 7.232202 8.325946 1.804525 1.809176 0.000000 C14H18O2 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 0 200.14859999999993 AuxInfo=1/0/N:16,15,5,7,3,8,4,13,11,12,6,14,9,10,2,1/CRV:6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:34OOCCCC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s6;s1s9;s9;s10;s11;s2s12s13;s1;s2;s3;s3;s4;s4;s5;s5;s7;s7;s8;s11;s12;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1032561 0.2724731 0.2394183 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= 8778 NPrTT= 44346 LenC2= 7975 LenP2D= 26282. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 4.66D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 191 191 191 192 192 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -693.507188805922 -693.590912598588 -0.083723792666 -693.760168974757 -0.169256376169 -693.765170316132 -0.005001341375 -693.772800307285 -0.007629991152 -693.773659623647 -0.000859316362 -693.773682307874 -0.000022684227 -693.773686304786 -0.000003996912 -693.773817819865 -0.000131515079 -693.773817892176 -0.000000072311 -693.773818127468 -0.000000235292 -693.773818273435 -0.000000145968 -693.773818292688 -0.000000019252 -693.773818293251 -0.000000000563 -693.773818293288 -0.000000000037 -693.773818293309 -0.000000000021 -693.773818293 16 6.902186476095e+02 -3.767442690289e+03 1.307707169367e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329605. IVT= 136546 IEndB= 136546 NGot= 402653184 MDV= 216146168 LenX= 216146168 LenY= 216107311 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= 19306 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190203039. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 8.08D-15 1.00D-09 XBig12= 3.94D+02 1.45D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 8.08D-15 1.00D-09 XBig12= 1.16D+02 1.78D+00. 102 vectors produced by pass 2 Test12= 8.08D-15 1.00D-09 XBig12= 4.78D-01 6.37D-02. 102 vectors produced by pass 3 Test12= 8.08D-15 1.00D-09 XBig12= 2.12D-04 1.75D-03. 57 vectors produced by pass 4 Test12= 8.08D-15 1.00D-09 XBig12= 1.75D-08 9.50D-06. 4 vectors produced by pass 5 Test12= 8.08D-15 1.00D-09 XBig12= 1.37D-12 7.58D-08. 2 vectors produced by pass 6 Test12= 8.08D-15 1.00D-09 XBig12= 6.91D-16 2.81D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 471 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 230.271 -0.771 149.915 8.400 7.431 106.806 368.487 12.620 295.023 26.960 31.374 182.336 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1974S 2018-03-25T19:31:43.000+02:00 -18.78921 -18.76832 -9.96118 -9.95286 -9.94895 -9.93557 -9.90547 -9.90376 -9.90235 -9.90138 -9.89519 -9.89281 -9.88967 -9.88739 -9.88496 -9.88459 -0.96455 -0.94291 -0.77450 -0.74797 -0.69758 -0.67652 -0.66155 -0.66045 -0.62218 -0.61570 -0.55447 -0.55115 -0.52916 -0.51499 -0.47695 -0.45456 -0.43895 -0.43400 -0.42669 -0.41044 -0.39785 -0.39428 -0.38793 -0.37752 -0.37249 -0.37039 -0.36674 -0.35193 -0.33954 -0.33180 -0.32633 -0.32401 -0.32234 -0.29234 -0.27823 -0.27770 -0.26954 -0.26647 -0.25991 -0.22679 -0.21070 -0.20065 -0.17816 -0.03689 -0.03168 0.00838 0.04450 0.05700 0.08412 0.09493 0.10252 0.10678 0.11230 0.11433 0.12164 0.13978 0.14117 0.14925 0.15213 0.15704 0.16249 0.16682 0.16983 0.17438 0.17757 0.18580 0.19036 0.19537 0.19607 0.20408 0.20643 0.21823 0.22188 0.22943 0.23234 0.23640 0.24706 0.25691 0.26579 0.27560 0.28229 0.29373 0.29486 0.29879 0.30506 0.30913 0.31411 0.32360 0.33170 0.34030 0.35150 0.35620 0.35998 0.38081 0.38876 0.39308 0.39489 0.41068 0.41602 0.41879 0.42466 0.43211 0.44006 0.45244 0.45467 0.46609 0.47521 0.48650 0.49938 0.51748 0.53214 0.54538 0.55864 0.57284 0.58302 0.60143 0.61970 0.62619 0.63445 0.65301 0.67412 0.68002 0.70643 0.74354 0.78324 0.79496 0.81245 0.84854 0.86735 0.88930 0.89063 0.90815 0.92294 0.95295 0.95642 0.97091 0.98996 0.99797 1.01495 1.02515 1.04339 