Gaussian 09 GINC-KIMIK2025 CBGUSER 000284592 EM64L-G09RevD.01 29-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 152.1058 0 1 AuxInfo=1/0/N:11,12,9,8,7,6,4,3,10,5,2,1/E:(1,2)/CRV:9.3,11.1/rA:28OO1CCCCCCCC3CCHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s3;s4;s6;s7s8;s1s2s4;s5;s5;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25523.inp" -scrdir="/scratch/" chk=000284592.chk nprocshared=4 mem=7GB #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 000284592 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 16 16 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 15.9949146 15.9949146 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 11 11 11 12 12 12 5 10 10 4 5 6 13 7 10 14 11 12 8 15 16 9 17 18 9 19 20 21 22 23 24 25 26 27 28 1.486 1.3893 1.2004 1.5509 1.5668 1.536 1.1112 1.5292 1.5257 1.1223 1.5256 1.5184 1.5317 1.1107 1.1062 1.5307 1.1085 1.1116 1.5321 1.1064 1.1064 1.1062 1.1084 1.0951 1.1003 1.0949 1.0994 1.0995 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 4 4 5 5 6 3 3 3 7 7 10 1 1 1 3 3 11 3 3 3 8 8 15 4 4 4 9 9 17 6 6 6 9 9 19 7 7 7 8 8 21 1 1 2 5 5 5 23 23 24 5 5 5 26 26 27 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 10 5 6 13 6 13 13 7 10 14 10 14 14 3 11 12 11 12 12 8 15 16 15 16 16 9 17 18 17 18 18 9 19 20 19 20 20 8 21 22 21 22 22 2 4 4 23 24 25 24 25 25 26 27 28 27 28 28 111.067 102.2482 113.4445 109.787 112.1811 110.3514 108.7056 117.2038 103.1725 108.5 113.5385 107.3958 106.4826 103.9222 106.366 104.4634 112.0906 116.8589 111.9281 112.3141 109.8309 109.5673 108.7258 110.0364 106.1772 113.7714 108.7624 108.9677 109.3385 109.622 106.0913 109.886 109.8595 110.4918 110.2111 110.2784 106.0519 110.4874 109.8733 109.9514 110.4414 110.1089 105.8804 119.223 109.2195 131.5302 112.6216 110.3782 111.7838 106.2123 107.9975 107.5638 110.9357 111.4638 111.9923 105.7224 107.9828 108.4786 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 5 5 5 5 5 6 6 6 13 13 13 4 4 4 6 6 6 13 13 13 4 4 4 5 5 5 13 13 13 3 3 3 10 10 10 14 14 14 3 3 7 7 14 14 1 1 1 3 3 3 12 12 12 1 1 1 3 3 3 11 11 11 3 3 3 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 3 11 12 2 4 7 10 14 7 10 14 7 10 14 1 11 12 1 11 12 1 11 12 8 15 16 8 15 16 8 15 16 9 17 18 9 17 18 9 17 18 1 2 1 2 1 2 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 9 19 20 9 19 20 9 19 20 8 21 22 8 21 22 8 21 22 7 21 22 7 21 22 7 21 22 -17.4006 101.0639 -140.4008 178.941 -2.7462 -156.3872 -30.8333 81.8463 -35.374 90.1799 -157.1405 86.4636 -147.9825 -35.3029 29.5899 -84.8607 144.0445 -92.2923 153.2571 22.1623 146.3334 31.8828 -99.2119 45.7218 -75.4035 168.3325 160.969 39.8437 -76.4204 -76.7168 162.1579 45.8938 38.3952 -83.7303 161.0378 -81.8293 156.0451 40.8133 160.7329 38.6073 -76.6245 21.8712 -160.0958 149.7559 -32.2111 -92.2766 85.7564 -68.5716 49.9475 169.6254 44.3719 162.891 -77.4312 177.9232 -63.5577 56.1201 -66.8393 50.6882 172.4298 179.0092 -63.4634 58.2783 47.8392 165.3667 -72.8917 -59.88 178.7026 62.0334 61.8775 -59.5399 -176.209 177.7747 56.3573 -60.3119 -51.0865 -173.1932 70.6549 70.7202 -51.3865 -167.5384 -173.3691 64.5242 -51.6276 62.0444 -176.1834 -59.6041 -176.749 -54.9768 61.6026 -59.9961 61.7761 178.3555 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 168 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 28 28 28 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= 5460 NPrTT= 27328 LenC2= 5292 LenP2D= 18662. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.58D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00232 0.00449 0.00505 0.00567 0.00629 0.00787 0.01572 0.02059 0.02272 0.03055 0.03574 0.03693 0.04014 0.04124 0.04265 0.04671 0.04820 0.04936 0.05188 0.05441 0.05547 0.05594 0.05742 0.05767 0.05903 0.06027 0.06452 0.07462 0.07850 0.07924 0.08006 0.08317 0.08374 0.08732 0.10480 0.11626 0.12030 0.12524 0.15329 0.15529 0.15737 0.16001 0.16042 0.16081 0.16092 0.17087 0.19473 0.21316 0.22948 0.24981 0.25819 0.26136 0.27683 0.28107 0.28504 0.29203 0.29546 0.29886 0.30542 0.31345 0.31579 0.32429 0.32485 0.32649 0.32764 0.32827 0.32989 0.33004 0.33023 0.33107 0.33672 0.33779 0.34060 0.34269 0.34366 0.34934 0.44170 0.95302 RFO step: Lambda=-1.63924701D-06. 