Gaussian 09 GINC-KIMIK2030 CBGUSER 000252710 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 267.18980319999986 0 1 AuxInfo=1/0/N:19,20,18,13,15,16,17,10,11,4,8,5,9,6,12,7,14,21,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1/rA:34FOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;;s5s7;s7;s5;s9s10;s6;s6;s1s7;s9;s12;s14;s15s17;s13;s16s19;s2s3s12;s4;s4;s8;s10;s11;s13;s15;s16;s17;s18;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31347.inp" -scrdir="/scratch/" chk=000252710.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 000252710 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 19 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 3 4 4 4 4 5 5 6 6 7 7 7 8 9 9 10 10 11 12 12 13 13 14 15 15 16 16 17 17 18 19 19 20 14 21 34 21 5 6 22 23 8 10 12 13 8 9 14 24 11 15 11 25 26 16 21 19 27 17 18 28 20 29 18 30 31 20 32 33 1.3348 1.3824 0.9956 1.2138 1.5023 1.5017 1.1216 1.1175 1.3771 1.4316 1.4143 1.4058 1.4276 1.4204 1.4334 1.0904 1.432 1.4316 1.3704 1.0903 1.0897 1.4089 1.4722 1.3936 1.092 1.3728 1.3729 1.0891 1.3913 1.095 1.424 1.0887 1.09 1.4014 1.0913 1.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 5 5 5 6 6 22 4 4 8 4 4 12 8 8 9 5 5 7 7 7 11 5 5 11 9 9 10 6 6 16 6 6 19 1 1 7 9 9 18 12 12 20 14 14 18 15 15 17 13 13 20 16 16 19 2 2 3 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 34 6 22 23 22 23 23 8 10 10 12 13 13 9 14 14 7 24 24 11 15 15 11 25 25 10 26 26 16 21 21 19 27 27 7 17 17 18 28 28 20 29 29 18 30 30 17 31 31 20 32 32 19 33 33 3 12 12 111.8367 115.0036 109.2034 110.8669 110.1174 108.5488 102.357 121.2092 118.8177 119.9686 120.4042 121.0392 118.5471 119.7082 123.6284 116.6634 120.3785 120.5462 119.0753 118.7337 119.8592 121.4071 120.5642 118.6061 120.8297 120.6466 118.5563 120.7971 120.0835 120.8733 119.0431 120.8936 119.6657 119.4405 118.0049 118.3892 123.6059 120.833 118.465 120.7019 120.5405 119.1215 120.338 118.3469 122.0439 119.6092 120.6916 120.9281 118.3804 120.4208 119.7945 119.7847 119.5133 120.2976 120.189 117.9878 111.803 130.2092 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 34 34 6 6 22 22 23 23 5 5 22 22 23 23 4 4 10 10 4 4 8 8 4 4 13 13 4 4 12 12 9 9 14 14 8 8 14 14 8 8 9 9 7 7 15 15 7 7 11 11 5 5 25 25 6 6 21 21 6 6 16 16 6 6 27 27 1 1 7 7 9 9 28 28 12 12 29 29 14 14 30 30 13 13 32 32 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 21 21 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 8 8 8 8 9 9 9 9 14 14 14 14 11 11 11 11 15 15 15 15 11 11 11 11 16 16 16 16 21 21 21 21 19 19 19 19 17 17 17 17 18 18 18 18 20 20 20 20 18 18 18 18 20 20 20 20 3 12 8 10 8 10 8 10 12 13 12 13 12 13 7 24 7 24 11 25 11 25 16 21 16 21 19 27 19 27 5 24 5 24 11 15 11 15 1 17 1 17 10 26 10 26 18 28 18 28 9 26 9 26 20 29 20 29 2 3 2 3 20 32 20 32 18 30 18 30 17 31 17 31 19 33 19 33 15 31 15 31 16 33 16 33 0.1646 -179.9109 103.8663 -76.9059 -131.7789 47.4489 -19.7366 159.4913 167.7237 -13.4083 43.851 -137.2811 -67.4521 111.4159 179.0778 -0.8469 -0.1413 179.934 -179.0929 0.9469 0.1447 -179.8155 179.2619 -0.6187 0.3661 -179.5145 -179.2561 0.5731 -0.3676 179.4616 0.0278 179.9536 -179.9305 -0.0047 0.0834 -179.9115 -179.9554 0.0497 -0.133 179.9188 179.9075 -0.0407 -0.0811 -179.9638 179.9138 0.0311 -0.0118 179.9094 179.9933 -0.0854 -0.0314 179.8486 179.9279 -0.192 -0.1067 179.9486 179.7761 -0.1686 179.1615 -0.9258 -0.7204 179.1923 0.107 -179.9817 -179.7226 0.1887 -179.9555 0.1071 -0.0075 -179.9448 -0.0388 179.9397 -179.9583 0.0202 -0.1593 179.9689 179.7847 -0.0871 0.0482 -179.9308 179.9871 0.0081 0.1607 -179.9674 -179.7506 0.1213 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 190 204 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= 11628 NPrTT= 60511 LenC2= 9956 LenP2D= 32347. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 4.37D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00075 0.00329 0.00767 0.01465 0.01515 0.01699 0.01701 0.01720 0.01729 0.01901 0.01914 0.01935 0.01948 0.01950 0.02013 0.02058 0.02059 0.02074 0.02086 0.02095 0.02100 0.02122 0.02131 0.02133 0.02155 0.02178 0.02218 0.02270 0.04545 0.06009 0.06529 0.10466 0.13609 0.14668 0.15997 0.16000 0.16000 0.16000 0.16002 0.16003 0.16011 0.16045 0.16069 0.16500 0.20971 0.22022 0.22107 0.22422 0.22533 0.22588 0.23516 0.24116 0.24685 0.24885 0.25015 0.25036 0.25235 0.25720 0.29199 0.31392 0.31739 0.32125 0.33751 0.34283 0.34584 0.34677 0.34773 0.34791 0.34822 0.34858 0.34932 0.35008 0.35076 0.36333 0.37707 0.38697 0.38935 0.39089 0.39677 0.40087 0.40999 0.42642 0.43632 0.44890 0.45311 0.46091 0.46710 0.48070 0.48264 0.48687 0.49054 0.49895 0.50180 0.54819 0.60439 0.97366 RFO step: Lambda=-2.54116056D-08. 1 2 0.00124847 0.00000083 0.00000039 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 2.67086 2.66450 1.87971 2.37810 2.87288 2.89873 2.08814 2.09216 2.64343 2.71865 2.71376 2.67980 2.70672 2.73772 2.69849 2.06939 2.71133 2.71023 2.63378 2.07208 2.07179 2.69062 2.81141 2.66649 2.06790 2.62348 2.64063 2.07070 2.65722 2.06506 2.70371 2.06642 2.06873 2.67089 2.07083 2.06909 1.88372 2.01277 1.91568 1.91802 1.89993 1.88996 1.81713 2.12077 2.08987 2.07224 2.13850 2.09319 2.05128 2.09565 2.14869 2.03883 2.11266 2.09954 2.07097 2.05677 2.08781 2.13860 2.11825 2.07159 2.09333 2.11079 2.07261 2.09976 2.09773 2.12076 2.06463 2.12799 2.07204 2.08315 2.04994 2.07153 2.16171 2.10703 2.07651 2.09965 2.11219 2.06616 2.10482 2.06608 2.09689 2.12021 2.10490 2.10128 2.07700 2.09699 2.08809 2.09811 2.08011 2.09799 2.10508 2.09216 1.96408 2.22694 0.01081 -3.12584 1.92846 -1.24026 -2.20163 0.91284 -0.21324 2.90123 2.87484 -0.28953 0.71344 -2.45093 -1.25177 1.86705 3.11324 -0.02354 -0.00149 -3.13827 -3.11265 0.02490 0.00257 3.14012 3.13182 0.00337 0.01249 -3.11596 -3.12330 0.01704 -0.00336 3.13698 -0.00043 3.13643 -3.13919 -0.00233 0.00132 -3.13684 3.14026 0.00210 -0.00422 3.13764 3.14011 -0.00121 -0.00027 -3.13629 3.13779 0.00176 -0.00155 3.13946 -3.13954 0.00147 -0.00169 3.13425 -3.13919 -0.00325 -0.01190 3.13468 3.11696 -0.01964 -3.04869 0.09831 0.10580 -3.03038 -0.00670 3.13497 3.13615 -0.00536 3.14157 0.00058 -0.00029 -3.14128 -0.00001 3.14130 -3.14101 0.00029 0.00169 -3.13633 3.13818 0.00016 0.00093 -3.14038 -3.14128 0.00060 0.00754 -3.13764 -3.13414 0.00387 0.00005 -0.00001 -0.00001 -0.00007 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 -0.00001 -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 0.00000 -0.00008 -0.00003 -0.00001 -0.00006 -0.00003 -0.00005 -0.00001 0.00006 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00005 -0.00003 -0.00004 0.00000 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-0.00002 -0.00001 -0.00002 -0.00001 -0.00002 0.00008 0.00005 0.00020 0.00017 -0.00185 -0.00188 -0.00197 -0.00200 0.00007 0.00005 0.00002 0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00010 -0.00010 -0.00007 -0.00007 0.00001 0.00000 0.00001 0.00000 0.00002 0.00003 0.00004 0.00004 0.00017 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00002 0.00005 0.00002 0.00000 0.00003 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 0.00000 0.00002 0.00007 0.00001 0.00000 0.00001 0.00003 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00004 0.00011 -0.00005 -0.00001 0.00002 -0.00002 -0.00006 0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00004 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00004 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 -0.00003 0.00005 0.00002 -0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00004 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0.00000 0.00008 0.00004 -0.00003 0.00000 -0.00001 -0.00001 0.00000 -0.00004 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00007 0.00010 0.00006 -0.00006 0.00004 -0.00003 -0.00012 0.00002 -0.00004 0.00002 0.00006 -0.00012 0.00005 -0.00001 0.00009 -0.00008 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00011 0.00013 -0.00001 0.00001 -0.00001 0.00000 -0.00003 -0.00007 0.00010 0.00004 -0.00003 -0.00001 0.00005 -0.00002 -0.00004 -0.00004 -0.00001 0.00005 -0.00003 -0.00002 0.00005 -0.00002 0.00004 -0.00001 0.00001 0.00002 -0.00004 -0.00013 0.00001 0.00012 -0.00026 -0.00031 0.00174 0.00146 0.00191 0.00163 0.00176 0.00148 -0.00084 -0.00114 -0.00102 -0.00133 -0.00088 -0.00118 -0.00020 -0.00024 0.00009 0.00005 0.00020 0.00020 -0.00007 -0.00008 -0.00017 -0.00038 0.00014 -0.00008 0.00012 0.00013 -0.00017 -0.00017 -0.00004 0.00000 -0.00006 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00003 0.00000 0.00000 -0.00002 0.00003 0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00003 0.00002 0.00003 -0.00002 0.00006 0.00019 0.00027 -0.00218 -0.00223 -0.00240 -0.00244 0.00008 0.00008 0.00008 0.00008 -0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00006 -0.00004 -0.00015 -0.00012 0.00000 0.00001 -0.00001 0.00000 0.00004 0.00001 0.00004 0.00002 2.67095 2.66448 1.87969 2.37805 2.87285 2.89869 2.08813 2.09222 2.64341 2.71867 2.71380 2.67981 2.70671 2.73775 2.69846 2.06939 2.71133 2.71022 2.63376 2.07207 2.07179 2.69069 2.81145 2.66645 2.06790 2.62347 2.64062 2.07070 2.65718 2.06505 2.70373 2.06641 2.06873 2.67091 2.07083 2.06909 1.88379 2.01287 1.91574 1.91795 1.89996 1.88992 1.81701 2.12078 2.08983 2.07225 2.13856 2.09307 2.05133 2.09564 2.14878 2.03875 2.11266 2.09956 2.07096 2.05678 2.08782 2.13859 2.11824 2.07158 2.09336 2.11079 2.07262 2.09976 2.09762 2.12088 2.06461 2.12800 2.07204 2.08315 2.04991 2.07146 2.16182 2.10707 2.07648 2.09964 2.11224 2.06614 2.10479 2.06604 2.09688 2.12026 2.10487 2.10126 2.07705 2.09697 2.08813 2.09809 2.08012 2.09801 2.10504 2.09203 1.96409 2.22705 0.01055 -3.12615 1.93021 -1.23880 -2.19971 0.91447 -0.21148 2.90271 2.87400 -0.29067 0.71242 -2.45226 -1.25264 1.86587 3.11305 -0.02377 -0.00140 -3.13823 -3.11244 0.02510 0.00250 3.14004 3.13166 0.00299 0.01262 -3.11604 -3.12318 0.01716 -0.00353 3.13681 -0.00047 3.13643 -3.13926 -0.00236 0.00130 -3.13684 3.14026 0.00212 -0.00420 3.13764 3.14012 -0.00123 -0.00024 -3.13627 3.13780 0.00176 -0.00156 3.13944 -3.13953 0.00147 -0.00168 3.13427 -3.13917 -0.00322 -0.01192 3.13474 3.11715 -0.01937 -3.05088 0.09608 0.10341 -3.03283 -0.00662 3.13505 3.13623 -0.00528 3.14156 0.00058 -0.00028 -3.14126 -0.00001 3.14128 -3.14100 0.00029 0.00163 -3.13637 3.13804 0.00004 0.00093 -3.14037 -3.14129 0.00060 0.00757 -3.13763 -3.13409 0.00389 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000010 0.004869 0.001249 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.913867e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 3 4 4 4 4 5 5 6 6 7 7 7 8 9 9 10 10 11 12 12 13 13 14 15 15 16 16 17 17 18 19 19 20 14 21 34 21 5 6 22 23 8 10 12 13 8 9 14 24 11 15 11 25 26 16 21 19 27 17 18 28 20 29 18 30 31 20 32 33 1.4134 1.41 0.9947 1.2584 1.5203 1.5339 1.105 1.1071 1.3988 1.4387 1.4361 1.4181 1.4323 1.4487 1.428 1.0951 1.4348 1.4342 1.3937 1.0965 1.0963 1.4238 1.4877 1.411 1.0943 1.3883 1.3974 1.0958 1.4061 1.0928 1.4307 1.0935 1.0947 1.4134 1.0958 1.0949 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 5 5 5 6 6 22 4 4 8 4 4 12 8 8 9 5 5 7 7 7 11 5 5 11 9 9 10 6 6 16 6 6 19 1 1 7 9 9 18 12 12 20 14 14 18 15 15 17 13 13 20 16 16 19 2 2 3 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 34 6 22 23 22 23 23 8 10 10 12 13 13 9 14 14 7 24 24 11 15 15 11 25 25 10 26 26 16 21 21 19 27 27 7 17 17 18 28 28 20 29 29 18 30 30 17 31 31 20 32 32 19 33 33 3 12 12 107.9293 115.3232 109.7604 109.8943 108.8578 108.2866 104.114 121.511 119.7408 118.7304 122.527 119.931 117.5297 120.0721 123.1111 116.8166 121.0465 120.295 118.658 117.8444 119.6226 122.5328 121.3668 118.6936 119.9392 120.9396 118.7521 120.3076 120.1908 121.5105 118.2946 121.9248 118.7194 119.3557 117.453 118.6899 123.8571 120.7239 118.9752 120.3009 121.0196 118.3824 120.5975 118.3778 120.1429 121.4793 120.602 120.3946 119.0034 120.1487 119.6387 120.2126 119.1814 120.2061 120.6122 119.8719 112.5334 127.594 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 34 34 6 6 22 22 23 23 5 5 22 22 23 23 4 4 10 10 4 4 8 8 4 4 13 13 4 4 12 12 9 9 14 14 8 8 14 14 8 8 9 9 7 7 15 15 7 7 11 11 5 5 25 25 6 6 21 21 6 6 16 16 6 6 27 27 1 1 7 7 9 9 28 28 12 12 29 29 14 14 30 30 13 13 32 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 21 21 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 8 8 8 8 9 9 9 9 14 14 14 14 11 11 11 11 15 15 15 15 11 11 11 11 16 16 16 16 21 21 21 21 19 19 19 19 17 17 17 17 18 18 18 18 20 20 20 20 18 18 18 18 20 20 20 3 12 8 10 8 10 8 10 12 13 12 13 12 13 7 24 7 24 11 25 11 25 16 21 16 21 19 27 19 27 5 24 5 24 11 15 11 15 1 17 1 17 10 26 10 26 18 28 18 28 9 26 9 26 20 29 20 29 2 3 2 3 20 32 20 32 18 30 18 30 17 31 17 31 19 33 19 33 15 31 15 31 16 33 16 0.6196 -179.0974 110.4929 -71.0614 -126.1439 52.3019 -12.2178 166.2279 164.7161 -16.5887 40.8769 -140.4279 -71.7209 106.9744 178.3757 -1.3487 -0.0853 -179.8097 -178.3415 1.4267 0.1474 179.9156 179.4402 0.1934 0.7153 -178.5315 -178.9519 0.9762 -0.1925 179.7356 -0.0247 179.7042 -179.8625 -0.1337 0.0757 -179.7277 179.9235 0.1201 -0.2419 179.7734 