Gaussian 09 GINC-KIMIK2021 CBGUSER 000241780 EM64L-G09RevD.01 1-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 192.12659999999994 0 1 AuxInfo=1/0/N:14,11,15,13,10,6,9,5,12,8,7,4,3,2,1/CRV:5.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:31OO1O1CC3CC3C3C3C3CC3CCCHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s2s4;s7;s8;s5s9;s5;s3s6;s8;s9;s12;s6;s6;s10;s11;s11;s11;s1;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1818.inp" -scrdir="/scratch/" chk=000241780.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 000241780 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 4 4 4 5 5 6 6 6 7 8 8 9 9 10 11 11 11 12 13 13 13 14 14 14 15 15 15 4 22 7 12 5 6 7 10 11 12 16 17 8 9 13 10 14 18 19 20 21 15 23 24 25 26 27 28 29 30 31 1.4835 1.014 1.2789 1.282 1.5275 1.5623 1.5611 1.368 1.5078 1.5374 1.1068 1.1036 1.4666 1.3901 1.5148 1.4687 1.5149 1.0974 1.108 1.1065 1.1029 1.5127 1.1063 1.1015 1.1076 1.1086 1.1045 1.1031 1.1068 1.1007 1.105 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 1 1 1 5 5 6 4 4 10 4 4 4 12 12 16 2 2 4 7 7 9 8 8 10 5 5 9 5 5 5 19 19 20 3 3 6 8 8 8 23 23 24 9 9 9 26 26 27 12 12 12 29 29 30 1 4 4 4 4 4 4 5 5 5 6 6 6 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 22 5 6 7 6 7 7 10 11 11 12 16 17 16 17 17 4 8 8 9 13 13 10 14 14 9 18 18 19 20 21 20 21 21 6 15 15 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 106.1013 104.1551 110.482 107.121 113.262 114.2364 107.3997 119.1891 117.7695 122.7313 112.5208 108.2717 110.0536 106.854 110.705 108.2673 117.6671 122.0539 120.2729 118.3951 118.127 123.3958 121.5469 120.9057 117.5447 123.9521 119.0339 116.961 112.2818 109.4086 111.4273 107.198 107.7306 108.6405 119.8158 121.5953 118.3634 111.3905 109.7011 111.9228 108.6954 107.1083 107.891 110.3846 111.8655 111.7478 106.57 107.4851 108.5554 110.8813 110.3738 108.5713 109.9072 107.628 109.416 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 22 1 1 6 6 7 7 1 1 1 5 5 5 7 7 7 1 1 5 5 6 6 4 4 11 11 4 4 4 10 10 10 4 4 16 16 17 17 2 2 4 4 7 7 13 13 7 7 7 9 9 9 8 8 14 14 8 8 8 10 10 10 3 3 3 6 6 6 1 1 1 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 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 8 8 8 8 9 9 9 9 13 13 13 13 13 13 10 10 10 10 14 14 14 14 14 14 15 15 15 15 15 15 5 6 7 10 11 10 11 10 11 12 16 17 12 16 17 12 16 17 2 8 2 8 2 8 9 18 9 18 19 20 21 19 20 21 3 15 3 15 3 15 9 13 9 13 10 14 10 14 23 24 25 23 24 25 5 18 5 18 26 27 28 26 27 28 29 30 31 29 30 31 -156.0866 -34.149 82.5357 -104.8907 68.8908 135.0285 -51.1899 11.6283 -174.5902 53.5249 -64.3431 177.4978 169.9304 52.0624 -66.0966 -62.9869 179.1451 60.9861 -82.984 96.135 162.2259 -18.6551 35.7164 -145.1646 -0.878 176.3908 -174.3357 2.9331 69.1739 -49.7178 -169.8713 -117.2807 123.8276 3.6742 -51.0895 134.2779 67.6123 -107.0202 -174.7009 10.6665 -166.3192 10.4992 14.6014 -168.5802 -2.9752 177.6335 -179.6142 0.9945 124.4653 4.0734 -115.6527 -58.8872 -179.2792 60.9948 -4.2238 178.4554 175.1872 -2.1337 77.7398 -40.7461 -162.7007 -101.6752 139.839 17.8843 -125.0839 -3.0495 116.8752 49.4484 171.4828 -68.5924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 186 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= 7503 NPrTT= 38038 LenC2= 7022 LenP2D= 23535. