Gaussian 09 GINC-KIMIK2027 CBGUSER 000219068 EM64L-G09RevD.01 28-Nov-2017 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 231.1577031999999 0 1 AuxInfo=1/0/N:11,17,15,18,7,8,9,10,14,4,5,6,12,16,13,1,2,3/E:(5,6)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:31FOO1CC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s5;s5;s6s7;s6s8;s4;s6;s2s3s4;s12;s12;s1s14;s15;s16s17;s4;s7;s8;s9;s10;s11;s11;s11;s14;s15;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11253.inp" -scrdir="/scratch/" chk=000219068.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 000219068 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 19 16 16 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 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 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 (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 1 2 2 3 4 4 4 4 5 5 6 6 6 7 7 8 8 9 10 11 11 11 12 12 14 14 15 15 16 17 17 18 16 13 31 13 5 11 13 19 7 8 9 10 12 9 20 10 21 22 23 24 25 26 14 15 16 27 17 28 18 18 29 30 1.3348 1.3768 0.9943 1.207 1.5131 1.5301 1.5192 1.1262 1.403 1.4022 1.4041 1.4032 1.4802 1.3949 1.0941 1.3964 1.0893 1.0902 1.09 1.098 1.0994 1.0966 1.4034 1.4052 1.3964 1.0891 1.3979 1.0891 1.3978 1.3981 1.0905 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 5 5 5 11 11 13 4 4 7 9 9 10 5 5 9 5 5 10 6 6 7 6 6 8 4 4 4 24 24 25 6 6 14 2 2 3 12 12 16 12 12 17 1 1 14 15 15 18 16 16 17 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 31 11 13 19 13 19 19 7 8 8 10 12 12 9 20 20 10 21 21 7 22 22 8 23 23 24 25 26 25 26 26 14 15 15 3 4 4 16 27 27 17 28 28 14 18 18 18 29 29 17 30 30 113.0326 111.216 110.2815 109.6258 108.7954 108.8815 107.9673 120.8985 119.3939 119.6973 119.6325 120.182 120.1855 120.2007 119.829 119.9667 120.1437 120.3388 119.5175 120.15 119.9385 119.9095 120.1755 119.9007 119.9232 110.7508 111.7246 111.7374 107.1176 107.6169 107.6723 119.8414 120.0946 120.064 119.8026 109.154 131.0388 117.8322 120.7578 121.4074 120.3988 119.6882 119.9117 118.2309 118.3501 123.419 120.681 119.7636 119.5554 117.6048 121.3896 121.0055 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 31 31 11 11 13 13 19 19 5 5 5 13 13 13 19 19 19 5 5 11 11 19 19 4 4 8 8 4 4 7 7 10 10 12 12 9 9 12 12 9 9 10 10 5 5 20 20 5 5 21 21 6 6 15 15 6 6 14 14 12 12 27 27 12 12 28 28 1 1 14 14 15 15 29 29 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 13 13 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 3 4 7 8 7 8 7 8 24 25 26 24 25 26 24 25 26 2 3 2 3 2 3 9 20 9 20 10 21 10 21 7 22 7 22 8 23 8 23 14 15 14 15 6 22 6 22 6 23 6 23 16 27 16 27 17 28 17 28 1 18 1 18 18 29 18 29 17 30 17 30 16 30 16 30 0.919 -179.7737 -72.1514 106.6784 48.6401 -132.5301 167.3858 -13.7844 -54.8108 64.5154 -174.7767 -176.4721 -57.146 63.5619 66.0902 -174.5836 -53.8757 117.0836 -63.7133 -120.6873 58.5159 -2.6702 176.5329 178.7023 -1.9867 -0.124 179.187 -178.8319 1.1998 0.0122 -179.9562 0.0773 -179.4039 -179.9675 0.5514 -0.189 -179.9024 179.8557 0.1424 -123.4134 56.6423 56.5416 -123.4027 0.079 179.5603 -179.231 0.2503 0.1444 179.8578 -179.887 -0.1736 -179.9815 0.5843 -0.0372 -179.4715 179.8675 0.2766 -0.0767 -179.6675 -179.9182 0.1153 -0.4878 179.5457 0.1191 -179.8663 179.709 -0.2764 179.9587 -0.0083 -0.0749 179.9582 -0.0444 179.9226 179.941 -0.0919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 169 186 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 31 31 31 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= 9045 NPrTT= 46777 LenC2= 7802 LenP2D= 25770. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 6.51D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00141 0.00358 0.00579 0.00746 0.01468 0.01724 0.01786 0.01980 0.02042 0.02050 0.02071 0.02077 0.02088 0.02096 0.02101 0.02107 0.02109 0.02114 0.02116 0.02120 0.02125 0.02131 0.02175 0.04281 0.04652 0.05125 0.05554 0.05651 0.06280 0.14054 0.15277 0.15785 0.15992 0.15996 0.15998 0.16000 0.16003 0.16008 0.16015 0.16068 0.16114 0.16225 0.18195 0.21476 0.21986 0.22321 0.23096 0.23540 0.24055 0.24470 0.24967 0.25028 0.25125 0.25608 0.26035 0.28991 0.30557 0.31163 0.31997 0.33760 0.33924 0.34125 0.34350 0.34751 0.34806 0.34839 0.34878 0.34936 0.35002 0.35164 0.36083 0.41512 0.41587 0.41744 0.43270 0.45068 0.45138 0.45344 0.45630 0.45760 0.46021 0.46233 0.48380 0.48909 0.50434 0.53323 0.98121 RFO step: Lambda=-3.10515967D-07. 1 2 0.00079104 0.00000039 0.00000231 0.00000230 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 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 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 2.66686 2.64739 1.88290 2.36378 2.90348 2.93021 2.88720 2.08519 2.68080 2.67540 2.68802 2.68487 2.81750 2.66137 2.07143 2.66473 2.07213 2.07073 2.07096 2.08520 2.08416 2.08767 2.68680 2.68988 2.64954 2.06740 2.66691 2.06901 2.65491 2.67180 2.06926 2.06634 1.90810 1.95271 1.90853 1.89206 1.91993 1.91719 1.87143 2.11344 2.10174 2.06775 2.05588 2.11261 2.11469 2.10526 2.08820 2.08945 2.10938 2.08750 2.08628 2.11587 2.08631 2.08049 2.11220 2.08928 2.08131 1.91774 1.93117 1.93728 1.89610 1.89541 1.88511 2.10466 2.11310 2.06542 2.13010 1.94392 2.20908 2.07925 2.11984 2.08351 2.11244 2.08602 2.08425 2.06124 2.06755 2.15435 2.10845 2.09069 2.08400 2.04646 2.10239 2.13434 0.03444 -3.09425 -1.12328 1.99336 1.00819 -2.15834 3.04313 -0.12341 -0.99153 1.10220 -3.08830 -3.11647 -1.02274 1.06995 1.11066 -3.07879 -0.98611 1.70833 -1.41966 -2.42383 0.73138 -0.33964 2.81557 3.11143 -0.05556 -0.00569 3.11050 -3.10820 0.02504 0.00909 -3.14085 0.00589 -3.10092 -3.13837 0.03801 -0.00248 -3.11342 -3.14140 0.03084 -2.56681 0.57576 0.57203 -2.56859 -0.00182 3.10510 -3.11800 -0.01107 -0.00506 3.10602 -3.13830 -0.02722 -3.13928 0.03948 0.00137 -3.10305 3.14130 0.03274 0.00065 -3.10790 -3.13439 -0.00255 -0.02918 3.10265 -0.00164 -3.13252 3.10695 -0.02392 3.13338 -0.00817 0.00158 -3.13997 0.00054 -3.14110 3.13146 -0.01018 0.00027 0.00010 0.00002 0.00020 0.00000 0.00003 -0.00007 0.00000 -0.00003 0.00000 0.00003 0.00000 0.00007 -0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00003 -0.00001 -0.00002 -0.00002 -0.00003 -0.00001 0.00000 0.00000 -0.00006 0.00001 0.00001 -0.00001 -0.00003 0.00000 0.00001 -0.00002 -0.00001 0.00003 0.00001 0.00005 -0.00006 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00003 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00007 0.00004 0.00002 -0.00007 0.00004 0.00002 -0.00005 -0.00002 0.00006 -0.00001 -0.00001 0.00002 0.00001 -0.00005 0.00004 -0.00002 0.00003 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00022 0.00021 0.00008 0.00019 -0.00008 0.00022 -0.00005 0.00000 -0.00002 0.00003 0.00003 0.00001 0.00023 0.00004 -0.00001 0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00005 0.00005 0.00002 0.00001 0.00005 -0.00002 -0.00002 -0.00005 0.00000 0.00004 -0.00031 -0.00010 0.00043 0.00003 -0.00030 0.00001 -0.00007 0.00017 -0.00028 0.00011 0.00013 -0.00007 -0.00006 -0.00009 -0.00005 0.00013 0.00000 -0.00006 0.00006 -0.00004 -0.00019 0.00022 -0.00012 -0.00016 0.00028 -0.00012 -0.00013 -0.00009 0.00010 0.00008 0.00017 -0.00011 -0.00006 0.00017 -0.00018 0.00015 -0.00002 -0.00009 -0.00015 0.00024 -0.00010 -0.00019 0.00029 0.00011 -0.00005 -0.00006 -0.00008 0.00015 -0.00007 0.00017 -0.00014 -0.00003 -0.00063 -0.00018 -0.00134 -0.00150 -0.00150 -0.00166 -0.00131 -0.00147 0.00050 0.00046 0.00053 0.00023 0.00019 0.00026 0.00048 0.00044 0.00051 0.00285 0.00332 0.00281 0.00328 0.00262 0.00309 -0.00029 -0.00053 -0.00013 -0.00037 0.00017 0.00006 0.00002 -0.00009 0.00009 0.00027 -0.00014 0.00004 -0.00020 -0.00012 0.00003 0.00010 0.00109 0.00127 0.00085 0.00103 0.00008 -0.00011 0.00032 0.00013 0.00015 0.00007 0.00026 0.00018 0.00001 0.00000 -0.00016 -0.00018 -0.00014 0.00005 0.00004 0.00022 0.00024 0.00019 0.00024 0.00019 0.00007 0.00029 -0.00012 0.00010 -0.00012 -0.00015 -0.00007 -0.00010 -0.00006 -0.00002 -0.00027 -0.00024 0.00039 0.00007 -0.00001 0.00012 0.00011 0.00000 -0.00020 -0.00001 -0.00003 -0.00001 0.00001 -0.00002 -0.00003 -0.00006 0.00000 -0.00006 -0.00004 -0.00002 0.00001 -0.00003 -0.00002 -0.00003 0.00003 0.00003 -0.00010 -0.00002 -0.00007 -0.00002 -0.00005 0.00004 -0.00001 -0.00003 -0.00025 0.00014 -0.00018 0.00000 0.00004 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0.00017 -0.00022 0.00007 -0.00010 0.00019 0.00062 0.00029 0.00007 0.00031 0.00003 0.00022 -0.00025 -0.00001 -0.00005 0.00002 0.00005 -0.00001 0.00020 -0.00002 -0.00001 -0.00004 0.00000 -0.00003 0.00001 -0.00003 -0.00001 -0.00002 -0.00001 0.00008 -0.00008 -0.00002 -0.00002 -0.00004 -0.00008 -0.00001 -0.00001 0.00002 -0.00057 0.00004 0.00025 0.00003 -0.00027 -0.00009 0.00004 0.00003 -0.00018 0.00016 0.00016 0.00008 -0.00024 -0.00009 -0.00006 0.00015 -0.00004 -0.00010 0.00014 -0.00007 -0.00015 0.00022 -0.00011 -0.00019 0.00030 -0.00006 -0.00010 -0.00016 0.00015 0.00009 0.00010 -0.00029 0.00006 0.00023 -0.00035 0.00025 0.00010 -0.00028 -0.00018 0.00047 -0.00008 -0.00020 0.00027 0.00008 -0.00024 0.00016 -0.00011 0.00022 -0.00011 0.00008 -0.00016 0.00008 -0.00045 -0.00021 -0.00038 0.00001 -0.00052 -0.00013 -0.00031 0.00008 0.00060 0.00068 0.00063 0.00044 0.00052 0.00047 0.00060 0.00068 0.00063 0.00129 0.00156 0.00133 0.00160 0.00110 0.00137 0.00005 -0.00011 -0.00033 -0.00049 -0.00003 0.00014 0.00035 0.00052 0.00052 0.00079 -0.00025 0.00002 -0.00051 -0.00062 0.00026 0.00015 0.00060 0.00153 -0.00019 0.00073 -0.00011 -0.00038 0.00005 -0.00023 0.00008 0.00018 -0.00010 0.00000 0.00043 0.00033 -0.00047 -0.00057 -0.00034 -0.00022 0.00057 0.00068 0.00013 0.00000 0.00022 0.00008 -0.00019 -0.00009 -0.00031 -0.00021 0.00025 -0.00007 0.00038 0.00006 -0.00028 0.00004 -0.00038 -0.00005 2.66747 2.64768 1.88297 2.36409 2.90350 2.93042 2.88695 2.08518 2.68075 2.67542 2.68807 2.68487 2.81769 2.66135 2.07142 2.66468 2.07213 2.07070 2.07096 2.08516 2.08415 2.08764 2.68679 2.68995 2.64946 2.06738 2.66689 2.06897 2.65483 2.67179 2.06925 2.06635 1.90753 1.95275 1.90878 1.89208 1.91966 1.91710 1.87147 2.11347 2.10156 2.06791 2.05604 2.11269 2.11445 2.10517 2.08813 2.08960 2.10933 2.08740 2.08642 2.11580 2.08616 2.08070 2.11208 2.08909 2.08161 1.91768 1.93107 1.93712 1.89625 1.89550 1.88521 2.10437 2.11316 2.06565 2.12976 1.94417 2.20918 2.07896 2.11966 2.08398 2.11236 2.08583 2.08452 2.06132 2.06731 2.15452 2.10834 2.09090 2.08389 2.04654 2.10222 2.13442 0.03399 -3.09446 -1.12366 1.99338 1.00768 -2.15847 3.04282 -0.12333 -0.99093 1.10288 -3.08766 -3.11603 -1.02222 1.07042 1.11126 -3.07811 -0.98547 1.70962 -1.41810 -2.42249 0.73298 -0.33854 2.81693 3.11148 -0.05567 -0.00602 3.11002 -3.10823 0.02519 0.00944 -3.14033 0.00642 -3.10013 -3.13861 0.03803 -0.00299 -3.11404 -3.14114 0.03099 -2.56620 0.57728 0.57184 -2.56786 -0.00193 3.10472 -3.11795 -0.01130 -0.00497 3.10620 -3.13840 -0.02722 -3.13885 0.03981 0.00090 -3.10362 3.14096 0.03252 0.00122 -3.10722 -3.13425 -0.00256 -0.02896 3.10273 -0.00183 -3.13261 3.10664 -0.02414 3.13362 -0.00824 0.00196 -3.13990 0.00026 -3.14106 3.13108 -0.01023 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000267 0.000034 0.003681 0.000791 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.401552e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 2 3 4 4 4 4 5 5 6 6 6 7 7 8 8 9 10 11 11 11 12 12 14 14 15 15 16 17 17 18 16 13 31 13 5 11 13 19 7 8 9 10 12 9 20 10 21 22 23 24 25 26 14 15 16 27 17 28 18 18 29 30 1.4112 1.4009 0.9964 1.2509 1.5365 1.5506 1.5278 1.1034 1.4186 1.4158 1.4224 1.4208 1.491 1.4083 1.0962 1.4101 1.0965 1.0958 1.0959 1.1034 1.1029 1.1047 1.4218 1.4234 1.4021 1.094 1.4113 1.0949 1.4049 1.4139 1.095 1.0935 -DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0001|-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 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 13 5 5 5 11 11 13 4 4 7 9 9 10 5 5 9 5 5 10 6 6 7 6 6 8 4 4 4 24 24 25 6 6 14 2 2 3 12 12 16 12 12 17 1 1 14 15 15 18 16 16 17 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 31 11 13 19 13 19 19 7 8 8 10 12 12 9 20 20 10 21 21 7 22 22 8 23 23 24 25 26 25 26 26 14 15 15 3 4 4 16 27 27 17 28 28 14 18 18 18 29 29 17 30 30 109.3259 111.8821 109.3508 108.4069 110.0038 109.8469 