179.9153 -0.0694 -0.0155 -179.6964 179.7819 0.1009 -0.0886 179.878 -179.8825 0.0841 -0.0967 179.5793 -179.8621 -0.1861 -0.6819 179.6041 178.5889 -1.1251 -174.6772 5.6325 6.0621 -173.6282 -0.384 179.6207 179.6883 -0.307 179.9986 0.0334 -0.0168 -179.982 -0.0006 179.983 -179.9667 0.0169 0.097 -179.6985 179.8047 0.0091 0.0535 -179.9303 -179.9818 0.0344 0.4319 -179.7734 -179.5728 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 267.18980319999986 AuxInfo=1/0/N:19,20,18,13,15,16,17,10,11,4,8,5,9,6,12,7,14,21,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1/rA:34FOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;;s5s7;s7;s5;s9s10;s6;s6;s1s7;s9;s12;s14;s15s17;s13;s16s19;s2s3s12;s4;s4;s8;s10;s11;s13;s15;s16;s17;s18;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.166789 0.000000 7.572956 2.226875 0.000000 5.208924 4.301962 2.771429 0.000000 4.226160 5.772494 4.200632 1.502318 0.000000 6.046863 3.686217 2.995343 1.501675 2.533593 0.000000 2.373436 8.103394 6.471742 3.822578 2.433653 4.722197 0.000000 2.850777 6.740698 5.128448 2.509429 1.377070 3.483312 1.427588 0.000000 3.642673 8.563014 6.963774 4.330052 2.828287 5.152332 1.420411 2.462807 0.000000 5.052066 6.401702 4.925370 2.525831 1.431597 3.262590 2.814150 2.432145 2.434969 0.000000 4.826340 7.769351 6.261255 3.790530 2.433637 4.516100 2.454338 2.816351 1.431980 1.370376 0.000000 7.303831 2.364301 2.438785 2.530845 3.837188 1.414342 6.098442 4.804862 6.528812 4.487955 5.801667 0.000000 5.912840 4.784935 4.392176 2.531428 2.881372 1.405755 4.583248 3.598642 4.924482 3.393041 4.386254 2.424206 0.000000 1.334843 9.233845 7.595790 5.031035 3.766313 5.899672 1.433382 2.521719 2.428878 4.245836 3.742743 7.253868 5.683838 0.000000 4.111471 9.985642 8.379842 5.761618 4.259790 6.546144 2.468159 3.771882 1.431592 3.746786 2.497320 7.929592 6.200407 2.776666 0.000000 8.255256 2.670124 3.647157 3.823479 4.971441 2.446033 7.101786 5.882602 7.483845 5.501298 6.739888 1.408904 2.792412 8.216727 8.831446 0.000000 2.325747 10.523214 8.871228 6.271267 4.906997 7.113885 2.473371 3.787052 2.833430 5.096528 4.265376 8.497486 6.788394 1.372845 2.430648 9.421617 0.000000 3.618651 10.854446 9.210819 6.569615 5.092635 7.382526 2.842915 4.270287 2.439037 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 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 1.13091 0.86138 1.02274 0.90674 1.41689 1.19412 1.33923 0.48646 0.35831 0.45327 1.13229 0.85946 0.94687 0.88132 1.09094 1.19813 1.18048 0.30691 0.43825 0.41624 1.13243 0.85923 0.96954 0.84820 1.24320 1.07929 1.09337 0.36622 0.33484 0.30722 1.17416 0.81408 0.71611 0.74503 0.86923 0.91573 0.93148 0.07367 0.21316 0.22148 1.17436 0.81385 0.75337 0.40476 0.90577 0.87545 0.81921 -0.13708 -0.14461 0.03266 1.17440 0.81376 0.76065 0.39145 0.91443 0.81874 0.84913 -0.13957 0.07676 0.00566 1.17427 0.81379 0.75094 0.43837 0.90905 0.89311 0.83977 0.01673 -0.06538 0.11927 1.17431 0.81391 0.74681 0.57112 0.89887 0.90706 0.83497 0.15614 0.25009 0.23030 1.17433 0.81381 0.75612 0.43907 0.91367 0.87941 0.82819 -0.07106 -0.20960 0.04247 1.17435 0.81395 0.75101 0.54286 0.92647 0.87935 0.82535 0.13501 0.11049 0.22342 1.17435 0.81395 0.75194 0.54967 0.91395 0.89713 0.81921 0.11590 0.20398 0.19453 1.17426 0.81386 0.74873 0.46130 0.93592 0.84985 0.85868 -0.11570 0.13057 0.09746 1.17434 0.81396 0.75275 0.54967 0.95470 0.82892 0.85268 0.16670 0.15511 0.11082 1.17440 0.81379 0.78223 0.26918 0.96475 0.73587 0.83367 0.01426 0.07970 0.13162 1.17433 0.81401 0.75134 0.53235 0.90011 0.89996 0.83664 0.10622 0.20911 0.22114 1.17438 0.81396 0.75604 0.55399 0.95596 0.81461 0.84554 0.18406 0.12914 0.08650 1.17430 0.81411 0.74758 0.54602 0.91138 0.89134 0.84959 0.13596 0.12956 0.22540 1.17437 0.81412 0.75405 0.51433 0.93044 0.87373 0.81943 0.13942 0.04757 0.13171 1.17441 0.81406 0.75924 0.52071 0.92758 0.82432 0.86020 -0.03143 0.20643 0.18814 1.17436 0.81412 0.75353 0.52712 0.93253 0.83403 0.86299 0.05418 0.16009 0.12428 1.17455 0.81374 0.80647 0.20488 0.79700 0.82675 0.85929 0.08095 0.16035 0.15865 0.49723 0.24714 0.50364 0.24676 0.51586 0.20991 0.51826 0.23078 0.51864 0.23827 0.51506 0.22250 0.51879 0.23820 0.51082 0.20573 0.51236 0.23088 0.51806 0.24871 0.51786 0.24674 0.51847 0.24268 0.46971 0.14701 0.7969 -2.2959 0.3055 2.4494 -101.1344 -117.0850 -119.6755 7.2208 -1.5113 -0.7806 11.4973 -4.4534 -7.0439 7.2208 -1.5113 -0.7806 9.1621 21.9159 -0.0984 10.9706 -0.4373 -0.9009 27.5285 -4.7332 -6.9271 -26.1607 -7130.1426 -1069.1897 -1087.8814 -49.5815 100.3946 -236.6967 123.8791 378.4814 101.1523 -1415.2695 -1404.2190 -345.3891 -96.9031 160.6557 -98.2180 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 0 267.18980319999986 AuxInfo=1/0/N:19,20,18,13,15,16,17,10,11,4,8,5,9,6,12,7,14,21,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1/rA:34FOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;;s5s7;s7;s5;s9s10;s6;s6;s1s7;s9;s12;s14;s15s17;s13;s16s19;s2s3s12;s4;s4;s8;s10;s11;s13;s15;s16;s17;s18;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.399739 0.000000 7.605684 2.310679 0.000000 5.231325 4.434500 2.838317 0.000000 4.261228 5.899235 4.293382 1.520263 0.000000 6.180481 3.753804 3.016549 1.533941 2.580518 0.000000 2.428500 8.294267 6.576905 3.868181 2.464752 4.835918 0.000000 2.862522 6.945707 5.221184 2.547735 1.398842 3.599444 1.432335 0.000000 3.736036 8.717185 7.110898 4.399836 2.880243 5.252876 1.448738 2.496002 0.000000 5.098842 6.469224 5.058603 2.559469 1.438650 3.272766 2.829298 2.441555 2.461157 0.000000 4.897883 7.860965 6.414854 3.849080 2.469734 4.567015 2.469642 2.836757 1.434772 1.393736 0.000000 7.469297 2.410228 2.466041 2.604640 3.912091 1.436058 6.237219 4.950436 6.646040 4.518810 5.865461 0.000000 6.093214 4.845025 4.422848 2.556301 2.919579 1.418089 4.712417 3.725246 5.022960 3.374949 4.415160 2.440446 0.000000 1.413358 9.445329 7.672744 5.062597 3.786971 6.021267 1.427979 2.515016 2.450420 4.256175 3.755241 7.405314 5.835562 0.000000 4.215345 10.138689 8.530404 5.833777 4.314076 6.652344 2.491939 3.801219 1.434190 3.784656 2.515690 8.050517 6.308978 2.801987 0.000000 8.462585 2.706783 3.692931 3.902840 5.045539 2.479106 7.251919 6.042541 7.593377 5.511411 6.780539 1.423813 2.807692 8.393598 8.944741 0.000000 2.410156 10.740186 8.974644 6.325227 4.949776 7.249899 2.485034 3.799763 2.858438 5.129188 4.292748 8.660359 6.952420 1.388287 2.456657 9.605840 0.000000 3.713246 11.046818 9.349935 6.642937 5.151265 7.513982 2.864783 4.297038 2.461156 4.922187 