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 5.38D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00037 0.00137 0.00265 0.00482 0.00587 0.00671 0.00924 0.01070 0.01253 0.01368 0.01572 0.01861 0.02156 0.02329 0.03245 0.03654 0.04812 0.05442 0.05668 0.06453 0.06886 0.06962 0.07023 0.07144 0.07246 0.07297 0.07512 0.07930 0.09129 0.10615 0.14185 0.15068 0.15623 0.15780 0.15907 0.15985 0.15997 0.16001 0.16012 0.16021 0.16071 0.16096 0.16201 0.16448 0.17109 0.19641 0.20664 0.21677 0.22869 0.23353 0.24492 0.24786 0.25743 0.25827 0.26901 0.27390 0.27665 0.29908 0.30703 0.30940 0.31106 0.31540 0.32152 0.32474 0.32782 0.32799 0.32913 0.32933 0.32977 0.33093 0.33227 0.33246 0.33318 0.33371 0.33461 0.33532 0.33773 0.33981 0.34769 0.35798 0.38047 0.47051 0.48089 0.50256 0.52449 0.64958 0.73569 RFO step: Lambda=-3.77588986D-09. 1 2 0.00051322 0.00000028 0.00000027 0.00000000 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 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 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 2.80251 1.91641 2.41597 2.40488 2.88569 2.95153 2.94980 2.58244 2.84996 2.90247 2.09157 2.08554 2.77681 2.62450 2.86694 2.77944 2.86033 2.07495 2.09410 2.09065 2.08417 2.85730 2.09027 2.08181 2.09013 2.09342 2.07856 2.09314 2.09166 2.07993 2.08810 1.85288 1.81982 1.92817 1.87001 1.97568 1.99334 1.87393 2.07845 2.05533 2.14421 1.96210 1.88975 1.92132 1.86629 1.93252 1.88916 2.05117 2.12906 2.10286 2.06100 2.05232 2.16850 2.12293 2.13654 2.02371 2.16570 2.07843 2.03805 1.95888 1.91045 1.94440 1.87186 1.87998 1.89581 2.08953 2.12247 2.06726 1.94445 1.90877 1.95752 1.89065 1.87627 1.88398 1.92235 1.97112 1.93048 1.88708 1.85784 1.89088 1.93437 1.92660 1.89555 1.91786 1.87847 1.91010 -2.71859 -0.59058 1.44547 -1.83179 1.20359 2.35504 -0.89276 0.20334 -3.04446 0.93125 -1.12658 3.09456 2.96462 0.90679 -1.15525 -1.10238 3.12298 1.06094 -1.44748 1.67949 2.82982 -0.32639 0.62404 -2.53218 -0.01413 3.07763 -3.04383 0.04794 1.22989 -0.84639 -2.94341 -2.02220 2.18470 0.08768 -0.89176 2.34332 1.17989 -1.86821 -3.04885 0.18623 -2.90405 0.18372 0.25283 -2.94259 -0.04775 3.09234 -3.13162 0.00846 2.09577 0.00625 -2.08321 -1.10327 3.09040 1.00093 -0.07738 3.11299 3.06563 -0.02720 2.10337 -0.00838 -2.13089 -1.03964 3.13178 1.00928 -2.17448 -0.04551 2.04862 0.87177 3.00074 -1.18831 -0.00002 0.00000 0.00000 0.00001 0.00000 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-0.00001 -0.00003 -0.00003 0.00000 -0.00002 -0.00001 0.00001 -0.00004 -0.00004 -0.00001 0.00021 0.00013 0.00017 0.00009 0.00022 0.00014 0.00008 0.00010 -0.00005 -0.00002 0.00026 0.00024 0.00023 0.00039 0.00037 0.00036 0.00000 -0.00007 -0.00002 -0.00008 -0.00001 -0.00008 -0.00008 -0.00014 0.00000 -0.00006 -0.00006 -0.00012 0.00000 -0.00006 0.00075 0.00068 0.00075 0.00069 0.00062 0.00068 0.00002 0.00000 0.00008 0.00005 -0.00071 -0.00070 -0.00075 -0.00076 -0.00075 -0.00081 -0.00009 -0.00009 -0.00009 -0.00003 -0.00002 -0.00003 -0.00008 0.00001 0.00000 0.00000 0.00000 0.00005 0.00001 -0.00001 0.00000 -0.00004 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00005 0.00001 0.00005 -0.00006 0.00000 -0.00004 0.00002 -0.00003 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00003 -0.00004 0.00006 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00004 