1 2 3 0.00224976 0.00000345 0.00000000 0.00000250 0.00000082 0.00000082 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 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 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 2.88933 2.66825 2.34843 2.94270 2.96533 2.93035 2.09118 2.91764 2.90855 2.09857 2.91308 2.89699 2.92027 2.09606 2.09064 2.91866 2.09405 2.09025 2.91924 2.09132 2.09795 2.09082 2.09436 2.08559 2.08476 2.08868 2.08540 2.08082 2.08888 1.91277 1.77745 1.94347 1.93554 1.97901 1.91779 1.90793 2.04760 1.78947 1.90255 1.99548 1.87963 1.83680 1.78924 1.87627 1.85058 1.96787 2.03205 1.93158 1.96075 1.91103 1.91188 1.88555 1.92915 1.86266 1.97390 1.89264 1.89098 1.90174 1.92861 1.87301 1.92317 1.91350 1.92075 1.92662 1.91410 1.86491 1.93183 1.91041 1.91548 1.93184 1.90804 1.86506 2.13166 1.90311 2.24823 1.96158 1.91597 1.92138 1.88439 1.88786 1.89090 1.91851 1.94977 1.92300 1.88421 1.89044 1.89649 -0.38971 1.68786 -2.52874 -3.13496 -0.01266 -2.82970 -0.62801 1.31252 -0.71503 1.48665 -2.85600 1.41371 -2.66780 -0.72726 0.62157 -1.39056 2.63267 -1.46821 2.80285 0.54289 2.67416 0.66204 -1.59792 0.86331 -1.23173 3.01440 2.85559 0.76055 -1.27651 -1.28134 2.90681 0.86975 0.73730 -1.37400 2.88156 -1.35889 2.81300 0.78537 2.88997 0.77868 -1.24895 0.41310 -2.74945 2.64814 -0.51442 -1.57615 1.54448 -1.15795 0.93954 3.01961 0.80117 2.89867 -1.30445 3.11165 -1.07404 1.00603 -1.14108 0.95022 3.06002 -3.11751 -1.02621 1.08360 0.88849 2.97979 -1.19359 -1.05545 3.10390 1.05751 1.05431 -1.06953 -3.11592 3.08636 0.96252 -1.08387 -0.88376 -3.01772 1.22379 1.22238 -0.91158 -2.95326 -3.00699 1.14223 -0.89945 1.04921 -3.11259 -1.06275 -3.11794 -0.99656 1.05328 -1.06772 1.05367 3.10351 -0.00002 0.00002 -0.00006 0.00001 0.00005 -0.00008 -0.00001 0.00008 0.00009 -0.00009 0.00002 -0.00004 -0.00009 -0.00001 0.00004 -0.00002 0.00002 0.00005 -0.00001 0.00002 0.00004 -0.00001 0.00008 0.00011 0.00006 0.00002 0.00009 0.00005 0.00001 0.00004 -0.00004 0.00005 0.00000 0.00001 0.00000 -0.00002 -0.00008 0.00007 0.00004 0.00003 0.00003 -0.00009 0.00003 -0.00003 -0.00002 -0.00005 0.00000 0.00007 0.00001 0.00003 -0.00006 -0.00002 0.00003 0.00001 0.00001 0.00004 -0.00003 -0.00002 0.00002 -0.00002 0.00000 -0.00003 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00014 -0.00006 -0.00007 -0.00008 0.00007 0.00004 -0.00001 0.00001 -0.00004 -0.00002 -0.00001 0.00008 0.00000 -0.00001 -0.00003 -0.00006 -0.00011 -0.00006 -0.00015 0.00009 0.00001 0.00005 -0.00001 0.00002 0.00006 0.00001 0.00003 0.00008 0.00002 -0.00001 0.00003 -0.00002 -0.00005 -0.00001 -0.00006 -0.00004 0.00001 -0.00004 0.00002 0.00002 0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00006 -0.00007 -0.00005 0.00001 0.00000 0.00002 -0.00007 0.00019 -0.00011 0.00016 -0.00011 0.00016 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00003 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00003 0.00002 0.00003 -0.00003 -0.00003 -0.00002 0.00001 0.00001 0.00002 -0.00002 -0.00002 -0.00001 0.00003 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00126 0.00018 -0.00011 -0.00016 0.00039 -0.00025 0.00001 0.00009 0.00010 0.00004 -0.00001 0.00015 0.00002 0.00001 -0.00001 0.00002 -0.00003 0.00002 0.00004 -0.00001 -0.00003 0.00000 0.00002 0.00005 0.00001 -0.00006 -0.00001 0.00002 -0.00006 -0.00022 -0.00061 0.00027 -0.00007 0.00042 -0.00027 0.00020 0.00009 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0.00168 0.00027 0.00036 0.00052 0.00056 0.00065 0.00080 0.00069 0.00078 0.00093 -0.00057 -0.00059 -0.00048 -0.00023 -0.00025 -0.00013 -0.00086 -0.00088 -0.00077 0.00101 0.00095 0.00088 0.00066 0.00059 0.00052 0.00066 0.00060 0.00053 2.88972 2.66807 2.34826 2.94304 2.96524 2.93036 2.09118 2.91783 2.90874 2.09840 2.91314 2.89670 2.91999 2.09605 2.09076 2.91854 2.09413 2.09035 2.91909 2.09137 2.09807 2.09082 2.09451 2.08578 2.08489 2.08875 2.08560 2.08095 2.08889 1.91324 1.77806 1.94426 1.93495 1.97875 1.91745 1.90773 2.04753 1.79046 1.90229 1.99577 1.87918 1.83625 1.78933 1.87622 1.85001 1.96790 2.03220 1.93184 1.96102 1.91111 1.91135 1.88558 1.92926 1.86270 1.97419 1.89283 1.89102 1.90162 1.92866 1.87252 1.92304 1.91321 1.92104 1.92677 1.91421 1.86478 1.93161 1.91041 1.91564 1.93197 1.90814 1.86489 2.13204 1.90314 2.24796 1.96130 1.91627 1.92189 1.88410 1.88777 1.89074 1.91826 1.94986 1.92348 1.88398 1.89048 1.89636 -0.39059 1.68704 -2.52957 3.14152 -0.00951 -2.82752 -0.62471 1.31556 -0.71243 1.49038 -2.85253 1.41620 -2.66418 -0.72390 0.61978 -1.39236 2.63031 -1.47120 2.79985 0.53934 2.67187 0.65973 -1.60078 0.86147 -1.23383 3.01250 2.85487 0.75956 -1.27729 -1.28283 2.90505 0.86820 0.73587 -1.37559 2.88042 -1.36189 2.80983 0.78266 2.88778 0.77632 -1.25085 0.40899 -2.74286 2.64486 -0.50698 -1.58018 1.55116 -1.15717 0.93998 3.02035 0.80205 2.89920 -1.30362 3.11300 -1.07303 1.00733 -1.13897 0.95192 3.06194 -3.11520 -1.02431 