3.786406 8.937682 7.148424 2.421249 1.397360 9.845181 1.430741 0.000000 7.271959 4.997711 5.201837 3.868817 4.321847 2.473517 5.990533 5.085301 6.225138 4.624713 5.578756 2.829036 1.411044 7.045302 7.419424 2.431641 8.098702 8.256387 0.000000 8.385711 4.110678 4.913150 4.404328 5.220164 2.870871 7.157836 6.108360 7.423978 5.565774 6.669466 2.463317 2.447850 8.247564 8.678780 1.406138 9.368315 9.554149 1.413377 0.000000 8.027559 1.409991 1.258435 3.038532 4.522746 2.551255 6.902382 5.548230 7.367387 5.190449 6.581901 1.487736 3.822391 8.049723 8.796076 2.499746 9.345385 9.671057 4.315675 3.803637 0.000000 5.986691 4.107903 2.300674 1.104994 2.160579 2.160949 4.508487 3.295008 4.863180 2.802198 4.129185 2.781689 3.367193 5.747676 6.271193 4.160548 6.956731 7.171173 4.570201 4.893319 2.758948 0.000000 4.909781 4.532598 2.741799 1.107125 2.163888 2.155094 4.067526 2.643148 4.901632 3.462070 4.622042 2.968780 3.173648 5.038229 6.305774 4.273672 6.385666 6.924676 4.412583 4.864121 3.149461 1.744528 0.000000 2.514591 6.894698 5.133605 2.768247 2.168275 3.785323 2.180648 1.095074 3.479313 3.443185 3.931743 5.015347 4.015389 2.747648 4.670068 6.112259 4.133492 4.923969 5.317504 6.247797 5.515659 3.586656 2.411404 0.000000 6.169242 5.963235 4.786757 2.742903 2.187873 3.166582 3.925729 3.427231 3.454124 1.096497 2.161070 4.178178 3.383840 5.352664 4.673558 5.095506 6.200819 5.900044 4.474135 5.229622 4.805385 2.692147 3.798308 4.341697 0.000000 5.868251 8.441773 7.124377 4.723650 3.463767 5.310017 3.462745 3.933080 2.184913 2.164874 1.096346 6.518959 5.096120 4.631409 2.744643 7.342115 4.932250 4.135108 6.121083 7.179670 7.239670 4.868963 5.585616 5.028071 2.494243 0.000000 5.294796 5.838862 5.121548 2.734458 2.500425 2.167896 3.833616 3.064416 4.112368 2.882332 3.672309 3.433189 1.094285 4.919967 5.333926 3.901927 5.962188 6.128902 2.168506 3.434572 4.711731 3.654945 3.350465 3.491421 3.178870 4.403148 0.000000 5.311110 10.599316 9.080074 6.447807 4.953836 7.185855 3.479629 4.678614 2.186369 4.135255 2.748098 8.541745 6.805219 3.897753 1.095766 9.380639 3.452017 2.167580 7.837327 9.079147 9.302362 6.785280 7.045644 5.625773 4.841057 2.520667 5.862884 0.000000 9.442383 2.279397 3.926520 4.770247 6.015980 3.457795 8.279847 7.032636 8.627488 6.474658 7.774518 2.168096 3.900285 9.420795 9.990630 1.092784 10.654022 10.904679 3.429198 2.176160 2.671394 4.872063 5.056651 7.053470 5.981259 8.303566 4.994558 10.410863 0.000000 2.632402 11.597153 9.804547 7.217775 5.910393 8.141716 3.465867 4.670403 3.951843 6.191303 5.385952 9.536061 7.834039 2.155862 3.452614 10.471004 1.093503 2.208330 8.946538 10.217952 10.202774 7.877286 7.165490 4.815916 7.271233 6.013192 6.848388 4.363765 11.513392 0.000000 4.589117 12.115798 10.425025 7.723135 6.223071 8.572591 3.959425 5.391716 3.455965 5.902475 4.679466 9.997243 8.156940 3.408684 2.167714 10.876097 2.182726 1.094727 9.214878 10.536025 10.745387 8.228070 8.018284 5.999743 6.831218 4.847090 7.119476 2.504100 11.940824 2.532670 0.000000 7.471374 6.061581 6.281447 4.728956 4.917531 3.457450 6.232604 5.526191 6.387321 5.096709 5.834330 3.924783 2.172845 7.190599 7.441964 3.428372 8.124029 8.228276 1.095836 2.181115 5.411420 5.497038 5.272963 5.798792 5.025591 6.302422 2.489425 7.815638 4.342371 8.935532 9.118397 0.000000 9.323623 4.722015 5.848725 5.499207 6.280912 3.965785 8.136964 7.138051 8.364602 6.561535 7.605382 3.454492 3.443358 9.192191 9.567035 2.173763 10.273960 10.436692 2.184616 1.094915 4.672933 5.969462 5.937547 7.266945 6.188574 8.050059 4.341956 9.926403 2.513240 11.104513 11.387802 2.522376 0.000000 9.812787 0.994701 2.347480 4.921173 6.402274 4.493421 8.776433 7.415490 9.228724 6.999193 8.389210 3.257602 5.691416 9.902520 10.651169 3.696299 11.208261 11.542116 5.949709 5.101659 1.959851 4.443770 4.912409 7.319837 6.500550 8.974574 6.636128 11.122240 3.237981 12.048631 12.613751 7.024196 5.707817 0.000000 0.6898885 0.1371633 0.1319560 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= 226 226 226 226 226 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 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= 11628 NPrTT= 60511 LenC2= 9902 LenP2D= 32050. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 4.44D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 226 226 226 226 226 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -942.502666482628 -942.535897526904 -0.033231044276 -942.736853435376 -0.200955908472 -942.685258689142 0.051594746234 -942.825979959266 -0.140721270124 -942.833081079394 -0.007101120128 -942.834035705582 -0.000954626189 -942.834303964235 -0.000268258652 -942.834317884337 -0.000013920102 -942.834352315218 -0.000034430882 -942.834352223492 0.000000091726 -942.834352692842 -0.000000469350 -942.834352801238 -0.000000108396 -942.834352823742 -0.000000022505 -942.834352827259 -0.000000003517 -942.834352827283 -0.000000000024 -942.834352827308 -0.000000000025 -942.834352827323 -0.000000000015 -942.834352827 18 9.392435728462e+02 -5.204000186236e+03 1.820746566553e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 939524096 MDV= 548272998 LenX= 548272998 LenY= 548216861 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.13506751e-01 -9.03294247e-01 1.20183887e-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 9 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014771396 0.051727865 0.026694458 0.031595314 -0.001628540 0.003560583 -0.049321157 0.031837168 -0.039448985 -0.005548010 0.014196788 -0.016576399 0.009855384 -0.001299331 -0.006775216 -0.002088341 0.000074856 -0.002406785 -0.003392248 0.009565385 0.007671276 -0.011680817 0.005858385 0.008526933 -0.004786824 -0.014464119 -0.006916219 0.012091141 0.005246028 -0.001065720 -0.014105210 -0.006925521 0.001719458 0.002276319 0.000102479 0.000224227 -0.009278368 -0.000497164 0.000347018 0.000602062 -0.035304964 -0.022723559 0.011000906 -0.008191207 -0.010028077 0.013624933 0.002974892 -0.002955872 -0.011400014 -0.008670102 -0.000810792 -0.013662608 0.004315762 0.008462814 0.000603501 -0.007749357 0.009603117 0.005727057 -0.005096251 0.006064186 0.033788232 -0.019437743 0.024398557 -0.001029577 -0.001336405 0.009898088 -0.001511502 -0.005554322 -0.000105157 0.000728311 0.002877417 0.001265828 0.002590552 -0.001703361 -0.002439208 -0.001218989 -0.003784436 -0.002084352 -0.001386365 0.000195117 -0.000646446 -0.001145968 -0.003961622 -0.002039823 -0.002046449 0.000122281 -0.000207589 0.000214068 0.004120299 0.002564740 -0.002873965 -0.002114723 -0.000113071 -0.000899071 -0.001961569 0.002418933 0.003519958 -0.001787404 0.002191607 -0.005613650 -0.001746582 0.001731444 0.051727865 0.012871784 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -942.848706314371 -942.848730660309 -0.000024345938 -942.848730391375 0.000000268934 -942.848730847534 -0.000000456159 -942.848730881358 -0.000000033824 -942.848730888610 -0.000000007252 -942.848730888967 -0.000000000357 -942.848730889064 -0.000000000097 -942.848730889077 -0.000000000014 -942.848730889 9 9.381938479315e+02 -5.161213785992e+03 1.799983612151e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 939524096 MDV= 548272998 LenX= 548272998 LenY= 548216861 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.274503 -18.810679 -18.767984 -10.041454 -9.990544 -9.938461 -9.935576 -9.930018 -9.928878 -9.923527 -9.922575 -9.920291 -9.920206 -9.919322 -9.917608 -9.915712 -9.914604 -9.913624 -9.913383 -9.912117 -9.906915 -1.101907 -1.017266 -0.935073 -0.808297 -0.796484 -0.763450 -0.722078 -0.708853 -0.705713 -0.684001 -0.664371 -0.631766 -0.600863 -0.577143 -0.567442 -0.547746 -0.544420 -0.525785 -0.482606 -0.480509 -0.466807 -0.456656 -0.439296 -0.430188 -0.420358 -0.415362 -0.407050 -0.402878 -0.396275 -0.394885 -0.394298 -0.390628 -0.379839 -0.364413 -0.353143 -0.345316 -0.344217 -0.341510 -0.331028 -0.325533 -0.323121 -0.313056 -0.304321 -0.299770 -0.292214 -0.277098 -0.257302 -0.242635 -0.236628 -0.234867 -0.224215 -0.200060 -0.094446 -0.076522 -0.054091 -0.046860 -0.013831 -0.002639 0.035885 0.038900 0.046860 0.089505 0.097779 0.099221 0.105320 0.117845 0.125821 0.126936 0.129506 0.132584 0.135363 0.141344 0.150274 0.156608 0.158475 0.163889 0.166552 0.177746 0.195853 0.202048 0.206786 0.225593 0.226886 0.235078 0.236690 0.242670 0.252187 0.253427 0.257152 0.261700 0.268362 0.276062 0.281911 0.293714 0.298017 0.301776 0.313025 0.326686 0.328330 0.333908 0.335399 0.342346 0.345078 0.352464 0.353647 0.358674 0.365174 0.366816 0.373919 0.381281 0.384060 0.387180 0.389562 0.399212 0.401843 0.405176 0.406219 0.408983 0.420709 0.422762 0.426753 0.430477 0.434309 0.457254 0.462323 0.470514 0.490722 0.500974 0.507435 0.514962 0.522727 0.527002 0.540268 0.553595 0.562940 0.571559 0.582074 0.602658 0.609037 0.619839 0.625657 0.630729 0.639478 0.658311 0.668082 0.685778 0.696801 0.714608 0.723873 0.730865 0.753327 0.762435 0.785327 0.790764 0.806544 0.820565 0.829056 0.882657 0.905155 0.910615 0.914533 0.921693 0.924958 0.954413 0.967005 0.971983 0.980891 0.991530 0.998010 1.005997 1.017629 1.033162 1.046055 1.070566 1.087140 1.115548 1.124524 1.144772 1.161107 1.178144 1.186630 1.192051 1.233212 1.245599 1.281398 1.344531 1.378362 1.414209 1.439323 1.463822 1.485367 1.610420 1.731659 1.925949 22.247541 22.336626 22.472251 22.484727 22.534331 22.567217 22.571074 22.580901 22.584627 22.651605 22.668105 22.675631 22.689617 22.707891 22.740234 22.755310 22.772707 22.789707 41.464116 41.547504 52.989218 37.167963 29.116213 29.116889 15.956504 15.955910 15.955539 15.953789 15.952667 15.953715 15.954859 15.955529 15.955833 15.954211 15.954403 15.955464 15.954011 15.954505 15.953903 15.954273 15.953469 15.955065 3.671363 2.497704 2.849417 1.515612 1.504724 1.523374 1.552760 1.670194 1.656245 1.666635 1.701497 1.623076 1.704333 1.538504 1.504008 1.668838 1.587103 1.646522 1.573230 1.521867 1.440077 1.374289 1.508922 1.820206 1.429859 2.007870 1.402278 1.403579 1.525475 1.447783 1.866742 1.315393 1.417017 1.346770 1.420941 1.829641 1.517875 1.717154 2.188676 1.325456 1.425030 1.723792 1.472124 1.864905 1.195551 2.384740 1.402935 1.310839 1.466680 1.898669 1.471325 1.412612 1.787235 1.518045 1.448771 1.429004 1.561089 1.889270 1.637765 1.601574 2.597141 1.499677 1.344103 1.374247 1.278016 1.451543 1.424072 1.478506 1.463697 1.327772 1.254074 1.782264 1.334688 1.421396 1.569298 1.357059 1.359886 1.510917 1.516197 1.386844 1.308547 1.366672 1.278531 1.274057 1.269200 1.495053 1.339009 1.317121 1.278754 1.554759 1.526090 1.631578 1.374751 1.383914 1.505223 1.478088 1.782656 1.882845 1.756664 1.561661 1.813595 1.490286 1.879200 1.968871 1.723720 1.667881 1.816469 1.606337 1.782674 1.680908 1.656159 1.697473 1.780359 1.968255 2.004507 1.929309 1.868422 2.007973 2.096774 1.993183 2.070468 1.611264 2.062055 2.067566 2.144686 2.041098 1.790590 2.177333 2.154697 2.086485 2.190992 2.511143 1.917031 1.895520 1.648218 2.130463 2.204103 2.375467 2.375974 3.017886 3.024693 2.339597 2.724859 2.570338 2.590154 2.773440 2.494691 2.366519 2.369476 2.412671 2.464824 1.929681 2.470371 2.568117 2.391231 2.533870 2.865386 2.722462 2.923429 3.231933 2.998119 3.005594 2.898445 2.947094 2.999620 2.963647 2.962084 2.936046 2.946418 2.999917 2.927028 3.052531 2.797457 2.917289 2.967999 2.920497 2.853365 2.669630 2.795090 2.774128 3.025283 2.958906 2.902427 2.719992 2.870494 2.778711 2.858956 2.842604 2.899349 2.916309 2.985867 4.795548 5.210941 6.426331 57.410678 57.408257 57.406004 57.404216 57.402649 57.403547 57.408218 57.409973 57.402990 57.401004 57.398223 57.406660 57.401693 57.389644 57.399473 57.388354 57.382045 57.380193 105.852631 105.840936 135.435034 9.381938479316D+02 PT3695.400S 2018-02-15T19:37:51.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 F O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.170042 -0.450882 -0.233552 -0.674119 0.502253 0.334583 0.110065 -0.583593 0.433604 -0.382258 -0.434602 0.045075 -0.359647 0.200541 -0.445223 -0.314182 -0.425247 -0.199172 -0.243670 -0.237241 0.117377 0.255635 0.249604 0.274230 0.250961 0.243092 0.262433 0.243004 0.283448 0.256762 0.233230 0.235406 0.238845 0.383278 0.00000 -9.93846 -9.93558 -9.93002 -9.92888 -9.92353 -9.92257 -9.92029 -9.92021 -9.91932 -9.91761 -9.91571 -9.91460 -9.91362 -9.91338 -9.91212 -9.90691 -1.10191 -1.01727 -0.93507 -0.80830 -0.79648 -0.76345 -0.72208 -0.70885 -0.70571 -0.68400 -0.66437 -0.63177 -0.60086 -0.57714 -0.56744 -0.54775 -0.54442 -0.52578 -0.48261 -0.48051 -0.46681 -0.45666 -0.43930 -0.43019 -0.42036 -0.41536 -0.40705 -0.40288 -0.39627 -0.39489 -0.39430 -0.39063 -0.37984 -0.36441 -0.35314 -0.34532 -0.34422 -0.34151 -0.33103 -0.32553 -0.32312 -0.31306 -0.30432 -0.29977 -0.29221 -0.27710 -0.25730 -0.24264 -0.23663 -0.23487 -0.22422 -0.20006 -0.09445 -0.07652 -0.05409 -0.04686 -0.01383 -0.00264 0.03589 0.03890 0.04686 0.08950 0.09778 0.09922 0.10532 0.11785 0.12582 0.12694 0.12951 0.13258 0.13536 0.14134 0.15027 0.15661 0.15847 0.16389 0.16655 0.17775 