107.2249 121.091 120.4206 118.4735 117.7933 121.0437 121.1628 120.6224 119.6448 119.7169 120.8583 119.6049 119.535 121.2304 119.5369 119.2032 121.0199 119.707 119.2501 109.8786 110.6478 110.9979 108.6388 108.5988 108.0087 120.5884 121.0719 118.3396 122.0458 111.3786 126.5709 119.132 121.4578 119.3764 121.034 119.5204 119.4189 118.1006 118.4619 123.4352 120.8054 119.7876 119.4042 117.2536 120.4578 122.2886 -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 = -0.0001|-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 = -0.0001|-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 = 0.0|-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 = 0.0|-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 31 31 11 11 13 13 19 19 5 5 5 13 13 13 19 19 19 5 5 11 11 19 19 4 4 8 8 4 4 7 7 10 10 12 12 9 9 12 12 9 9 10 10 5 5 20 20 5 5 21 21 6 6 15 15 6 6 14 14 12 12 27 27 12 12 28 28 1 1 14 14 15 15 29 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 13 13 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 3 4 7 8 7 8 7 8 24 25 26 24 25 26 24 25 26 2 3 2 3 2 3 9 20 9 20 10 21 10 21 7 22 7 22 8 23 8 23 14 15 14 15 6 22 6 22 6 23 6 23 16 27 16 27 17 28 17 28 1 18 1 18 18 29 18 29 17 30 17 30 16 30 16 1.9734 -177.2876 -64.3594 114.2113 57.7653 -123.664 174.3583 -7.071 -56.8106 63.1516 -176.9464 -178.5607 -58.5985 61.3035 63.6361 -176.4017 -56.4997 97.8798 -81.3403 -138.875 41.9049 -19.4598 161.3201 178.2718 -3.1834 -0.326 178.2187 -178.0866 1.4348 0.521 -179.9576 0.3376 -177.6695 -179.8152 2.1776 -0.1423 -178.3859 -179.9892 1.7671 -147.0671 32.9884 32.7749 -147.1696 -0.1043 177.9094 -178.648 -0.6343 -0.2896 177.9619 -179.8114 -1.5598 -179.8677 2.2622 0.0783 -177.7918 179.9832 1.8759 0.0375 -178.0698 -179.5872 -0.1463 -1.6721 177.7687 -0.0938 -179.4799 178.0153 -1.3708 179.5293 -0.4679 0.0903 -179.9068 0.031 -179.9719 179.4195 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 231.1577031999999 AuxInfo=1/0/N:11,17,15,18,7,8,9,10,14,4,5,6,12,16,13,1,2,3/E:(5,6)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:31FOO1CC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s5;s5;s6s7;s6s8;s4;s6;s2s3s4;s12;s12;s1s14;s15;s16s17;s4;s7;s8;s9;s10;s11;s11;s11;s14;s15;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.956441 0.000000 9.691561 2.237025 0.000000 8.878530 2.361431 2.484471 0.000000 7.425296 3.408001 3.121333 1.513144 0.000000 4.839506 5.929093 5.362599 4.318771 2.805882 0.000000 7.088609 4.126255 3.058408 2.537406 1.403017 2.425844 0.000000 6.638558 4.242409 4.433542 2.517677 1.402243 2.426678 2.425713 0.000000 5.872682 5.360203 4.336568 3.817483 2.425496 1.404130 1.394875 2.799407 0.000000 5.317838 5.450263 5.395840 3.805256 2.425434 1.403230 2.798566 1.396381 2.426730 0.000000 9.835792 3.432798 3.068522 1.530146 2.511320 5.065758 3.193861 3.481141 4.452017 4.664063 0.000000 3.611203 7.343239 6.718388 5.798965 4.286119 1.480237 3.780897 3.781873 2.500510 2.499782 6.497125 0.000000 9.432144 1.376840 1.206953 1.519224 2.488238 5.068399 2.971814 3.649527 4.304097 4.797688 2.479383 6.505550 0.000000 2.344126 7.881098 7.511279 6.613478 5.131552 2.495600 4.784752 4.433229 3.592034 3.105334 7.510951 1.403397 7.235237 0.000000 4.094168 8.339201 7.443455 6.613060 5.136054 2.500310 4.437666 4.789799 3.112067 3.595449 7.051326 1.405173 7.354133 2.433076 0.000000 1.334823 9.262843 8.813969 7.981271 6.486513 3.760194 6.050090 5.787526 4.766482 4.425833 8.816256 2.397751 8.597068 1.396362 2.759345 0.000000 3.606297 9.659622 8.768976 7.992933 6.504194 3.785801 5.800246 6.074848 4.442420 4.794252 8.446293 2.432436 8.707224 2.815624 1.397943 2.391553 0.000000 2.346797 10.096261 9.408171 8.621186 7.108440 4.302597 6.515216 6.520325 5.150917 5.155499 9.265062 2.822397 9.284665 2.460386 2.429718 1.397766 1.398110 0.000000 9.104680 2.330337 3.315693 1.126162 2.168535 4.810208 3.448014 2.599052 4.588716 3.990865 2.173680 6.261701 2.152165 6.925893 7.190115 8.308852 8.537748 9.056810 0.000000 7.941008 4.032768 2.418736 2.746842 2.166271 3.417436 1.094133 3.417103 2.160427 3.892639 3.157622 4.659277 2.740103 5.684716 5.161059 6.892252 6.489441 7.275265 3.814605 0.000000 7.207984 4.255961 4.927721 2.721651 2.167033 3.410456 3.416185 1.089325 3.888715 2.152994 3.661038 4.651276 3.947239 5.144570 5.682918 6.469721 6.910966 7.273062 2.336732 4.321064 0.000000 5.913736 6.092194 4.763496 4.692250 3.412751 2.165158 2.156525 3.889545 1.090160 3.415358 5.203752 2.713149 4.977090 3.808104 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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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 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 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13091 0.86137 1.02338 0.90547 1.34615 1.22759 1.37584 0.44136 0.37593 0.48595 1.13233 0.85941 0.95286 0.87186 1.17016 1.14493 1.14812 0.41013 0.35756 0.36661 1.13244 0.85923 0.97340 0.82919 1.11800 1.17048 1.12624 0.38935 0.34075 0.26950 1.17423 0.81401 0.72200 0.66047 0.88086 0.92517 0.85550 0.06611 0.14902 0.08544 1.17436 0.81394 0.75525 0.38533 0.89158 0.85756 0.85153 -0.16205 -0.06355 -0.01675 1.17432 0.81386 0.75449 0.43259 0.91280 0.86142 0.84813 -0.12622 0.00048 -0.00369 1.17434 0.81396 0.75026 0.55683 0.93837 0.85057 0.84608 0.08732 0.18973 0.17125 1.17436 0.81399 0.75126 0.54814 0.92937 0.85339 0.84764 0.11265 0.20974 0.21531 1.17436 0.81394 0.75052 0.55936 0.93048 0.85025 0.84836 0.07283 0.20953 0.21146 1.17436 0.81396 0.75111 0.55104 0.93369 0.84987 0.84608 0.11380 0.19108 0.18051 1.17422 0.81431 0.72692 0.69086 0.92606 0.87952 0.91577 0.21665 0.14910 0.21395 1.17434 0.81382 0.75670 0.42396 0.91818 0.92086 0.77503 -0.12994 -0.22208 0.19885 1.17462 0.81384 0.81007 0.23407 0.76546 0.78221 0.90684 0.14622 0.08304 0.12111 1.17429 0.81401 0.74654 0.56118 0.90859 0.93926 0.80676 0.14707 0.23932 0.24547 1.17434 0.81400 0.74966 0.55032 0.92430 0.92224 0.78869 0.09783 0.17354 0.24197 1.17444 0.81394 0.78505 0.26581 0.90538 0.79142 0.82903 -0.05265 -0.04031 0.17554 1.17439 0.81411 0.75688 