1.08571 0.89036 2.98125 -1.19191 -1.05517 3.10426 1.05803 1.05487 -1.06888 -3.11511 3.08705 0.96329 -1.08294 -0.88433 -3.01831 1.22331 1.22215 -0.91183 -2.95339 -3.00785 1.14135 -0.90021 1.05022 -3.11164 -1.06188 -3.11729 -0.99596 1.05380 -1.06706 1.05427 3.10403 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000194 0.000048 0.008878 0.002250 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.498325e-06 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 1 1 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 11 11 11 12 12 12 5 10 10 4 5 6 13 7 10 14 11 12 8 15 16 9 17 18 9 19 20 21 22 23 24 25 26 27 28 1.529 1.412 1.2427 1.5572 1.5692 1.5507 1.1066 1.544 1.5391 1.1105 1.5415 1.533 1.5453 1.1092 1.1063 1.5445 1.1081 1.1061 1.5448 1.1067 1.1102 1.1064 1.1083 1.1036 1.1032 1.1053 1.1035 1.1011 1.1054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 5 4 4 4 5 5 6 3 3 3 7 7 10 1 1 1 3 3 11 3 3 3 8 8 15 4 4 4 9 9 17 6 6 6 9 9 19 7 7 7 8 8 21 1 1 2 5 5 5 23 23 24 5 5 5 26 26 27 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 10 5 6 13 6 13 13 7 10 14 10 14 14 3 11 12 11 12 12 8 15 16 15 16 16 9 17 18 17 18 18 9 19 20 19 20 20 8 21 22 21 22 22 2 4 4 23 24 25 24 25 25 26 27 28 27 28 28 109.5935 101.8402 111.3524 110.8981 113.3888 109.8814 109.3165 117.3189 102.5288 109.0078 114.3326 107.695 105.2407 102.5161 107.5021 106.0306 112.7506 116.4281 110.6715 112.3427 109.4941 109.5428 108.034 110.5321 106.7226 113.0962 108.4404 108.3454 108.9615 110.5013 107.3153 110.1898 109.6355 110.0507 110.387 109.6699 106.8515 110.6855 109.4587 109.749 110.6862 109.3224 106.8602 122.1351 109.04 128.8139 112.3903 109.7771 110.0871 107.9678 108.1664 108.3407 109.9226 111.7137 110.18 107.9574 108.3143 108.6606 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 10 10 10 5 5 5 5 5 6 6 6 13 13 13 4 4 4 6 6 6 13 13 13 4 4 4 5 5 5 13 13 13 3 3 3 10 10 10 14 14 14 3 3 7 7 14 14 1 1 1 3 3 3 12 12 12 1 1 1 3 3 3 11 11 11 3 3 3 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 6 6 6 19 19 19 20 20 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 5 5 5 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 3 11 12 2 4 7 10 14 7 10 14 7 10 14 1 11 12 1 11 12 1 11 12 8 15 16 8 15 16 8 15 16 9 17 18 9 17 18 9 17 18 1 2 1 2 1 2 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 9 19 20 9 19 20 9 19 20 8 21 22 8 21 22 8 21 22 7 21 22 7 21 22 7 21 -22.3289 96.7075 -144.8858 180.38 -0.7253 -162.1297 -35.9826 75.2017 -40.9684 85.1787 -163.637 80.9994 -152.8534 -41.6691 35.6133 -79.6732 150.841 -84.1221 160.5914 31.1056 153.2183 37.9318 -91.554 49.4642 -70.5727 172.7124 163.6132 43.5764 -73.1385 -73.4153 166.5479 49.833 42.244 -78.7243 165.1013 -77.8589 161.1728 44.9983 165.5831 44.6148 -71.5597 23.6691 -157.5321 151.7274 -29.4739 -90.3066 88.4922 -66.3457 53.8318 173.0109 45.9038 166.0814 -74.7396 178.2846 -61.5379 57.6412 -65.3789 54.4436 175.3265 -178.62 -58.7974 62.0854 50.9068 170.7294 -68.3878 -60.4727 177.8402 60.5907 60.4077 -61.2795 -178.5289 176.8352 55.1481 -62.1013 -50.6355 -172.9025 70.1179 70.0372 -52.2298 -169.2095 -172.288 65.445 -51.5346 60.1151 -178.3383 -60.8913 -178.645 -57.0984 60.3485 -61.1756 60.3709 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.1058 AuxInfo=1/0/N:11,12,9,8,7,6,4,3,10,5,2,1/E:(1,2)/CRV:9.3,11.1/rA:28OO1CCCCCCCC3CCHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s3;s4;s6;s7s8;s1s2s4;s5;s5;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.235912 0.000000 2.404917 3.577088 0.000000 2.377688 2.489412 1.550949 0.000000 1.486021 3.496101 1.566830 2.427234 0.000000 3.246384 4.225966 1.536024 2.580785 2.575179 0.000000 3.686720 3.039665 2.629176 1.529241 3.831404 2.982684 0.000000 4.354615 4.659221 2.547946 2.948822 3.916536 1.531693 2.516353 0.000000 4.207787 3.756834 2.998148 2.562980 4.263248 2.507942 1.530731 1.532074 0.000000 1.389280 1.200367 2.410748 1.525708 2.371194 3.241113 2.555375 3.884915 3.309861 0.000000 2.411096 4.261260 2.565226 3.163953 1.525619 3.874738 4.668450 5.105608 5.426285 3.222638 0.000000 2.375031 4.496900 2.628697 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5.961280 4.195687 1.105284 2.757544 2.680226 3.534219 4.693291 4.222679 5.345434 5.918259 6.298311 5.404235 6.939356 6.304007 1.788947 1.790557 0.000000 2.720363 5.019576 3.572782 4.540219 2.172763 4.026486 5.926203 5.560976 6.136195 4.079700 2.699588 1.103545 4.078163 4.886013 3.799085 3.933371 6.531371 6.537678 6.093527 6.055271 7.233364 5.988273 3.744051 2.497222 2.982867 0.000000 2.653231 