0.19585 0.20205 0.20679 0.22559 0.22689 0.23508 0.23669 0.24267 0.25219 0.25343 0.25715 0.26170 0.26836 0.27606 0.28191 0.29371 0.29802 0.30178 0.31303 0.32669 0.32833 0.33391 0.33540 0.34235 0.34508 0.35246 0.35365 0.35867 0.36517 0.36682 0.37392 0.38128 0.38406 0.38718 0.38956 0.39921 0.40184 0.40518 0.40622 0.40898 0.42071 0.42276 0.42675 0.43048 0.43431 0.45725 0.46232 0.47051 0.49072 0.50097 0.50743 0.51496 0.52273 0.52700 0.54027 0.55359 0.56294 0.57156 0.58207 0.60266 0.60904 0.61984 0.62566 0.63073 0.63948 0.65831 0.66808 0.68578 0.69680 0.71461 0.72387 0.73087 0.75333 0.76244 0.78533 0.79076 0.80654 0.82056 0.82906 0.88266 0.90515 0.91061 0.91453 0.92169 0.92496 0.95441 0.96701 0.97198 0.98089 0.99153 0.99801 1.00600 1.01763 1.03316 1.04606 1.07057 1.08714 1.11555 1.12452 1.14477 1.16111 1.17814 1.18663 1.19205 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 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 1.13098 0.86133 1.02509 0.91750 1.41220 1.16289 1.34159 0.49748 0.38178 0.47477 1.13236 0.85938 0.95220 0.89384 1.07717 1.19510 1.17239 0.31791 0.43203 0.41204 1.13253 0.85915 0.97367 0.86817 1.20871 1.06644 1.10088 0.37048 0.32809 0.34910 1.17419 0.81409 0.71858 0.73271 0.85382 0.91492 0.93642 0.07462 0.19811 0.22987 1.17440 0.81390 0.75269 0.42379 0.89753 0.87453 0.80632 -0.12362 -0.15637 0.05391 1.17446 0.81381 0.75814 0.43174 0.90088 0.81615 0.83583 -0.14577 0.07543 0.01177 1.17430 0.81381 0.75102 0.44833 0.90828 0.88856 0.83065 -0.00241 -0.08651 0.12315 1.17435 0.81393 0.74707 0.58789 0.89322 0.90885 0.82070 0.15863 0.24359 0.23141 1.17436 0.81383 0.75569 0.45411 0.91224 0.87412 0.81852 -0.07808 -0.22526 0.06106 1.17438 0.81398 0.75050 0.55934 0.91974 0.87980 0.81304 0.13374 0.10170 0.22645 1.17437 0.81398 0.75074 0.56520 0.90548 0.89866 0.81032 0.11432 0.20140 0.20044 1.17431 0.81390 0.74750 0.49058 0.92445 0.84372 0.84902 -0.12095 0.11243 0.09819 1.17437 0.81399 0.75249 0.56483 0.94996 0.82637 0.84301 0.16472 0.15281 0.11523 1.17451 0.81379 0.77797 0.34272 0.95770 0.70621 0.82474 0.01350 0.07022 0.14211 1.17436 0.81404 0.75092 0.55021 0.89523 0.90068 0.82241 0.10127 0.20558 0.22648 1.17441 0.81398 0.75637 0.56353 0.95186 0.81235 0.83844 0.17706 0.13336 0.09109 1.17433 0.81412 0.74867 0.55499 0.90709 0.88995 0.83792 0.13268 0.11827 0.22362 1.17441 0.81415 0.75431 0.52484 0.92673 0.87169 0.80708 0.13548 0.04607 0.14996 1.17444 0.81409 0.75919 0.53213 0.91975 0.82307 0.85239 -0.02777 0.20456 0.18716 1.17440 0.81414 0.75348 0.53938 0.92738 0.83163 0.85325 0.05395 0.16272 0.12621 1.17465 0.81376 0.80423 0.26638 0.78191 0.82297 0.82971 0.08020 0.15870 0.16451 0.50379 0.24172 0.50721 0.24160 0.51303 0.21455 0.51535 0.23922 0.51532 0.24444 0.51402 0.22669 0.51523 0.24293 0.51169 0.20650 0.50958 0.23475 0.51514 0.25239 0.51536 0.25105 0.51519 0.24879 0.47224 0.14422 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 F O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.205612 -0.444429 -0.257230 -0.647326 0.482926 0.327562 0.150835 -0.579642 0.439410 -0.372664 -0.434912 0.066848 -0.357761 0.176535 -0.441190 -0.312438 -0.401644 -0.204727 -0.239007 -0.236546 0.102984 0.254492 0.251193 0.272413 0.245437 0.240236 0.259293 0.241849 0.281814 0.255664 0.232478 0.233589 0.236028 0.383543 0.00000 2.86380419e-01 -1.13132659e+00 8.02969670e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7279 -2.8755 0.2041 2.9733 -100.5319 -118.4322 -120.0370 7.8426 -0.7156 -1.1327 12.4685 -5.4318 -7.0366 7.8426 -0.7156 -1.1327 -0.0398 11.0022 -3.5761 9.0241 -9.0802 1.0051 30.9417 -4.3253 -4.8868 -25.3455 -7385.9555 -1153.5783 -1031.6265 -24.8283 129.9331 -236.2259 139.5410 382.3496 100.3638 -1483.9519 -1461.5014 -352.7875 -104.0876 178.0195 -92.9539 0 -942.8487309 7.167E-9 1.872E-5 9.2700031,-4.0384342,-5.2315689,5.8307931,-0.5319969,-0.8421218 C01 [X(C18H13F1O2)] 0.2863804 -1.1313266 0.080297 @ 0.000006684 0.000045979 0.000023076 -0.000022789 0.000029366 -0.000010577 0.000048590 -0.000042989 0.000025880 0.000003548 -0.000049014 0.000032189 -0.000001247 0.000014214 0.000010385 -0.000013523 -0.000006320 0.000009714 0.000015642 0.000043316 0.000017005 0.000003687 -0.000003107 -0.000013025 -0.000009517 -0.000008611 -0.000000862 0.000000085 -0.000013654 -0.000004016 0.000005739 -0.000005010 -0.000006279 0.000002794 0.000026244 -0.000020349 -0.000006988 0.000001328 -0.000002142 -0.000014690 -0.000087481 -0.000043213 -0.000002702 0.000006679 0.000004407 0.000007443 -0.000026493 0.000015166 -0.000005435 0.000029124 0.000018183 -0.000004732 -0.000018933 -0.000008610 -0.000010941 0.000001717 0.000001303 0.000012060 0.000009034 -0.000007600 -0.000032160 0.000043427 -0.000036867 -0.000001735 0.000019125 -0.000008213 0.000003466 0.000011561 -0.000008798 -0.000001729 -0.000002036 0.000000203 0.000002782 0.000004185 0.000001428 0.000000207 -0.000000119 0.000000551 0.000001148 0.000000683 0.000003167 0.000003353 -0.000002750 -0.000003076 -0.000005721 0.000000961 0.000006785 0.000005016 -0.000002414 -0.000004100 0.000002048 -0.000005471 -0.000004611 0.000003335 -0.000001788 0.000000642 -0.000003651 -0.000001356 0.000003738 0.000009931 -0.000009395 0.000008517 267.18980319999986 AuxInfo=1/0/N:19,20,18,13,15,16,17,10,11,4,8,5,9,6,12,7,14,21,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1/rA:34FOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;;s5s7;s7;s5;s9s10;s6;s6;s1s7;s9;s12;s14;s15s17;s13;s16s19;s2s3s12;s4;s4;s8;s10;s11;s13;s15;s16;s17;s18;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000252710 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C18H13FO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 267.18980319999986 0 1 AuxInfo=1/0/N:19,20,18,13,15,16,17,10,11,4,8,5,9,6,12,7,14,21,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1/rA:34FOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;;s5s7;s7;s5;s9s10;s6;s6;s1s7;s9;s12;s14;s15s17;s13;s16s19;s2s3s12;s4;s4;s8;s10;s11;s13;s15;s16;s17;s18;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32076.inp" -scrdir="/scratch/" chk=000252710-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 000252710 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 19 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000163 0.000042 0.033285 0.010823 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.333590e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1480.1876031930 236 556 236 73 73 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 0 267.18980319999986 