0.50302 0.92698 0.92941 0.76128 -0.01988 0.10286 0.22417 1.17431 0.81414 0.74895 0.54795 0.94607 0.90120 0.80127 0.17166 0.07058 0.23850 0.50410 0.24506 0.51222 0.21390 0.51929 0.24020 0.51780 0.22929 0.51811 0.22990 0.51179 0.25092 0.51081 0.24790 0.51386 0.25684 0.51175 0.21068 0.51768 0.22872 0.51787 0.24887 0.51260 0.22835 0.47256 0.15363 1.2927 0.5810 -1.4660 2.0391 -97.6557 -101.2349 -104.3019 -12.8941 -0.7556 -1.3371 3.4085 -0.1707 -3.2377 -12.8941 -0.7556 -1.3371 13.1333 -5.2401 0.3727 -12.4425 13.8355 -3.5342 6.8484 -20.6782 -1.0753 -25.1427 -6795.8088 -733.8518 -536.2356 -431.6304 188.0464 -60.7825 22.3875 59.0809 14.0571 -1371.9274 -1296.7606 -199.0590 -107.8111 54.8052 -56.9762 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 0 231.1577031999999 AuxInfo=1/0/N:11,17,15,18,7,8,9,10,14,4,5,6,12,16,13,1,2,3/E:(5,6)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:31FOO1CC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s5;s5;s6s7;s6s8;s4;s6;s2s3s4;s12;s12;s1s14;s15;s16s17;s4;s7;s8;s9;s10;s11;s11;s11;s14;s15;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.859916 0.000000 10.211778 2.320967 0.000000 9.051800 2.420211 2.485217 0.000000 7.578503 3.288204 3.226913 1.536453 0.000000 4.942862 5.747727 5.588413 4.404538 2.868462 0.000000 7.345156 4.068508 3.268876 2.573771 1.418620 2.466590 0.000000 6.639947 4.015819 4.525973 2.562792 1.415759 2.464126 2.435549 0.000000 6.141308 5.238133 4.570721 3.869001 2.455863 1.422441 1.408336 2.811159 0.000000 5.278298 5.201595 5.542705 3.864648 2.457793 1.420774 2.815619 1.410113 2.434465 0.000000 9.992757 3.645271 2.968728 1.550598 2.557516 5.168993 3.184086 3.607975 4.475445 4.787612 0.000000 3.714310 7.148495 6.967601 5.895422 4.359414 1.490955 3.833258 3.833016 2.536462 2.536509 6.610211 0.000000 9.678592 1.400940 1.250858 1.527843 2.500131 5.138889 3.063958 3.624196 4.389138 4.800444 2.521803 6.586964 0.000000 2.412759 7.739768 7.910638 6.735565 5.229887 2.530194 4.948796 4.413607 3.765355 3.028928 7.621341 1.421796 7.403695 0.000000 4.191384 8.135058 7.595353 6.736780 5.236253 2.537663 4.421600 4.954290 3.039018 3.771193 7.220765 1.423423 7.402238 2.443161 0.000000 1.411240 9.109452 9.208294 8.111615 6.593817 3.806329 6.205758 5.800773 4.924561 4.403494 8.941311 2.434801 8.762365 1.402077 2.780196 0.000000 3.696343 9.457503 8.958322 8.129371 6.617094 3.835491 5.819768 6.234511 4.424898 4.956403 8.624234 2.467612 8.776885 2.826234 1.411270 2.406655 0.000000 2.419745 9.919309 9.715294 8.764513 7.228590 4.360139 6.615824 6.617693 5.237124 5.238704 9.426623 2.869184 9.411770 2.471903 2.456498 1.404915 1.413855 0.000000 9.202143 2.411312 3.299302 1.103436 2.156139 4.864547 3.457533 2.611267 4.611351 4.019433 2.187170 6.328719 2.133151 6.991387 7.312043 8.387179 8.668562 9.170860 0.000000 8.262013 4.086106 2.673391 2.778746 2.179985 3.454394 1.096153 3.431287 2.171517 3.911539 3.092742 4.706790 2.888828 5.887390 5.087666 7.081227 6.459913 7.370708 3.828752 0.000000 7.124411 4.008408 4.968844 2.760696 2.177286 3.451592 3.431996 1.096524 3.907655 2.171456 3.823821 4.706646 3.885151 5.076356 5.894997 6.443167 7.113766 7.373766 2.347548 4.341707 0.000000 6.291541 5.988686 5.011877 4.738352 3.441570 2.181947 2.165655 3.906411 1.095783 3.431395 5.200852 2.750990 5.074264 4.055401 2.770671 4.995992 4.062635 5.047195 5.576754 2.486383 5.002899 0.000000 4.711946 5.953724 6.542542 4.729390 3.442720 2.182390 3.911149 2.167859 3.433056 1.095904 5.657637 2.754718 5.711683 2.761646 4.063907 4.049914 5.035161 5.053904 4.687005 5.007193 2.486272 4.346132 0.000000 9.753241 4.495205 4.022194 2.187578 2.780640 5.053105 3.474994 3.504291 4.560684 4.583612 1.103438 6.424419 3.480150 7.421131 7.006808 8.704384 8.376252 9.168054 2.547436 3.611452 3.644370 5.337532 5.343367 0.000000 10.092267 4.096841 2.745873 2.196994 2.842466 5.160836 2.945641 4.090205 4.216163 5.083060 1.102889 6.539199 2.764857 7.683882 6.963763 8.946586 8.362413 9.289185 3.104129 2.528105 4.545951 4.740256 6.053795 1.792157 0.000000 11.017028 3.728606 3.188407 2.202834 3.518410 6.235404 4.210802 4.505406 5.543148 5.771535 1.104745 7.690484 2.792743 8.663301 8.323636 10.000337 9.727896 10.518314 2.519280 4.010883 4.537278 6.249246 6.591798 1.793216 1.786112 0.000000 2.619931 7.294128 7.779673 6.496117 5.071521 2.773970 5.052567 4.080950 4.080057 2.790670 7.535183 2.200429 7.141745 1.094018 3.449285 2.160460 3.919193 3.446255 6.602043 6.052147 4.569613 4.575444 2.302659 7.367216 7.733630 8.518389 0.000000 5.285897 8.006659 7.179979 6.460333 5.045353 2.751819 4.057432 5.027404 2.769886 4.058559 6.747314 2.181900 7.115518 3.437287 1.094871 3.874670 2.169876 3.441619 7.155146 4.554983 6.032290 2.288355 4.561519 6.546304 6.358040 7.844754 4.363225 0.000000 4.585928 10.252694 9.556113 8.849380 7.373706 4.710193 6.460309 7.113714 5.091462 5.896707 9.211796 3.455438 9.479356 3.921196 2.173970 3.403783 1.095007 2.172151 9.461045 6.978405 8.027547 4.559510 6.038680 8.953318 8.849937 10.313575 5.014192 2.493152 0.000000 2.648598 10.984725 10.781627 9.857674 8.321727 5.453270 7.696728 7.690970 6.310216 6.302247 10.510756 3.962338 10.494369 3.453326 3.459338 2.174136 2.201437 1.093458 10.254949 8.427672 8.418391 6.061049 6.050141 10.235219 10.360323 11.604203 4.330769 4.359703 2.535766 0.000000 10.374630 0.996390 2.397640 3.288438 4.079186 6.374198 4.636686 4.869460 5.766470 5.959511 4.394030 7.721080 1.969602 8.303707 8.663845 9.638330 9.959870 10.425076 3.394456 4.498398 4.935128 6.396484 6.731921 5.330864 4.686787 4.401263 7.869857 8.523567 10.731216 11.473087 0.000000 1.1422866 0.1561564 0.1489480 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= 199 199 199 199 199 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 9045 NPrTT= 46777 LenC2= 7770 LenP2D= 25600. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 6.18D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 198 198 198 198 198 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -828.334121693578 -828.368652117356 -0.034530423778 -828.558999462470 -0.190347345114 -827.781965407985 0.777034054485 -828.571884989382 -0.789919581397 -828.654296287240 -0.082411297858 -828.655159852513 -0.000863565273 -828.655256177421 -0.000096324909 -828.655272103206 -0.000015925785 -828.655274452665 -0.000002349459 -828.655437656741 -0.000163204076 -828.655437777899 -0.000000121158 -828.655437814925 -0.000000037026 -828.655437929308 -0.000000114382 -828.655437938162 -0.000000008855 -828.655437938670 -0.000000000507 -828.655437938739 -0.000000000069 -828.655437938772 -0.000000000033 -828.655437939 18 8.255412686120e+02 -4.312868612133e+03 1.470353719951e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 939524096 MDV= 712072524 LenX= 712072524 LenY= 712029647 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.08606186e-01 2.28592761e-01 -5.76749462e-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 9 8 8 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 -0.031902181 -0.048464844 0.014957658 0.011243950 -0.028693748 -0.006070161 -0.004192402 0.054421544 0.044920132 0.004444521 -0.009810575 -0.005841553 0.006672014 -0.003962944 -0.001529421 -0.010341238 0.000572530 0.000920418 0.005074487 0.008439241 0.005660009 0.000998982 -0.004025959 -0.003394471 -0.000920691 0.006326173 0.002352147 -0.002725719 -0.006324812 -0.002943490 0.003007353 0.010908507 -0.006778696 0.008961693 -0.000213026 -0.000869450 0.003480567 -0.040516321 -0.036673480 -0.000805077 -0.000081418 -0.002371251 0.002584538 0.007769954 0.000525597 0.020139836 0.030580813 -0.009851980 -0.004268600 0.009973987 -0.001300032 -0.003991798 0.001659786 0.000082866 -0.003093261 0.011073458 0.009287612 0.000472909 -0.000167701 0.000551529 0.003046828 -0.002847038 -0.002687294 -0.002236075 0.001750918 0.002383421 -0.003024810 -0.001646914 -0.002068411 -0.002452153 -0.001074336 -0.003427689 -0.001005820 0.001834327 0.003040432 0.005733680 -0.001081180 -0.000354611 -0.000393672 -0.003538063 0.001258631 0.002667091 0.002709586 -0.001377747 -0.001699607 0.002762279 -0.000694810 -0.003883031 -0.002490463 0.000991575 -0.001592313 0.004156239 0.001302517 0.054421544 0.012903254 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -828.670817129446 -828.671090212847 -0.000273083400 -828.671088551218 0.000001661628 -828.671092117868 -0.000003566650 -828.671127969290 -0.000035851422 -828.671126996683 0.000000972607 -828.671128375731 -0.000001379048 -828.671128380955 -0.000000005224 -828.671128400081 -0.000000019127 -828.671128401343 -0.000000001262 -828.671128401377 -0.000000000034 -828.671128401366 0.000000000011 -828.671128401 12 8.246046348414e+02 -4.281441460047e+03 1.455145423238e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 939524096 MDV= 712072524 LenX= 712072524 LenY= 712029647 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 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 -24.273335 -18.817952 -18.773800 -10.043550 -9.993507 -9.936456 -9.934522 -9.929357 -9.927560 -9.923695 -9.921715 -9.920207 -9.916233 -9.916103 -9.915534 -9.914885 -9.912558 -9.898631 -1.101213 -1.023399 -0.943286 -0.804351 -0.787962 -0.746488 -0.707478 -0.691215 -0.682800 -0.659901 -0.618861 -0.584264 -0.571361 -0.550683 -0.541626 -0.521261 -0.491899 -0.463111 -0.455474 -0.447763 -0.436137 -0.422636 -0.416872 -0.404321 -0.402972 -0.397785 -0.391347 -0.386304 -0.380184 -0.365689 -0.356601 -0.345793 -0.344006 -0.336482 -0.332528 -0.324701 -0.316393 -0.312571 -0.305613 -0.301263 -0.282674 -0.258567 -0.240136 -0.236274 -0.231046 -0.211202 -0.077288 -0.057144 -0.049629 -0.044245 -0.016893 0.032647 0.047479 0.073768 0.085102 0.088206 0.099860 0.110219 0.113597 0.115028 0.126609 0.131341 0.136650 0.147247 0.155218 0.160244 0.165215 0.168172 0.173466 0.177021 0.200347 0.202421 0.207280 0.213948 0.215005 0.229782 0.233741 0.246138 0.257275 0.266085 0.271203 0.275439 0.281045 0.296808 0.299993 0.306925 0.324583 0.329440 0.334997 0.338218 0.342493 0.350998 0.356679 0.359449 0.366432 0.366919 0.372733 0.378879 0.381666 0.387955 0.392457 0.410447 0.414956 0.419038 0.422235 0.429716 0.433043 0.444686 0.453058 0.460445 0.473441 0.485200 0.496848 0.504880 0.519869 0.521666 0.534381 0.538472 0.563982 0.590390 0.603776 0.611485 0.619988 0.628054 0.637209 0.644767 0.658676 0.678758 0.689026 0.716194 0.749579 0.756665 0.773024 0.799727 0.810902 0.823310 0.842018 0.878701 0.894379 0.895192 0.914167 0.921426 0.928435 0.953272 0.967529 0.973815 0.992519 1.000638 1.004339 1.019351 1.040932 1.056455 1.084843 1.091931 1.109863 1.124833 1.155886 1.181786 1.202461 1.205158 1.234821 1.243699 1.281317 1.333610 1.387927 1.441881 1.477240 1.607778 1.697068 1.926487 22.253246 22.393826 22.449293 22.508345 22.539711 22.569604 22.581197 22.610429 22.627788 22.663461 22.665131 22.699732 22.727942 22.758458 22.789788 41.445613 41.531589 52.989728 37.167987 29.116056 29.117034 15.957162 15.957213 15.956359 15.954506 15.955311 15.954178 15.955721 15.954696 15.953245 15.954462 15.954344 15.954294 15.954121 15.953983 15.956861 3.670947 2.511791 2.855820 1.508268 1.518566 1.516682 1.593157 1.678351 1.678188 1.677204 1.574716 1.602386 1.506965 1.566044 1.816871 1.572969 1.424708 1.428365 1.305786 1.745562 1.557882 1.745835 2.101525 1.481937 1.369604 1.290844 1.998327 1.331331 1.278181 1.343992 1.795293 1.732029 1.501604 1.492321 1.645836 1.512061 1.461983 1.855941 1.607746 1.715288 2.396840 1.261657 2.201406 1.248748 1.540720 1.352507 1.570012 2.061657 1.536020 1.488705 1.656677 1.563892 2.487281 1.701449 1.156493 1.246030 1.543424 1.392792 1.406505 1.764866 1.525682 1.363666 1.229631 1.394007 1.293366 1.422036 1.208427 1.208435 1.134650 1.290905 1.421861 1.546895 1.105236 1.101603 1.378842 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57.380218 105.854419 105.841733 135.435004 8.246046348414D+02 PT2021.700S 2017-11-28T11:29:46.000+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 F O O 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 -0.173949 -0.413964 -0.208583 -0.332809 0.512782 0.331820 -0.378706 -0.455856 -0.421091 -0.405497 -0.707366 0.370291 0.162521 -0.582493 -0.436895 0.352340 -0.173232 -0.414629 0.250839 0.273880 0.240510 0.252912 0.251986 0.237297 0.241291 0.229301 0.277574 0.253601 0.233264 0.259047 0.373812 0.00000 -9.93646 -9.93452 -9.92936 -9.92756 -9.92369 -9.92171 -9.92021 -9.91623 -9.91610 -9.91553 -9.91489 -9.91256 -9.89863 -1.10121 -1.02340 -0.94329 -0.80435 -0.78796 -0.74649 -0.70748 -0.69121 -0.68280 -0.65990 -0.61886 -0.58426 -0.57136 -0.55068 -0.54163 -0.52126 -0.49190 -0.46311 -0.45547 -0.44776 -0.43614 -0.42264 -0.41687 -0.40432 -0.40297 -0.39779 -0.39135 -0.38630 -0.38018 -0.36569 -0.35660 -0.34579 -0.34401 -0.33648 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1.18179 1.20246 1.20516 1.23482 1.24370 1.28132 1.33361 1.38793 1.44188 1.47724 1.60778 1.69707 1.92649 22.25325 22.39383 22.44929 22.50834 22.53971 22.56960 22.58120 22.61043 22.62779 22.66346 22.66513 22.69973 22.72794 22.75846 22.78979 41.44561 41.53159 52.98973 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 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1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13099 0.86133 1.02543 0.91765 1.32883 1.19266 1.39487 0.45463 0.39360 0.50944 1.13239 0.85934 0.95722 0.88437 1.21900 1.11687 1.10448 0.46330 0.34706 0.32289 1.13254 0.85915 0.97650 0.85389 1.06373 1.14545 1.16617 0.38076 0.32150 0.33823 1.17426 0.81401 0.72253 0.66011 0.86592 0.93325 0.85057 0.07220 0.15551 0.07955 1.17441 0.81395 0.75559 0.40450 0.87959 0.87674 0.81841 -0.14777 -0.15017 0.06843 1.17436 0.81387 0.75382 0.45777 0.90282 0.87849 0.81974 -0.12388 -0.07582 0.05112 1.17437 0.81398 0.74959 0.57019 0.92937 0.87592 0.81303 0.09406 0.17130 0.19618 1.17439 0.81400 0.75044 0.56844 0.92136 0.87685 0.81497 0.11665 0.19031 0.23114 1.17438 0.81396 0.74936 0.57671 0.92315 0.87236 0.81798 0.06889 0.18825 0.21446 1.17438 0.81398 0.75005 0.56854 0.92729 0.87147 0.81522 0.10793 0.16605 0.19080 1.17425 0.81434 0.72572 0.70187 0.91998 0.87844 0.90728 0.21079 0.15727 0.20500 1.17438 0.81386 0.75611 0.44616 0.90820 0.91835 0.76688 -0.12481 -0.27272 0.23078 1.17472 0.81386 0.81048 0.26001 0.74053 0.78517 0.88438 0.16790 0.05781 0.12623 1.17431 0.81402 0.74613 0.57484 0.90399 0.94469 0.79241 0.12963 0.21137 0.24895 1.17436 0.81403 0.74905 0.56647 0.91987 0.92644 0.77249 0.09477 0.15285 0.24451 1.17454 0.81393 0.78052 0.32921 0.88705 0.76179 0.83345 -0.05311 -0.05115 0.19409 1.17442 0.81412 0.75575 0.52122 0.91874 0.93255 0.75177 -0.01493 0.09695 0.24239 1.17435 0.81415 0.75027 0.55486 0.94582 0.89845 0.78622 0.16517 0.05010 0.25044 0.51298 0.23810 0.51262 0.22528 0.51581 0.24846 0.51626 0.24417 0.51630 0.24304 0.50959 0.25982 0.50896 0.24886 0.51023 0.26567 0.51020 0.22298 0.51595 0.24063 0.51511 0.25275 0.50945 0.23199 0.47289 0.15049 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 F O O 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 -0.209425 -0.406930 -0.237919 -0.327919 0.506298 0.347697 -0.387981 -0.458567 -0.399485 -0.385710 -0.694937 0.382810 0.178917 -0.540331 -0.414833 0.329689 -0.192972 -0.389820 0.248919 0.262098 0.235724 0.239572 0.240658 0.230595 0.242180 0.224101 0.266825 0.243424 0.232140 0.258565 0.376616 0.00000 4.36601723e-01 2.69786893e-01 -3.66667060e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1097 0.6857 -0.9320 1.6032 -103.5200 -101.8027 -103.8751 -16.4006 -3.0683 -0.3651 -0.4541 1.2632 -0.8092 -16.4006 -3.0683 -0.3651 -10.6649 -1.7395 15.0351 -16.1080 14.4947 1.8559 13.3596 -23.1511 2.7352 -26.6772 -7275.8581 -818.9376 -470.6105 -573.2371 39.6590 -115.8949 5.8591 85.3900 -32.3873 -1472.6758 -1290.9564 -208.9086 -113.7639 22.9232 -73.7732 0 -828.6711284 6.413E-9 6.636E-5 -0.3375919,0.9391826,-0.6015908,-12.1934332,-2.2811776,-0.2714791 C01 [X(C15H13F1O2)] 0.4366017 0.2697869 -0.3666671 @ -0.000165267 -0.000208547 0.000021468 0.000009606 -0.000123656 0.000023304 0.000036903 0.000128569 0.000149543 -0.000009713 -0.000043300 0.000087387 -0.000049704 0.000031930 -0.000011135 0.000066518 0.000013560 -0.000055995 0.000007740 -0.000009114 -0.000001370 -0.000018749 -0.000014888 -0.000002235 0.000044750 0.000026660 0.000017536 0.000016590 -0.000031101 -0.000001884 0.000022151 0.000052243 -0.000034959 -0.000080491 0.000002483 0.000070196 -0.000063478 -0.000032529 -0.000272322 -0.000030355 -0.000094188 -0.000007687 -0.000044207 0.000046252 -0.000002786 0.000209815 0.000305218 -0.000036495 0.000027359 0.000013172 -0.000001532 0.000001761 -0.000019291 0.000018631 -0.000002229 0.000000828 -0.000010002 0.000011985 -0.000007914 -0.000001774 0.000011048 0.000002905 0.000010099 -0.000000037 -0.000029450 0.000005734 -0.000021384 0.000009252 0.000014049 -0.000000475 -0.000009996 0.000008244 0.000004220 -0.000006313 0.000004603 -0.000009316 -0.000014164 0.000005744 0.000029490 0.000024496 -0.000005781 0.000003348 -0.000024463 -0.000014598 -0.000015166 -0.000009018 0.000004813 -0.000001965 -0.000011141 0.000003845 0.000009249 0.000031504 0.000015357 231.1577031999999 AuxInfo=1/0/N:11,17,15,18,7,8,9,10,14,4,5,6,12,16,13,1,2,3/E:(5,6)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:31FOO1CC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s5;s5;s6s7;s6s8;s4;s6;s2s3s4;s12;s12;s1s14;s15;s16s17;s4;s7;s8;s9;s10;s11;s11;s11;s14;s15;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000219068 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C15H13FO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 231.1577031999999 0 1 AuxInfo=1/0/N:11,17,15,18,7,8,9,10,14,4,5,6,12,16,13,1,2,3/E:(5,6)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:31FOO1CC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s5;s5;s6s7;s6s8;s4;s6;s2s3s4;s12;s12;s1s14;s15;s16s17;s4;s7;s8;s9;s10;s11;s11;s11;s14;s15;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8580.inp" -scrdir="/scratch/" chk=000219068-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 000219068 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 19 16 16 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 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 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 (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| 0.000273 0.000069 0.008181 0.002864 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.275840e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1173.0202274965 206 484 206 64 64 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 31 31 31 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 0 231.1577031999999 AuxInfo=1/0/N:11,17,15,18,7,8,9,10,14,4,5,6,12,16,13,1,2,3/E:(5,6)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:31FOO1CC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s5;s5;s6s7;s6s8;s4;s6;s2s3s4;s12;s12;s1s14;s15;s16s17;s4;s7;s8;s9;s10;s11;s11;s11;s14;s15;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.859916 0.000000 10.211779 2.320968 0.000000 9.051801 2.420210 2.485216 0.000000 7.578504 3.288204 3.226913 1.536453 0.000000 4.942863 5.747727 5.588413 4.404538 2.868463 0.000000 7.345156 4.068508 3.268876 2.573771 1.418620 2.466590 0.000000 6.639948 4.015818 4.525973 2.562792 1.415759 2.464126 2.435549 0.000000 6.141309 5.238133 4.570721 3.869000 2.455862 1.422441 1.408336 2.811159 0.000000 5.278299 5.201595 5.542704 3.864648 2.457793 1.420774 2.815619 1.410113 2.434464 0.000000 9.992758 3.645271 2.968728 1.550598 2.557516 5.168993 3.184087 3.607975 4.475445 4.787612 0.000000 3.714310 7.148495 6.967601 5.895422 4.359414 1.490955 3.833258 3.833017 2.536462 2.536509 6.610212 0.000000 9.678593 1.400939 1.250859 1.527843 2.500131 5.138889 3.063958 3.624196 4.389138 4.800444 2.521802 6.586965 0.000000 2.412759 7.739767 7.910638 6.735564 5.229887 2.530193 4.948795 4.413606 3.765354 3.028927 7.621341 1.421795 7.403695 0.000000 4.191385 8.135058 7.595353 6.736780 5.236253 2.537663 4.421600 4.954290 3.039018 3.771193 7.220765 1.423423 7.402239 2.443161 0.000000 1.411240 9.109452 9.208295 8.111616 6.593817 3.806329 6.205758 5.800774 4.924561 4.403495 8.941311 2.434801 8.762366 1.402077 2.780197 0.000000 3.696343 9.457504 8.958322 8.129371 6.617095 3.835492 5.819769 6.234512 4.424899 4.956404 8.624235 2.467613 8.776886 2.826234 1.411271 2.406655 0.000000 2.419745 9.919309 9.715294 8.764514 7.228591 4.360139 6.615824 6.617694 5.237125 5.238704 9.426624 2.869185 9.411771 2.471903 2.456499 1.404915 1.413855 0.000000 9.202144 2.411312 3.299304 1.103437 2.156139 4.864547 3.457533 2.611266 4.611350 4.019432 2.187170 6.328718 2.133151 6.991386 7.312042 8.387179 8.668562 9.170860 0.000000 8.262013 4.086106 2.673391 2.778746 2.179985 3.454394 1.096154 3.431287 2.171517 3.911538 3.092742 4.706790 2.888828 5.887389 5.087666 7.081228 6.459914 7.370709 3.828752 0.000000 7.124411 4.008408 4.968844 2.760696 2.177286 3.451591 3.431996 1.096524 3.907655 2.171456 3.823821 4.706645 3.885151 5.076356 5.894997 6.443167 7.113766 7.373766 2.347548 4.341707 0.000000 6.291541 5.988686 5.011876 4.738352 3.441570 2.181947 2.165655 3.906411 1.095784 3.431395 5.200852 2.750991 5.074264 4.055401 2.770671 4.995992 4.062635 5.047196 5.576754 2.486383 5.002899 0.000000 4.711946 5.953725 6.542543 4.729391 3.442721 2.182390 3.911149 2.167860 3.433057 1.095905 5.657638 2.754718 5.711684 2.761646 4.063907 4.049915 5.035161 5.053904 4.687005 5.007194 2.486272 4.346133 0.000000 9.753242 4.495205 4.022195 2.187578 2.780640 5.053105 3.474995 3.504291 4.560684 4.583612 1.103439 6.424419 3.480150 7.421130 7.006808 8.704385 8.376253 9.168054 2.547436 3.611452 3.644370 5.337532 5.343368 0.000000 10.092268 4.096841 2.745873 2.196994 2.842466 5.160836 2.945641 4.090205 4.216162 5.083059 1.102890 6.539198 2.764858 7.683881 6.963762 8.946586 8.362413 9.289185 3.104130 2.528105 4.545951 4.740255 6.053796 1.792158 0.000000 11.017028 3.728606 3.188408 2.202834 3.518410 6.235404 4.210802 4.505406 5.543148 5.771534 1.104745 7.690484 2.792743 8.663300 8.323635 10.000337 9.727897 10.518315 2.519280 4.010883 4.537278 6.249246 6.591799 1.793216 1.786113 0.000000 2.619931 7.294128 7.779673 6.496117 5.071521 2.773970 5.052567 4.080950 4.080057 2.790670 7.535183 2.200428 7.141745 1.094018 3.449286 2.160460 3.919193 3.446255 6.602042 6.052147 4.569613 4.575444 2.302659 7.367216 7.733630 8.518389 0.000000 5.285898 8.006659 7.179978 6.460333 5.045353 2.751819 4.057432 5.027405 2.769886 4.058559 6.747314 2.181901 7.115519 3.437287 1.094871 3.874671 2.169877 3.441620 7.155146 4.554983 6.032290 2.288355 4.561520 6.546305 6.358039 7.844754 4.363225 0.000000 4.585928 10.252694 9.556113 8.849380 7.373707 4.710194 6.460310 7.113714 5.091462 5.896708 9.211796 3.455439 9.479356 3.921197 2.173970 3.403784 1.095007 2.172152 9.461045 6.978405 8.027546 4.559510 6.038680 8.953318 8.849937 10.313575 5.014192 2.493152 0.000000 2.648598 10.984726 10.781628 9.857675 8.321727 5.453271 7.696728 7.690971 6.310217 6.302247 10.510756 3.962339 10.494369 3.453327 3.459338 2.174136 2.201437 1.093458 10.254949 8.427672 8.418391 6.061049 6.050141 10.235220 10.360323 11.604203 4.330769 4.359703 2.535767 0.000000 10.374630 0.996390 2.397641 3.288438 4.079186 6.374198 4.636686 4.869460 5.766469 5.959510 4.394030 7.721079 1.969602 8.303706 8.663844 9.638330 9.959870 10.425076 3.394457 4.498398 4.935128 6.396484 6.731921 5.330864 4.686787 4.401264 7.869857 8.523566 10.731216 11.473087 0.000000 C15H13FO2 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 0 231.1577031999999 AuxInfo=1/0/N:11,17,15,18,7,8,9,10,14,4,5,6,12,16,13,1,2,3/E:(5,6)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:31FOO1CC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s5;s5;s6s7;s6s8;s4;s6;s2s3s4;s12;s12;s1s14;s15;s16s17;s4;s7;s8;s9;s10;s11;s11;s11;s14;s15;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1422866 0.1561564 0.1489480 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= 9045 NPrTT= 46777 LenC2= 7770 LenP2D= 25600. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 6.18D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 198 198 198 198 198 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -828.362772978768 -828.355026402075 0.007746576693 -828.548388734183 -0.193362332108 -827.913225217931 0.635163516251 -828.613980903323 -0.700755685391 -828.668924440792 -0.054943537469 -828.670998579660 -0.002074138868 -828.671082262319 -0.000083682659 -828.671097306007 -0.000015043688 -828.671099661057 -0.000002355050 -828.671129919267 -0.000030258210 -828.671130186255 -0.000000266988 -828.671130089791 0.000000096464 -828.671130276325 -0.000000186535 -828.671130292699 -0.000000016374 -828.671130293217 -0.000000000518 -828.671130293279 -0.000000000062 -828.671130293265 0.000000000014 -828.671130293 18 8.246046556139e+02 -4.281441443991e+03 1.455145430587e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886681. IVT= 148732 IEndB= 148732 NGot= 939524096 MDV= 712072184 LenX= 712072184 LenY= 712029307 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= 21321 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231747244. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 9.47D-15 1.04D-09 XBig12= 5.52D+02 1.78D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 9.47D-15 1.04D-09 XBig12= 8.99D+01 2.42D+00. 93 vectors produced by pass 2 Test12= 9.47D-15 1.04D-09 XBig12= 5.34D-01 7.25D-02. 93 vectors produced by pass 3 Test12= 9.47D-15 1.04D-09 XBig12= 2.14D-04 2.02D-03. 72 vectors produced by pass 4 Test12= 9.47D-15 1.04D-09 XBig12= 3.80D-08 1.49D-05. 9 vectors produced by pass 5 Test12= 9.47D-15 1.04D-09 XBig12= 4.17D-12 1.97D-07. 3 vectors produced by pass 6 Test12= 9.47D-15 1.04D-09 XBig12= 1.09D-15 2.64D-09. InvSVY: IOpt=1 It= 1 EMax= 6.04D-14 Solved reduced A of dimension 456 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 269.755 4.633 155.034 6.560 12.793 100.351 444.246 -1.993 346.152 12.796 54.238 169.111 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1890.900S 2017-11-28T11:37:51.000+01:00 -24.27333 -18.81795 -18.77380 -10.04355 -9.99351 -9.93646 -9.93452 -9.92936 -9.92756 -9.92369 -9.92171 -9.92021 -9.91623 -9.91610 -9.91553 -9.91488 -9.91256 -9.89863 -1.10121 -1.02340 -0.94329 -0.80435 -0.78796 -0.74649 -0.70748 -0.69121 -0.68280 -0.65990 -0.61886 -0.58426 -0.57136 -0.55068 -0.54163 -0.52126 -0.49190 -0.46311 -0.45547 -0.44776 -0.43614 -0.42263 -0.41687 -0.40432 -0.40297 -0.39778 -0.39135 -0.38630 -0.38018 -0.36569 -0.35660 -0.34579 -0.34400 -0.33648 -0.33253 -0.32470 -0.31639 -0.31257 -0.30561 -0.30126 -0.28267 -0.25857 -0.24014 -0.23627 -0.23104 -0.21120 -0.07729 -0.05714 -0.04963 -0.04425 -0.01689 0.03265 0.04748 0.07377 0.08510 0.08821 0.09986 0.11022 0.11360 0.11503 0.12661 0.13134 0.13665 0.14725 0.15522 0.16024 0.16522 0.16817 0.17347 0.17702 0.20035 0.20242 0.20727 0.21395 0.21501 0.22978 0.23374 0.24614 0.25729 0.26610 0.27120 0.27546 0.28105 0.29681 0.29999 0.30693 0.32459 0.32944 0.33500 0.33822 0.34250 0.35100 0.35669 0.35945 0.36645 0.36692 0.37274 0.37889 0.38168 0.38796 0.39246 0.41044 0.41496 0.41905 0.42225 0.42972 0.43304 0.44468 0.45306 0.46045 0.47344 0.48520 0.49684 0.50488 0.51987 0.52167 0.53437 0.53847 0.56398 0.59039 0.60378 0.61149 0.61999 0.62805 0.63721 0.64477 0.65868 0.67877 0.68903 0.71620 0.74958 0.75667 0.77304 0.79972 0.81091 0.82331 0.84201 0.87870 0.89438 0.89519 0.91417 0.92143 0.92844 0.95327 0.96753 0.97382 0.99253 1.00064 1.00434 1.01935 1.04094 1.05646 1.08485 1.09193 1.10986 1.12483 1.15588 1.18178 1.20246 1.20515 1.23482 1.24370 1.28133 1.33361 1.38793 1.44188 1.47724 1.60779 1.69707 1.92649 22.25325 22.39383 22.44929 22.50835 22.53971 22.56960 22.58120 22.61043 22.62779 22.66346 22.66513 22.69973 22.72794 22.75846 22.78979 41.44561 41.53159 52.98973 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 F O O 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 -0.209430 -0.406932 -0.237933 -0.327887 0.506290 0.347752 -0.388032 -0.458567 -0.399524 -0.385700 -0.694944 0.382814 0.178938 -0.540324 -0.414847 0.329693 -0.192983 -0.389816 0.248917 0.262122 0.235718 0.239566 0.240668 0.230594 0.242182 0.224096 0.266821 0.243421 0.232145 0.258567 0.376615 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 F O O C C C C C C C C C C C C C C C -0.209430 -0.030317 -0.237933 -0.078970 0.506290 0.347752 -0.125911 -0.222849 -0.159958 -0.145032 0.001928 0.382814 0.178938 -0.273503 -0.171426 0.329693 0.039162 -0.131250 0.00000 4.46376372e-01 -2.47807823e-01 3.70394096e-01 2.69755355e+02 4.63250995e+00 1.55033581e+02 6.56016743e+00 1.27933650e+01 1.00350999e+02 -3.4396 0.0005 0.0007 0.0008 3.7659 13.9189 24.6257 35.4058 48.8222 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.4950 35.3828 48.8117 65.1129 83.4785 107.0963 154.0358 197.6661 209.3173 229.3659 238.9554 279.6568 299.3947 345.0395 365.2544 408.4787 427.1702 455.2054 463.9793 506.3371 524.5053 565.8367 602.2127 604.1907 629.5077 637.7085 676.1911 695.1820 722.8130 748.3590 781.1787 793.2076 823.8193 844.4841 852.0179 860.6225 884.4169 895.4291 961.6376 972.3282 976.2805 986.9251 993.1803 1010.1441 1034.6787 1039.1282 1071.0741 1084.1050 1094.7414 1131.2768 1154.2180 1180.6086 1196.2365 1210.8235 1237.7572 1274.7656 1279.8674 1300.2445 1317.5408 1343.3899 1371.8155 1378.8581 1391.3648 1414.5254 1437.4297 1468.3833 1472.3403 1474.8580 1515.3422 1570.4296 1589.5113 1618.4064 1621.0689 1658.8481 2994.2088 3047.2402 3091.9464 3106.5524 3123.1150 3128.6620 3139.4645 3145.7427 3151.9549 3159.3184 3167.0196 3181.2436 3503.5953 6.0360 6.8210 6.5790 4.3247 5.3052 6.1037 4.7952 2.8405 1.1727 5.1289 3.9311 5.0781 6.3520 4.8751 5.4791 2.8812 4.5984 3.4309 4.2660 7.4348 3.4323 3.3485 2.9800 3.3630 1.9531 6.3419 3.4743 2.1909 5.2927 3.6165 2.4453 1.7055 2.8185 1.6588 1.4532 3.4299 1.6274 1.4090 1.3870 1.3519 1.4431 4.8430 2.0911 3.3020 2.4955 2.2737 1.5573 1.5394 2.2948 1.4904 2.0085 1.2356 1.4945 1.4519 1.6138 1.5452 1.5982 2.2587 1.4652 1.9684 2.8121 6.3964 1.1973 3.5018 3.1270 1.2643 1.7066 1.0621 2.8578 6.0530 6.9084 6.5242 6.6767 8.1589 1.0352 1.0852 1.1002 1.1005 1.0874 1.0874 1.0871 1.0956 1.0967 1.0937 1.0923 1.0977 1.0638 0.0021 0.0050 0.0092 0.0108 0.0218 0.0412 0.0670 0.0654 0.0303 0.1590 0.1322 0.2340 0.3355 0.3420 0.4307 0.2832 0.4944 0.4189 0.5411 1.1230 0.5563 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