4.613734 2.914609 4.015575 2.193554 2.685842 5.093188 4.184064 4.896947 3.686429 3.494598 1.101124 3.622881 4.723548 2.256305 2.562229 5.778069 5.797034 4.521849 4.839802 5.952834 4.676596 4.368416 3.748623 3.809093 1.783134 0.000000 3.425591 5.599927 2.917608 4.325142 2.177427 3.163161 5.536111 4.646642 5.593586 4.457733 2.845818 1.105385 3.071397 4.727302 3.356245 2.686514 5.927816 6.386752 5.135942 4.918767 6.616331 5.704573 3.840634 3.249474 2.626895 1.790616 1.792552 0.000000 1.3328154 0.8508559 0.6546808 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= 151 151 151 151 151 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 5460 NPrTT= 27328 LenC2= 5289 LenP2D= 18609. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.71D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 151 151 151 151 151 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -540.091621392764 -540.205425641990 -0.113804249226 -540.307747497767 -0.102321855777 -539.525308878460 0.782438619307 -540.329653393145 -0.804344514685 -540.414855899518 -0.085202506373 -540.417859846144 -0.003003946626 -540.418057790084 -0.000197943941 -540.418083587637 -0.000025797553 -540.418213360946 -0.000129773309 -540.418213166486 0.000000194460 -540.418213594388 -0.000000427902 -540.418213781849 -0.000000187461 -540.418213806253 -0.000000024404 -540.418213807112 -0.000000000859 -540.418213807148 -0.000000000036 -540.418213807159 -0.000000000011 -540.418213807 17 5.381879414787e+02 -2.817600785319e+03 9.599134897175e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491460. IVT= 89742 IEndB= 89742 NGot= 939524096 MDV= 871823349 LenX= 871823349 LenY= 871799804 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.05344236e-01 1.67532028e+00 1.02108464e+00 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 8 8 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 0.009546880 0.000464448 -0.008601198 -0.028670645 -0.060555706 -0.023787153 0.002826244 0.005212342 0.004863654 0.001617012 -0.001018979 0.009283556 0.003820242 0.003499374 0.006483878 -0.000931196 0.003728939 -0.004961515 -0.009464088 -0.009275514 0.005581371 -0.004079666 0.005583752 -0.004647171 -0.006409409 -0.000685448 -0.003045714 0.017354449 0.039821977 0.020599746 0.007989243 -0.002162752 0.002920951 0.004230685 0.004351623 -0.007281755 0.001299392 -0.001168535 -0.002932973 -0.000217094 0.000989215 -0.007663588 -0.002812913 -0.000223223 0.001635511 0.001356153 -0.000140463 -0.000079806 -0.000266332 0.001291442 -0.000636885 0.002378199 0.001779488 0.001002897 0.000202074 0.000494334 -0.000736605 -0.000176457 -0.000539106 0.002722042 -0.000347177 -0.000784617 0.001074301 0.001388723 0.001044566 -0.000548781 -0.004827224 -0.002752039 0.004439638 0.002059759 -0.000231778 -0.002865934 0.000670360 0.006475943 0.002418524 0.003283813 -0.002223985 0.002113241 -0.002109399 0.000749928 -0.000377939 0.000288371 0.006274774 0.003027706 0.060555706 0.010104962 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -540.425974088272 -540.426019489689 -0.000045401417 -540.426017659218 0.000001830471 -540.426020091814 -0.000002432595 -540.426020105509 -0.000000013695 -540.426020165932 -0.000000060423 -540.426020167233 -0.000000001300 -540.426020167250 -0.000000000017 -540.426020167255 -0.000000000005 -540.426020167 9 5.376868979978e+02 -2.803943616979e+03 9.534207594813e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491460. IVT= 89742 IEndB= 89742 NGot= 939524096 MDV= 871823349 LenX= 871823349 LenY= 871799804 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= 11628 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 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 -18.792431 -18.752147 -10.016867 -9.976173 -9.923384 -9.921368 -9.900454 -9.899670 -9.898761 -9.896788 -9.895537 -9.893114 -0.993180 -0.928858 -0.771404 -0.729134 -0.693360 -0.674163 -0.635717 -0.581750 -0.566670 -0.539323 -0.511809 -0.474312 -0.448827 -0.426430 -0.417989 -0.406393 -0.398762 -0.380698 -0.377236 -0.362810 -0.356769 -0.353373 -0.339679 -0.334336 -0.331945 -0.322538 -0.315400 -0.313685 -0.284869 -0.284212 -0.271079 -0.266498 -0.243840 -0.215709 -0.039195 0.049005 0.071155 0.079158 0.087991 0.097201 0.098283 0.105382 0.118342 0.124948 0.128666 0.130676 0.143086 0.147342 0.154594 0.160701 0.166138 0.178317 0.184160 0.190442 0.195563 0.197266 0.207852 0.215059 0.220430 0.222727 0.229676 0.234750 0.257409 0.259833 0.264374 0.284506 0.290103 0.310433 0.312779 0.322172 0.327904 0.343651 0.366134 0.369556 0.381789 0.395787 0.398698 