AuxInfo=1/0/N:19,20,18,13,15,16,17,10,11,4,8,5,9,6,12,7,14,21,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1/rA:34FOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;;s5s7;s7;s5;s9s10;s6;s6;s1s7;s9;s12;s14;s15s17;s13;s16s19;s2s3s12;s4;s4;s8;s10;s11;s13;s15;s16;s17;s18;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.399740 0.000000 7.605684 2.310679 0.000000 5.231324 4.434500 2.838317 0.000000 4.261227 5.899236 4.293382 1.520263 0.000000 6.180481 3.753804 3.016549 1.533942 2.580518 0.000000 2.428499 8.294267 6.576904 3.868181 2.464751 4.835918 0.000000 2.862522 6.945707 5.221183 2.547734 1.398841 3.599443 1.432335 0.000000 3.736035 8.717185 7.110898 4.399836 2.880244 5.252876 1.448739 2.496003 0.000000 5.098842 6.469224 5.058603 2.559469 1.438651 3.272765 2.829299 2.441556 2.461158 0.000000 4.897882 7.860966 6.414854 3.849080 2.469734 4.567015 2.469641 2.836757 1.434772 1.393737 0.000000 7.469297 2.410228 2.466041 2.604641 3.912092 1.436059 6.237219 4.950436 6.646041 4.518810 5.865461 0.000000 6.093215 4.845025 4.422848 2.556302 2.919578 1.418088 4.712417 3.725246 5.022961 3.374948 4.415160 2.440446 0.000000 1.413358 9.445329 7.672744 5.062597 3.786971 6.021267 1.427979 2.515016 2.450420 4.256175 3.755240 7.405315 5.835562 0.000000 4.215344 10.138690 8.530404 5.833776 4.314076 6.652344 2.491939 3.801219 1.434190 3.784656 2.515690 8.050518 6.308978 2.801987 0.000000 8.462586 2.706783 3.692931 3.902841 5.045540 2.479106 7.251919 6.042540 7.593378 5.511411 6.780539 1.423813 2.807692 8.393598 8.944742 0.000000 2.410155 10.740186 8.974643 6.325227 4.949775 7.249899 2.485034 3.799763 2.858438 5.129188 4.292747 8.660359 6.952420 1.388286 2.456657 9.605840 0.000000 3.713245 11.046818 9.349935 6.642936 5.151264 7.513982 2.864783 4.297038 2.461155 4.922187 3.786405 8.937682 7.148423 2.421248 1.397360 9.845181 1.430740 0.000000 7.271959 4.997711 5.201837 3.868818 4.321847 2.473517 5.990533 5.085301 6.225139 4.624713 5.578757 2.829036 1.411044 7.045303 7.419425 2.431641 8.098702 8.256387 0.000000 8.385711 4.110679 4.913150 4.404329 5.220164 2.870871 7.157836 6.108360 7.423979 5.565773 6.669466 2.463317 2.447850 8.247564 8.678780 1.406139 9.368314 9.554149 1.413376 0.000000 8.027559 1.409991 1.258435 3.038532 4.522746 2.551254 6.902381 5.548230 7.367387 5.190448 6.581901 1.487736 3.822390 8.049723 8.796076 2.499746 9.345384 9.671056 4.315675 3.803637 0.000000 5.986691 4.107903 2.300674 1.104993 2.160579 2.160949 4.508486 3.295008 4.863180 2.802198 4.129185 2.781689 3.367192 5.747676 6.271193 4.160548 6.956730 7.171172 4.570201 4.893319 2.758948 0.000000 4.909782 4.532597 2.741798 1.107125 2.163889 2.155095 4.067526 2.643149 4.901633 3.462070 4.622043 2.968780 3.173649 5.038231 6.305774 4.273672 6.385666 6.924676 4.412584 4.864121 3.149461 1.744528 0.000000 2.514592 6.894698 5.133605 2.768247 2.168275 3.785323 2.180648 1.095074 3.479314 3.443185 3.931743 5.015347 4.015389 2.747648 4.670068 6.112258 4.133491 4.923968 5.317503 6.247797 5.515658 3.586656 2.411404 0.000000 6.169243 5.963235 4.786757 2.742903 2.187874 3.166582 3.925729 3.427232 3.454125 1.096497 2.161070 4.178178 3.383840 5.352664 4.673558 5.095506 6.200819 5.900044 4.474135 5.229622 4.805385 2.692147 3.798309 4.341698 0.000000 5.868251 8.441774 7.124378 4.723651 3.463767 5.310018 3.462746 3.933081 2.184913 2.164874 1.096347 6.518960 5.096120 4.631409 2.744643 7.342116 4.932250 4.135108 6.121084 7.179670 7.239670 4.868964 5.585617 5.028072 2.494243 0.000000 5.294796 5.838861 5.121548 2.734459 2.500425 2.167895 3.833616 3.064416 4.112369 2.882333 3.672309 3.433189 1.094285 4.919967 5.333926 3.901927 5.962188 6.128902 2.168506 3.434572 4.711730 3.654945 3.350465 3.491420 3.178870 4.403149 0.000000 5.311110 10.599317 9.080075 6.447807 4.953836 7.185855 3.479629 4.678615 2.186369 4.135256 2.748098 8.541746 6.805219 3.897752 1.095767 9.380639 3.452017 2.167580 7.837328 9.079147 9.302363 6.785280 7.045644 5.625774 4.841057 2.520667 5.862885 0.000000 9.442382 2.279397 3.926520 4.770247 6.015980 3.457795 8.279846 7.032635 8.627488 6.474658 7.774518 2.168096 3.900284 9.420795 9.990630 1.092783 10.654022 10.904678 3.429197 2.176160 2.671394 4.872064 5.056650 7.053469 5.981259 8.303566 4.994557 10.410863 0.000000 2.632401 11.597153 9.804546 7.217774 5.910392 8.141716 3.465867 4.670403 3.951842 6.191304 5.385951 9.536061 7.834039 2.155861 3.452613 10.471003 1.093503 2.208330 8.946538 10.217952 10.202773 7.877286 7.165490 4.815916 7.271233 6.013192 6.848388 4.363765 11.513391 0.000000 4.589116 12.115798 10.425025 7.723135 6.223071 8.572591 3.959426 5.391716 3.455965 5.902475 4.679465 9.997243 8.156940 3.408683 2.167713 10.876097 2.182726 1.094727 9.214878 10.536025 10.745387 8.228069 8.018285 5.999743 6.831218 4.847090 7.119476 2.504100 11.940824 2.532670 0.000000 7.471373 6.061580 6.281447 4.728956 4.917531 3.457449 6.232604 5.526191 6.387321 5.096709 5.834330 3.924783 2.172845 7.190599 7.441964 3.428372 8.124029 8.228275 1.095836 2.181114 5.411419 5.497038 5.272963 5.798791 5.025591 6.302422 2.489424 7.815638 4.342371 8.935531 9.118396 0.000000 9.323623 4.722014 5.848724 5.499207 6.280912 3.965785 8.136964 7.138051 8.364602 6.561534 7.605382 3.454492 3.443358 9.192191 9.567035 2.173763 10.273960 10.436692 2.184616 1.094915 4.672933 5.969462 5.937547 7.266944 6.188573 8.050060 4.341956 9.926403 2.513239 11.104513 11.387802 2.522376 0.000000 9.812787 0.994701 2.347481 4.921174 6.402275 4.493422 8.776433 7.415491 9.228725 6.999193 8.389210 3.257602 5.691417 9.902521 10.651169 3.696299 11.208261 11.542116 5.949709 5.101660 1.959852 4.443770 4.912409 7.319838 6.500550 8.974574 6.636129 11.122241 3.237981 12.048631 12.613752 7.024196 5.707816 0.000000 C18H13FO2 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 0 267.18980319999986 AuxInfo=1/0/N:19,20,18,13,15,16,17,10,11,4,8,5,9,6,12,7,14,21,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1/rA:34FOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;;s5s7;s7;s5;s9s10;s6;s6;s1s7;s9;s12;s14;s15s17;s13;s16s19;s2s3s12;s4;s4;s8;s10;s11;s13;s15;s16;s17;s18;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6898885 0.1371633 0.1319560 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= 11628 NPrTT= 60511 LenC2= 9902 LenP2D= 32050. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 4.44D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 226 226 226 226 226 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -942.532589788249 -942.523811609073 0.008778179177 -942.726898691204 -0.203087082132 -942.653602821485 0.073295869719 -942.834882126234 -0.181279304749 -942.846573428625 -0.011691302392 -942.848259565485 -0.001686136859 -942.848644354748 -0.000384789263 -942.848670008677 -0.000025653929 -942.848717713632 -0.000047704954 -942.848717190947 0.000000522685 -942.848718217350 -0.000001026403 -942.848718313219 -0.000000095869 -942.848718355824 -0.000000042605 -942.848718365156 -0.000000009332 -942.848718365294 -0.000000000137 -942.848718365334 -0.000000000040 -942.848718365325 0.000000000009 -942.848718365 18 9.381939005856e+02 -5.161213763237e+03 1.799983541093e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907395. IVT= 188926 IEndB= 188926 NGot= 939524096 MDV= 548272610 LenX= 548272610 LenY= 548216473 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= 27966 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= 939523516 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397728690. 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= 27966 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= 1.19D-14 1.00D-09 XBig12= 7.20D+02 1.46D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.19D-14 1.00D-09 XBig12= 1.55D+02 2.68D+00. 102 vectors produced by pass 2 Test12= 1.19D-14 1.00D-09 XBig12= 9.72D-01 6.60D-02. 102 vectors produced by pass 3 Test12= 1.19D-14 1.00D-09 XBig12= 6.82D-04 3.08D-03. 84 vectors produced by pass 4 Test12= 1.19D-14 1.00D-09 XBig12= 1.48D-07 2.65D-05. 16 vectors produced by pass 5 Test12= 1.19D-14 1.00D-09 XBig12= 1.67D-11 4.53D-07. 3 vectors produced by pass 6 Test12= 1.19D-14 1.00D-09 XBig12= 2.66D-15 5.86D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 511 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 313.137 -10.280 169.000 10.957 4.384 141.621 572.180 -26.113 353.562 37.237 25.750 293.354 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2776.300S 2018-02-15T19:49:32.000+01:00 -24.27450 -18.81068 -18.76798 -10.04145 -9.99055 -9.93846 -9.93558 -9.93002 -9.92888 -9.92353 -9.92257 -9.92029 -9.92021 -9.91932 -9.91761 -9.91572 -9.91460 -9.91362 -9.91339 -9.91212 -9.90691 -1.10191 -1.01726 -0.93507 -0.80830 -0.79648 -0.76345 -0.72208 -0.70886 -0.70572 -0.68400 -0.66437 -0.63177 -0.60086 -0.57715 -0.56744 -0.54775 -0.54442 -0.52578 -0.48261 -0.48051 -0.46681 -0.45666 -0.43930 -0.43019 -0.42036 -0.41536 -0.40705 -0.40288 -0.39627 -0.39488 -0.39430 -0.39063 -0.37984 -0.36441 -0.35314 -0.34531 -0.34422 -0.34151 -0.33103 -0.32553 -0.32312 -0.31306 -0.30432 -0.29977 -0.29222 -0.27709 -0.25730 -0.24264 -0.23663 -0.23486 -0.22422 -0.20006 -0.09445 -0.07653 -0.05409 -0.04686 -0.01383 -0.00264 0.03588 0.03890 0.04686 0.08951 0.09777 0.09922 0.10532 0.11784 0.12582 0.12694 0.12951 0.13258 0.13536 0.14134 0.15027 0.15660 0.15848 0.16388 0.16656 0.17775 0.19585 0.20204 0.20677 0.22560 0.22687 0.23507 0.23669 0.24267 0.25219 0.25343 0.25716 0.26169 0.26836 0.27605 0.28190 0.29373 0.29805 0.30179 0.31301 0.32667 0.32833 0.33390 0.33539 0.34234 0.34507 0.35246 0.35364 0.35867 0.36517 0.36682 0.37389 0.38130 0.38408 0.38718 0.38957 0.39922 0.40183 0.40515 0.40621 0.40898 0.42070 0.42276 0.42674 0.43052 0.43431 0.45724 0.46232 0.47052 0.49072 0.50096 0.50743 0.51497 0.52268 0.52700 0.54024 0.55357 0.56292 0.57158 0.58209 0.60268 0.60907 0.61984 0.62566 0.63073 0.63948 0.65832 0.66809 0.68577 0.69681 0.71465 0.72390 0.73087 0.75333 0.76241 0.78533 0.79076 0.80654 0.82054 0.82907 0.88263 0.90516 0.91062 0.91453 0.92170 0.92495 0.95441 0.96701 0.97196 0.98089 0.99149 0.99799 1.00597 1.01760 1.03317 1.04605 1.07054 1.08714 1.11558 1.12452 1.14477 1.16111 1.17813 1.18665 1.19205 1.23320 1.24558 1.28138 1.34453 1.37832 1.41422 1.43930 1.46382 1.48538 1.61041 1.73168 1.92594 22.24754 22.33663 22.47225 22.48473 22.53433 22.56722 22.57107 22.58090 22.58463 22.65160 22.66811 22.67563 22.68962 22.70789 22.74023 22.75531 22.77271 22.78970 41.46412 41.54751 52.98922 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 F O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.205607 -0.444410 -0.257235 -0.647430 0.483076 0.327550 0.150738 -0.579677 0.439372 -0.372727 -0.434880 0.066695 -0.357726 0.176616 -0.441227 -0.312226 -0.401680 -0.204687 -0.239038 -0.236566 0.103054 0.254481 0.251215 0.272427 0.245458 0.240247 0.259231 0.241860 0.281766 0.255672 0.232452 0.233613 0.236045 0.383548 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 F O O C C C C C C C C C C C C C C C C C C -0.205607 -0.060862 -0.257235 -0.141734 0.483076 0.327550 0.150738 -0.307251 0.439372 -0.127269 -0.194633 0.066695 -0.098495 0.176616 -0.199367 -0.030460 -0.146008 0.027765 -0.005425 -0.000521 0.103054 0.00000 1.73994132e-01 1.06737943e+00 4.45976388e-01 3.13137014e+02 -1.02800365e+01 1.69000261e+02 1.09569772e+01 4.38433088e+00 1.41621392e+02 -6.0764 -3.2693 -0.0002 0.0003 0.0005 7.4477 14.5284 22.1408 43.0759 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 13.6527 21.7344 43.0703 50.1656 113.1609 125.4616 148.1162 168.3089 190.3124 222.7712 226.8822 277.7813 312.3351 322.0084 378.0395 415.6711 417.7522 441.8994 466.1969 482.5971 494.8303 507.0852 521.2911 551.9541 564.4428 585.3710 588.1626 608.3865 660.4109 685.8288 702.1621 721.7337 728.7590 750.9131 753.0864 795.0313 799.8651 806.5792 846.0306 851.9113 877.4783 893.1285 904.5297 917.2753 947.9695 966.7304 981.5450 982.3952 994.8095 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2.4459 3.8813 6.5033 7.6459 6.1182 6.2389 7.8535 7.3804 1.0636 1.0956 1.0867 1.0862 1.0875 1.0965 1.0928 1.0911 1.0939 1.0967 1.0971 1.0965 1.0641 0.0006 0.0018 0.0073 0.0120 0.0345 0.0473 0.1054 0.0772 0.1203 0.0919 0.1478 0.2804 0.2987 0.1968 0.6191 0.3249 0.3187 0.6322 0.4767 0.6002 0.5682 1.0218 1.1422 1.1654 0.6570 0.8653 0.2519 1.1615 1.1178 1.1045 1.8338 1.3429 0.6976 0.6182 0.8066 0.7525 1.1045 1.1406 0.8101 1.1648 0.7826 0.6908 1.1396 0.7783 1.1605 0.7311 0.7966 0.7916 3.1401 0.8013 1.9340 1.5620 1.3909 1.5905 1.2254 1.2650 0.9118 0.8908 1.7352 0.9638 1.7292 1.4717 2.3065 1.5795 1.6948 1.9243 1.9545 2.2560 7.7329 4.3511 2.2122 3.1761 3.2559 2.0173 4.5172 3.1497 5.2260 9.4976 11.2344 9.3219 9.5300 12.3307 11.8026 5.6175 5.9772 6.2367 6.2800 6.2917 6.3866 6.3872 6.3812 6.4240 6.4655 6.5334 6.5469 7.8102 0.3273 0.0911 0.6968 0.8142 0.4914 0.5555 0.8627 1.2726 1.5404 6.3319 0.1216 1.6449 1.0355 0.0974 5.4625 4.9987 10.2045 13.7118 2.8698 0.4114 3.8973 2.9695 0.2820 0.6068 6.3491 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