0.00003 -0.00002 -0.00001 0.00000 0.00002 -0.00003 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00006 0.00003 0.00002 -0.00014 -0.00021 -0.00015 -0.00022 -0.00005 -0.00012 -0.00004 -0.00003 -0.00004 -0.00001 0.00000 -0.00001 -0.00008 -0.00008 -0.00008 0.00008 0.00020 0.00000 0.00011 0.00010 0.00022 -0.00003 -0.00008 0.00004 0.00000 0.00020 0.00020 0.00019 0.00012 0.00012 0.00011 -0.00005 -0.00003 -0.00007 -0.00005 -0.00004 -0.00002 0.00003 0.00008 -0.00009 -0.00004 0.00000 0.00000 -0.00005 -0.00005 0.00057 0.00053 0.00058 0.00062 0.00058 0.00062 0.00006 0.00010 0.00006 0.00010 0.00007 0.00006 0.00012 0.00008 0.00006 0.00012 -0.00004 -0.00003 -0.00004 -0.00006 -0.00005 -0.00006 -0.00011 0.00001 -0.00001 0.00003 0.00001 0.00008 0.00001 -0.00001 0.00001 -0.00004 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00004 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00003 -0.00002 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00007 0.00002 0.00006 -0.00009 0.00001 -0.00006 0.00003 -0.00004 0.00002 -0.00001 -0.00004 -0.00001 0.00002 0.00004 0.00001 0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00003 -0.00002 -0.00004 0.00001 0.00000 0.00003 -0.00001 0.00001 -0.00003 -0.00004 0.00007 0.00003 0.00002 -0.00005 0.00007 0.00001 -0.00008 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00019 0.00014 0.00011 -0.00030 -0.00025 -0.00032 -0.00027 -0.00018 -0.00013 -0.00007 -0.00006 -0.00004 -0.00003 -0.00002 0.00000 -0.00012 -0.00011 -0.00009 0.00029 0.00033 0.00017 0.00021 0.00032 0.00036 0.00005 0.00003 0.00000 -0.00002 0.00046 0.00044 0.00042 0.00051 0.00049 0.00047 -0.00005 -0.00009 -0.00009 -0.00013 -0.00005 -0.00009 -0.00004 -0.00006 -0.00008 -0.00010 -0.00006 -0.00012 -0.00005 -0.00010 0.00132 0.00121 0.00132 0.00131 0.00119 0.00131 0.00009 0.00010 0.00014 0.00016 -0.00063 -0.00064 -0.00063 -0.00068 -0.00069 -0.00069 -0.00013 -0.00012 -0.00013 -0.00009 -0.00008 -0.00009 2.80240 1.91642 2.41596 2.40491 2.88569 2.95161 2.94981 2.58243 2.84997 2.90242 2.09157 2.08553 2.77681 2.62449 2.86695 2.77947 2.86032 2.07495 2.09411 2.09064 2.08417 2.85727 2.09025 2.08180 2.09015 2.09343 2.07856 2.09314 2.09166 2.07993 2.08810 1.85294 1.81989 1.92820 1.87007 1.97560 1.99335 1.87387 2.07848 2.05529 2.14423 1.96209 1.88972 1.92131 1.86631 1.93255 1.88917 2.05117 2.12905 2.10287 2.06101 2.05233 2.16848 2.12294 2.13655 2.02369 2.16569 2.07847 2.03803 1.95884 1.91046 1.94440 1.87189 1.87997 1.89582 2.08950 2.12244 2.06733 1.94448 1.90878 1.95748 1.89071 1.87628 1.88390 1.92236 1.97113 1.93047 1.88707 1.85784 1.89087 1.93438 1.92660 1.89555 1.91787 1.87846 1.91010 -2.71841 -0.59045 1.44558 -1.83209 1.20334 2.35472 -0.89303 0.20316 -3.04459 0.93117 -1.12664 3.09452 2.96459 0.90678 -1.15525 -1.10250 3.12287 1.06085 -1.44719 1.67982 2.82998 -0.32619 0.62436 -2.53182 -0.01409 3.07766 -3.04383 0.04792 1.23035 -0.84595 -2.94300 -2.02169 2.18520 0.08815 -0.89181 2.34323 1.17980 -1.86835 -3.04890 0.18614 -2.90409 0.18366 0.25274 -2.94269 -0.04781 3.09222 -3.13167 0.00836 2.09710 0.00746 -2.08189 -1.10196 3.09159 1.00223 -0.07729 3.11309 3.06577 -0.02704 2.10274 -0.00902 -2.13153 -1.04033 3.13110 1.00859 -2.17462 -0.04563 2.04849 0.87168 3.00067 -1.18840 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000003 