0.403008 0.412025 0.430001 0.439992 0.448757 0.464397 0.481893 0.500964 0.510398 0.514815 0.539793 0.554380 0.564991 0.607824 0.645793 0.699326 0.709300 0.740287 0.759139 0.799348 0.820683 0.862799 0.870667 0.885541 0.909653 0.915308 0.966935 0.989807 0.998203 1.019004 1.032017 1.052775 1.074311 1.086441 1.109722 1.114443 1.123864 1.138050 1.145005 1.149803 1.166074 1.197615 1.239540 1.257264 1.293694 1.305812 1.387761 1.454981 1.487835 1.689548 1.776768 22.399534 22.476147 22.544935 22.609114 22.615889 22.634893 22.647822 22.670803 22.678169 22.688300 41.527930 41.572715 29.115518 29.116896 15.956541 15.960827 15.956329 15.957538 15.957288 15.957667 15.955412 15.958048 15.955330 15.958180 2.455793 2.706788 1.434919 1.500261 1.455355 1.420046 1.354319 1.588541 1.432873 1.648222 1.235618 1.517022 1.037054 1.188353 1.217468 1.251947 1.098442 1.364841 1.523069 1.350935 1.204332 1.376934 1.180329 1.398858 1.502230 1.304488 1.420946 1.276882 1.832490 1.164558 1.512930 1.400795 2.321411 2.358826 2.230689 2.249076 1.209628 1.169162 1.161845 1.098232 1.135481 1.150135 1.238027 1.249781 1.178974 1.421035 1.263867 1.167677 1.254441 1.310525 1.257046 1.127760 1.175772 1.262813 1.393323 1.408616 1.441745 1.367088 1.338584 1.549710 1.461814 1.243850 1.358609 1.557087 1.579931 1.739665 1.841234 1.558643 1.697752 1.226225 1.411545 1.796799 1.631179 2.120412 2.052672 1.992818 1.889226 2.639601 1.989134 2.174963 1.907131 2.316808 2.228505 2.449043 2.241428 2.121578 2.675426 2.073392 2.332526 2.168859 1.884058 2.177274 1.838923 2.065540 2.175984 2.107946 2.533644 2.689925 2.855230 2.950007 2.867661 2.909947 2.876980 2.899195 2.997765 3.029371 3.013876 3.007217 2.715576 2.969384 2.677383 2.742976 2.796862 2.743051 2.707358 2.729189 2.795572 2.797409 2.816235 2.819210 2.812114 2.849204 2.725297 2.766692 2.965444 3.021011 5.092468 5.437168 57.412836 57.409023 57.419265 57.407092 57.407948 57.397753 57.389932 57.365892 57.382892 57.389638 105.847948 105.839566 5.376868979978D+02 PT911S 2018-03-29T16:49:34.000+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 O O 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 -0.217331 -0.175952 -0.194997 -0.266695 0.350971 -0.399513 -0.457521 -0.407083 -0.408302 0.128327 -0.757340 -0.736070 0.242187 0.255631 0.197778 0.210050 0.202717 0.236851 0.205641 0.191563 0.212009 0.214350 0.228589 0.245209 0.219826 0.235804 0.233544 0.209758 0.00000 -9.92137 -9.90045 -9.89967 -9.89876 -9.89679 -9.89554 -9.89311 -0.99318 -0.92886 -0.77140 -0.72913 -0.69336 -0.67416 -0.63572 -0.58175 -0.56667 -0.53932 -0.51181 -0.47431 -0.44883 -0.42643 -0.41799 -0.40639 -0.39876 -0.38070 -0.37724 -0.36281 -0.35677 -0.35337 -0.33968 -0.33434 -0.33194 -0.32254 -0.31540 -0.31368 -0.28487 -0.28421 -0.27108 -0.26650 -0.24384 -0.21571 -0.03920 0.04900 0.07115 0.07916 0.08799 0.09720 0.09828 0.10538 0.11834 0.12495 0.12867 0.13068 0.14309 0.14734 0.15459 0.16070 0.16614 0.17832 0.18416 0.19044 0.19556 0.19727 0.20785 0.21506 0.22043 0.22273 0.22968 0.23475 0.25741 0.25983 0.26437 0.28451 0.29010 0.31043 0.31278 0.32217 0.32790 0.34365 0.36613 0.36956 0.38179 0.39579 0.39870 0.40301 0.41203 0.43000 0.43999 0.44876 0.46440 0.48189 0.50096 0.51040 0.51482 0.53979 0.55438 0.56499 0.60782 0.64579 0.69933 0.70930 0.74029 0.75914 0.79935 0.82068 0.86280 0.87067 0.88554 0.90965 0.91531 0.96694 0.98981 0.99820 1.01900 1.03202 1.05278 1.07431 1.08644 1.10972 1.11444 1.12386 1.13805 1.14500 1.14980 1.16607 1.19761 1.23954 1.25726 1.29369 1.30581 1.38776 1.45498 1.48783 1.68955 1.77677 22.39953 22.47615 22.54494 22.60911 22.61589 22.63489 22.64782 22.67080 22.67817 22.68830 41.52793 41.57271 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 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-0.37677 -0.25462 -0.15318 -0.04729 -0.28181 0.00535 -0.08741 -0.31383 -0.20636 0.07918 -0.07680 0.74175 0.63787 -0.36390 0.30489 -0.55516 -0.22673 -0.41561 0.38684 -0.47382 -1.15030 -0.77039 -0.51323 0.05632 -0.28502 -0.06311 0.55446 0.38048 1.50488 -0.54120 0.92740 0.60119 -0.80474 -0.55466 -0.73551 0.15468 0.18194 -0.49878 -0.37242 -0.20690 0.40510 0.12599 -0.26236 0.04216 -0.21252 0.13525 -0.03628 0.01624 0.02833 0.00252 -0.05035 -0.12861 0.01876 -0.00526 -0.03540 0.05492 -0.00747 -0.01882 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 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 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 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|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 