1.04907 1.07000 1.08234 1.09071 1.10308 1.10631 1.12655 1.13685 1.14936 1.16635 1.17940 1.20432 1.21920 1.24098 1.24691 1.28009 1.30893 1.34855 1.42541 1.44290 1.47522 1.74343 1.79734 22.30390 22.50217 22.51383 22.53208 22.55943 22.58940 22.59776 22.62546 22.66412 22.69274 22.70852 22.71799 22.76000 22.79787 41.55377 41.57912 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 O O 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 -0.302005 -0.266207 -0.418404 -0.506102 -0.406389 0.274561 -0.433980 -0.381154 0.199547 0.179696 -0.374268 -0.504424 -0.391813 0.351997 -0.532139 -0.536942 0.201590 0.204359 0.225858 0.240703 0.199266 0.205863 0.211240 0.208232 0.224277 0.246097 0.271559 0.238632 0.234046 0.221386 0.230729 0.244216 0.219489 0.220482 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 O O C C C C C C C C C C C C C C -0.302005 -0.266207 -0.012454 -0.039541 -0.001260 0.274561 -0.014507 -0.156877 0.199547 0.179696 -0.128172 -0.232865 -0.153180 0.351997 0.154022 0.147246 0.00000 -6.50393214e-02 -7.71631597e-01 -5.81709348e-01 2.30271342e+02 -7.71084943e-01 1.49915354e+02 8.40048962e+00 7.43062791e+00 1.06805536e+02 -11.9226 -7.7654 -0.0008 -0.0008 -0.0006 5.2117 42.7739 50.2893 77.7728 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 42.5922 50.2795 77.7346 85.5602 90.2968 138.5479 151.7597 159.5658 198.0258 210.4940 242.2909 257.4080 259.0477 296.0301 320.8198 354.8605 396.3503 438.1579 462.5530 482.7384 528.6458 536.9548 579.7898 594.6023 638.4864 700.5074 725.4747 747.7568 797.8399 804.4776 832.5056 846.8995 861.1245 883.4202 916.4664 921.5914 928.4868 940.3326 967.4488 989.6511 1009.5501 1071.5229 1076.1480 1096.9782 1106.7115 1112.1107 1113.7779 1130.3475 1138.6254 1152.8845 1168.3623 1170.8466 1208.0183 1235.8173 1249.7601 1258.1958 1274.7082 1302.8945 1332.9358 1336.1829 1340.3333 1351.7405 1364.3914 1410.2797 1433.2410 1442.1158 1452.6437 1457.4928 1459.2446 1466.1698 1466.8821 1471.8900 1472.9905 1477.9638 1483.7805 1560.6409 1617.0183 1657.4915 2944.7165 2957.2176 2957.7741 2974.0903 2975.6650 2983.7905 2999.9465 3025.5563 3036.6645 3044.6132 3045.4746 3046.4643 3091.9930 3112.0150 3123.1792 3134.5235 3165.6012 3177.2999 3.3050 3.3674 2.8914 3.2276 3.2923 2.4337 2.6541 1.2303 2.3175 2.6547 1.6983 2.3230 3.8759 2.4720 3.3715 3.4672 4.6942 2.4724 3.3829 4.1693 3.1818 4.7058 3.6328 3.7661 3.7833 6.0166 2.6900 3.0851 1.3122 1.4190 3.7237 1.5422 4.3499 1.6202 1.4253 1.9956 2.9488 1.5375 7.4359 3.6078 3.0478 1.7753 1.8592 1.8382 1.5887 1.2608 1.3592 1.2265 1.4521 1.3975 1.4958 1.4949 1.9711 1.3058 1.7618 2.0630 1.5345 1.2969 1.4123 1.7822 1.7287 2.2326 2.5937 2.5785 1.2237 1.3813 1.1099 1.0670 1.0665 1.0505 1.0861 1.0866 1.1415 1.0645 2.4212 7.6474 7.0340 6.6908 1.0644 1.0316 1.0328 1.0658 1.0605 1.0630 1.0908 1.0978 1.0991 1.1038 1.1040 1.1037 1.0903 1.1009 1.0992 1.0884 1.0944 1.0924 0.0035 0.0050 0.0103 0.0139 0.0158 0.0275 0.0360 0.0185 0.0535 0.0693 0.0587 0.0907 0.1532 0.1276 0.2045 0.2572 0.4345 0.2797 0.4265 0.5724 0.5239 0.7994 0.7195 0.7845 0.9087 1.7395 0.8342 1.0163 0.4921 0.5411 1.5205 0.6517 1.9005 0.7450 0.7053 0.9986 1.4978 0.8010 4.1006 2.0819 1.8302 1.2009 1.2686 1.3033 1.1465 0.9188 0.9934 0.9233 1.1092 1.0944 1.2030 1.2074 1.6947 1.1750 1.6213 1.9242 1.4691 1.2971 1.4784 1.8748 1.8297 2.4035 2.8448 3.0216 1.4810 1.6926 1.3799 1.3354 1.3381 1.3305 1.3769 1.3869 1.4593 1.3700 3.1406 10.9741 10.8364 10.8300 5.4380 5.3151 5.3233 5.5543 5.5324 5.5758 5.7839 5.9208 5.9714 6.0285 6.0328 6.0352 6.1415 6.2818 6.3170 6.3006 6.4618 6.4974 1.4765 0.1517 2.0174 7.3983 4.8761 0.4338 1.9494 0.7783 1.3677 1.9704 1.7944 1.1389 2.7372 3.9229 1.9192 5.7821 2.5936 2.2509 5.9086 2.7680 3.7828 3.3584 16.9573 12.7848 3.8757 3.7850 4.2006 0.8327 32.0752 21.7724 1.3444 5.5473 6.4616 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