1.13249 0.85916 0.95784 0.90821 1.12107 1.07362 1.19446 0.29604 0.28489 0.40201 1.13254 0.85914 0.97906 0.84674 1.20614 1.04538 1.12406 0.40772 0.24675 0.36286 1.17434 0.81406 0.72051 0.60935 0.84532 0.87053 0.89952 0.01248 0.07895 0.16262 1.17429 0.81404 0.72076 0.62291 0.88961 0.85595 0.89105 0.10204 0.06746 0.12177 1.17459 0.81384 0.74952 0.49119 0.89993 0.73328 0.83555 -0.01212 -0.01327 -0.01507 1.17427 0.81420 0.72049 0.64930 0.86833 0.90641 0.88894 0.05834 0.17775 0.15828 1.17428 0.81421 0.72163 0.65454 0.83851 0.92665 0.89746 0.08381 0.17756 0.15750 1.17429 0.81423 0.72062 0.64327 0.86060 0.87904 0.91622 0.08767 0.11380 0.19060 1.17429 0.81427 0.72247 0.63081 0.90478 0.85766 0.89579 0.17576 0.06714 0.16360 1.17467 0.81392 0.80186 0.27299 0.78300 0.83445 0.80819 0.12226 0.08590 0.15165 1.17423 0.81426 0.72494 0.70065 0.90609 0.92334 0.88989 0.20460 0.21996 0.17371 1.17421 0.81426 0.72521 0.71008 0.92153 0.89703 0.90588 0.21259 0.17363 0.19619 0.51631 0.24617 0.51156 0.23603 0.51295 0.28090 0.51618 0.27244 0.51426 0.28686 0.51016 0.25537 0.51454 0.28066 0.51340 0.29880 0.51502 0.27678 0.51260 0.27070 0.51267 0.26040 0.50810 0.24897 0.50871 0.27637 0.50883 0.25962 0.51099 0.24568 0.50860 0.28367 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 O O 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 -0.229770 -0.210375 -0.187684 -0.259860 0.342555 -0.416317 -0.446136 -0.400344 -0.406570 0.151103 -0.731667 -0.730610 0.237521 0.252416 0.206146 0.211374 0.198876 0.234469 0.204792 0.187797 0.208198 0.216696 0.226930 0.242927 0.214925 0.231548 0.243328 0.207732 0.00000 3.47566515e-02 1.72142360e+00 1.12451444e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0883 4.3754 2.8582 5.2270 -69.5878 -81.8889 -73.0744 1.6723 1.7481 -5.7825 5.2626 -7.0385 1.7760 1.6723 1.7481 -5.7825 3.7210 12.1073 -1.1763 3.0280 -1.7425 1.4156 -2.0293 -0.8409 11.8647 -0.6027 -1416.1256 -862.2184 -364.1841 -6.3134 -9.2242 -13.4239 -16.3151 -6.2514 6.5338 -377.6432 -307.2355 -200.5891 0.5300 1.2970 -3.1258 0 -540.4260202 4.683E-9 1.356E-4 3.9125972,-5.232985,1.3203878,1.2433325,1.2996688,-4.2991487 C01 [X(C10H16O2)] 0.0347567 1.7214236 1.1245144 @ -0.000085408 0.000204024 -0.000061618 -0.000225256 0.000243846 -0.000177805 -0.000250691 0.000131280 -0.000120584 -0.000017298 0.000159254 -0.000091745 0.000066198 0.000082070 -0.000094148 -0.000096493 -0.000041075 0.000020809 -0.000026106 0.000131146 -0.000036284 0.000078161 -0.000066958 0.000008445 0.000032533 0.000036605 0.000097601 0.000563408 -0.000704718 0.000465652 -0.000019267 0.000081856 -0.000058958 -0.000095660 -0.000018833 0.000124481 0.000046752 -0.000063057 0.000031372 0.000008178 -0.000006713 -0.000110913 -0.000030590 0.000013902 -0.000000947 0.000064446 0.000025512 0.000050840 -0.000049184 -0.000063366 0.000017698 -0.000015816 -0.000053125 0.000008635 0.000008473 0.000021934 -0.000011322 -0.000031360 0.000019541 0.000034702 0.000006923 -0.000033713 -0.000023383 0.000002532 -0.000019969 -0.000082009 -0.000073632 -0.000073801 0.000043383 0.000065162 -0.000031102 0.000024712 0.000013154 0.000003855 0.000030707 0.000070106 -0.000037790 -0.000033329 -0.000025198 0.000024615 -0.000030033 0.000015934 0.000034780 -0.000025960 152.1058 AuxInfo=1/0/N:11,12,9,8,7,6,4,3,10,5,2,1/E:(1,2)/CRV:9.3,11.1/rA:28OO1CCCCCCCC3CCHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s3;s4;s6;s7s8;s1s2s4;s5;s5;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000284592 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.1058 0 1 AuxInfo=1/0/N:11,12,9,8,7,6,4,3,10,5,2,1/E:(1,2)/CRV:9.3,11.1/rA:28OO1CCCCCCCC3CCHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s3;s4;s6;s7s8;s1s2s4;s5;s5;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25996.inp" -scrdir="/scratch/" chk=000284592-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000284592 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 16 16 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 15.9949146 15.9949146 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000717 0.000147 0.024469 0.005946 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.352499e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 772.4099684496 152 352 152 46 46 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 28 28 28 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 0 152.1058 AuxInfo=1/0/N:11,12,9,8,7,6,4,3,10,5,2,1/E:(1,2)/CRV:9.3,11.1/rA:28OO1CCCCCCCC3CCHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s3;s4;s6;s7s8;s1s2s4;s5;s5;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.324819 0.000000 2.416603 3.608684 0.000000 2.404279 2.512192 1.557208 0.000000 1.528965 3.591642 1.569185 2.426931 0.000000 3.185791 4.143967 1.550672 2.566690 2.607453 0.000000 3.743804 3.045054 2.648681 1.543951 3.866144 2.997811 0.000000 4.339789 4.583821 2.571879 2.961329 3.961135 1.545340 2.541146 0.000000 4.244174 3.689028 3.037701 2.576837 4.338316 2.534221 1.544489 1.544793 0.000000 1.411976 1.242732 2.415307 1.539138 2.404026 3.163697 2.590560 3.845094 3.301163 0.000000 2.476232 4.334376 2.590288 3.121122 1.541534 3.949258 4.632041 5.160833 5.456966 3.235615 0.000000 2.445903 4.673483 2.637012 3.804172 1.533021 2.963859 5.091983 4.505117 5.197641 3.609912 2.528824 0.000000 3.356838 4.551756 1.106607 2.208811 2.206350 2.182753 3.095988 2.924441 3.591565 3.363868 2.688905 3.154441 0.000000 2.862985 2.973747 2.187374 1.110517 2.767466 3.502281 2.158547 3.888145 3.498013 2.121514 2.870168 4.280470 2.429489 0.000000 2.847315 3.731669 2.186970 2.894322 2.730613 1.109189 3.362334 2.163253 2.751314 2.932609 4.242488 2.865385 3.088303 3.930835 0.000000 3.853142 5.153394 2.185467 3.518377 2.959807 1.106321 4.020202 2.193461 3.501272 4.115493 4.206258 2.841095 2.449990 4.325370 1.777758 0.000000 4.554772 4.035443 3.042707 2.166585 4.396990 3.503182 1.108123 2.855937 2.173848 3.500948 4.934045 5.656529 3.094178 2.371260 4.123972 4.370338 0.000000 4.072640 2.709572 3.552337 2.163863 4.530184 3.952029 1.106113 3.502554 2.192163 2.714545 5.201104 5.815180 4.077788 2.547579 4.108022 5.020830 1.783546 0.000000 5.099659 5.326472 3.523480 4.000898 4.770276 2.182244 3.505835 1.106678 2.191398 4.694121 6.073757 5.041499 3.887654 4.972321 2.500525 2.497950 3.839571 4.353591 0.000000 4.976694 5.298914 2.828999 3.279817 4.349552 2.190207 2.792079 1.110190 2.184824 4.474522 5.314351 4.974419 2.748756 3.973186 3.090172 2.550382 2.658617 3.831607 1.780336 0.000000 5.323831 4.518997 4.054937 3.519894 5.419389 3.503159 2.179016 2.195008 1.106411 4.293183 6.476057 6.277296 4.458477 4.303577 3.756849 4.357033 2.452436 2.560371 2.523636 2.535214 0.000000 3.998650 3.226342 3.411216 2.910530 4.414505 2.774689 2.184155 2.178917 1.108286 3.086444 5.671941 5.142179 4.206874 3.931153 2.527413 3.772800 3.086754 2.477160 2.524439 3.097407 1.778692 0.000000 2.799728 4.101133 2.771069 2.799374 2.211443 4.293149 4.227630 5.254620 5.315883 3.101460 1.103649 3.505724 2.771160 2.185235 4.669682 4.732242 4.413146 4.676603 6.269559 5.315597 6.254411 5.624033 0.000000 2.656349 4.580226 3.528017 3.929474 2.178130 4.771784 5.471155 6.066972 6.288543 3.650878 1.103206 2.783456 3.764262 3.677001 4.866697 5.012221 5.875478 5.912413 6.930985 6.323385 7.337202 6.359122 1.785019 0.000000 3.446402 5.352836 2.961683 3.806609 2.183653 4.219645 5.215657 5.423291 5.961280 4.195688 1.105285 2.757544 2.680226 3.534219 4.693291 4.222679 5.345433 5.918258 6.298311 5.404235 6.939356 6.304008 1.788948 1.790558 0.000000 2.720362 5.019576 3.572781 4.540218 2.172764 4.026485 5.926204 5.560976 6.136195 4.079700 2.699588 1.103545 4.078163 4.886013 3.799085 3.933371 6.531371 6.537678 6.093527 6.055270 7.233363 5.988273 3.744052 2.497222 2.982868 0.000000 2.653230 4.613733 2.914609 4.015575 2.193554 2.685842 5.093188 4.184063 4.896947 3.686429 3.494598 1.101124 3.622882 4.723547 2.256304 2.562229 5.778069 5.797033 4.521849 4.839802 5.952834 4.676596 4.368416 3.748623 3.809093 1.783133 0.000000 3.425590 5.599927 2.917608 4.325142 2.177428 3.163161 5.536111 4.646643 5.593587 4.457733 2.845818 1.105385 3.071398 4.727301 3.356245 2.686514 5.927817 6.386752 5.135943 4.918767 6.616331 5.704574 3.840634 3.249474 2.626895 1.790616 1.792553 0.000000 C10H16O2 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 0 152.1058 AuxInfo=1/0/N:11,12,9,8,7,6,4,3,10,5,2,1/E:(1,2)/CRV:9.3,11.1/rA:28OO1CCCCCCCC3CCHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s3;s4;s6;s7s8;s1s2s4;s5;s5;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3328156 0.8508560 0.6546808 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= 5460 NPrTT= 27328 LenC2= 5289 LenP2D= 18609. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.71D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 151 151 151 151 151 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -540.105271116043 -540.211034884076 -0.105763768032 -540.269313450766 -0.058278566690 -539.746844714346 0.522468736420 -540.381960954482 -0.635116240136 -540.411684742090 -0.029723787608 -540.425316658076 -0.013631915986 -540.425857693908 -0.000541035832 -540.425884807660 -0.000027113752 -540.425885898602 -0.000001090942 -540.425990022350 -0.000104123748 -540.425990294954 -0.000000272604 -540.425990267301 0.000000027653 -540.425990301653 -0.000000034352 -540.425990303474 -0.000000001821 -540.425990303739 -0.000000000265 -540.425990303792 -0.000000000053 -540.425990303776 0.000000000016 -540.425990304 18 5.376870710974e+02 -2.803943926724e+03 9.534208968735e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491716. IVT= 89998 IEndB= 89998 NGot= 939524096 MDV= 871823093 LenX= 871823093 LenY= 871799548 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= 11628 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69409892. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 5.60D-15 1.15D-09 XBig12= 1.07D+02 4.16D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 5.60D-15 1.15D-09 XBig12= 3.80D+01 2.20D+00. 84 vectors produced by pass 2 Test12= 5.60D-15 1.15D-09 XBig12= 6.08D-02 2.82D-02. 84 vectors produced by pass 3 Test12= 5.60D-15 1.15D-09 XBig12= 2.35D-05 5.65D-04. 41 vectors produced by pass 4 Test12= 5.60D-15 1.15D-09 XBig12= 1.63D-09 4.42D-06. 3 vectors produced by pass 5 Test12= 5.60D-15 1.15D-09 XBig12= 6.54D-14 2.11D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 380 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 106.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 119.795 7.355 106.938 -1.275 -0.923 91.832 179.195 22.153 184.942 -1.413 -14.577 161.668 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1279.600S 2018-03-29T16:55:11.000+02:00 -18.79243 -18.75215 -10.01686 -9.97617 -9.92338 -9.92136 -9.90045 -9.89967 -9.89876 -9.89678 -9.89554 -9.89311 -0.99318 -0.92886 -0.77140 -0.72913 -0.69336 -0.67416 -0.63572 -0.58175 -0.56667 -0.53932 -0.51181 -0.47431 -0.44882 -0.42643 -0.41799 -0.40639 -0.39876 -0.38070 -0.37724 -0.36281 -0.35677 -0.35337 -0.33968 -0.33434 -0.33194 -0.32254 -0.31540 -0.31368 -0.28487 -0.28421 -0.27108 -0.26650 -0.24384 -0.21571 -0.03920 0.04900 0.07115 0.07917 0.08799 0.09720 0.09828 0.10539 0.11835 0.12495 0.12868 0.13068 0.14309 0.14734 0.15460 0.16070 0.16614 0.17832 0.18416 0.19044 0.19557 0.19727 0.20786 0.21506 0.22043 0.22273 0.22968 0.23475 0.25741 0.25984 0.26438 0.28451 0.29011 0.31044 0.31279 0.32218 0.32791 0.34365 0.36613 0.36957 0.38180 0.39580 0.39871 0.40301 0.41204 0.43000 0.44000 0.44878 0.46440 0.48190 0.50097 0.51040 0.51483 0.53981 0.55438 0.56501 0.60783 0.64580 0.69932 0.70931 0.74028 0.75914 0.79934 0.82068 0.86281 0.87067 0.88555 0.90966 0.91531 0.96694 0.98981 0.99820 1.01902 1.03202 1.05278 1.07432 1.08644 1.10973 1.11445 1.12387 1.13806 1.14501 1.14981 1.16608 1.19761 1.23954 1.25727 1.29369 1.30581 1.38776 1.45498 1.48784 1.68956 1.77676 22.39954 22.47615 22.54494 22.60912 22.61589 22.63489 22.64782 22.67081 22.67817 22.68830 41.52793 41.57272 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 O O 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 -0.229771 -0.210384 -0.187476 -0.259848 0.342461 -0.416374 -0.446146 -0.400366 -0.406485 0.151094 -0.731631 -0.730559 0.237479 0.252394 0.206141 0.211378 0.198862 0.234466 0.204787 0.187776 0.208190 0.216673 0.226921 0.242921 0.214916 0.231535 0.243323 0.207725 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O C C C C C C C C C C -0.229771 -0.210384 0.050003 -0.007454 0.342461 0.001144 -0.012819 -0.007803 0.018377 0.151094 -0.046873 -0.047976 0.00000 -1.04692078e-01 -1.68817005e+00 1.16973565e+00 1.19795479e+02 7.35454789e+00 1.06938197e+02 -1.27501179e+00 -9.23188475e-01 9.18321569e+01 -16.9321 -11.8069 -0.0010 -0.0008 0.0003 6.5630 92.8054 109.0812 142.1216 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 92.7843 109.0723 142.1165 166.2896 202.3915 224.6466 246.3904 295.0251 313.8740 332.2251 347.0821 415.5495 443.0178 463.5728 510.4501 548.8138 564.9191 584.6114 685.6382 752.6199 779.4990 809.8601 848.0238 853.9911 886.3234 917.5606 924.8093 931.5761 950.8861 988.7175 997.3192 1037.8618 1066.6862 1076.1007 1099.3307 1111.8663 1135.9803 1152.7011 1176.3807 1220.9310 1225.5284 1242.5587 1259.2215 1273.2525 1299.6367 1304.2709 1313.8048 1336.8276 1344.7516 1353.4386 1359.7169 1383.4707 1397.7755 1451.4359 1458.3600 1464.1343 1468.3888 1470.2947 1472.2393 1478.9497 1492.4032 1694.7346 2964.5159 2966.2218 2974.3031 2982.7265 2986.5721 2990.4100 2996.4340 3008.9228 3034.5992 3039.0001 3044.0623 3053.5882 3084.8175 3088.6535 3098.5552 3112.1626 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