0.002849 0.000513 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.460165e-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 1 1 2 3 4 4 4 5 5 6 6 6 7 8 8 9 9 10 11 11 11 12 13 13 13 14 14 14 15 15 15 4 22 7 12 5 6 7 10 11 12 16 17 8 9 13 10 14 18 19 20 21 15 23 24 25 26 27 28 29 30 31 1.483 1.0141 1.2785 1.2726 1.527 1.5619 1.561 1.3666 1.5081 1.5359 1.1068 1.1036 1.4694 1.3888 1.5171 1.4708 1.5136 1.098 1.1082 1.1063 1.1029 1.512 1.1061 1.1016 1.106 1.1078 1.0999 1.1076 1.1069 1.1007 1.105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 1 1 1 5 5 6 4 4 10 4 4 4 12 12 16 2 2 4 7 7 9 8 8 10 5 5 9 5 5 5 19 19 20 3 3 6 8 8 8 23 23 24 9 9 9 26 26 27 12 12 12 29 29 30 1 4 4 4 4 4 4 5 5 5 6 6 6 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 22 5 6 7 6 7 7 10 11 11 12 16 17 16 17 17 4 8 8 9 13 13 10 14 14 9 18 18 19 20 21 20 21 21 6 15 15 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 106.1622 104.2681 110.4763 107.1439 113.1983 114.2101 107.3682 119.0865 117.7619 122.8539 112.4202 108.2749 110.0836 106.9304 110.725 108.241 117.5235 121.9863 120.4847 118.0865 117.5892 124.2458 121.6351 122.4148 115.9501 124.0854 119.0855 116.7715 112.2357 109.4607 111.4061 107.2498 107.715 108.6217 119.7213 121.6088 118.4452 111.4088 109.3642 112.1579 108.326 107.5026 107.9441 110.1427 112.9366 110.6085 108.1218 106.4467 108.3394 110.8311 110.3862 108.607 109.8852 107.6285 109.4409 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 22 22 1 1 6 6 7 7 1 1 1 5 5 5 7 7 7 1 1 5 5 6 6 4 4 11 11 4 4 4 10 10 10 4 4 16 16 17 17 2 2 4 4 7 7 13 13 7 7 7 9 9 9 8 8 14 14 8 8 8 10 10 10 3 3 3 6 6 1 1 1 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 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 8 8 8 8 9 9 9 9 13 13 13 13 13 13 10 10 10 10 14 14 14 14 14 14 15 15 15 15 15 5 6 7 10 11 10 11 10 11 12 16 17 12 16 17 12 16 17 2 8 2 8 2 8 9 18 9 18 19 20 21 19 20 21 3 15 3 15 3 15 9 13 9 13 10 14 10 14 23 24 25 23 24 25 5 18 5 18 26 27 28 26 27 28 29 30 31 29 30 -155.764 -33.8378 82.8193 -104.954 68.9607 134.9341 -51.1512 11.6505 -174.4348 53.3564 -64.5483 177.3055 169.8601 51.9554 -66.1909 -63.1615 178.9338 60.7875 -82.9346 96.2278 162.1366 -18.701 35.7547 -145.0829 -0.8098 176.3353 -174.3985 2.7467 70.4676 -48.4943 -168.6451 -115.8637 125.1744 5.0236 -51.094 134.2625 67.6029 -107.0406 -174.6862 10.6703 -166.3899 10.5261 14.4859 -168.5981 -2.7356 177.1782 -179.4289 0.485 120.0791 0.3583 -119.3594 -63.2126 177.0667 57.349 -4.4333 178.361 175.6475 -1.5582 120.5143 -0.4804 -122.0911 -59.5672 179.438 57.8273 -124.5887 -2.6076 117.3773 49.9488 171.9299 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 192.12659999999994 AuxInfo=1/0/N:14,11,15,13,10,6,9,5,12,8,7,4,3,2,1/CRV:5.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:31OO1O1CC3CC3C3C3C3CC3CCCHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s2s4;s7;s8;s5s9;s5;s3s6;s8;s9;s12;s6;s6;s10;s11;s11;s11;s1;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.101176 0.000000 2.704822 3.110789 0.000000 1.483525 2.434440 2.999089 0.000000 2.375380 3.737225 4.393827 1.527500 0.000000 2.502747 2.763850 2.442809 1.562329 2.580528 0.000000 2.449764 1.278882 3.504564 1.561071 2.593824 2.517233 0.000000 3.389721 2.403598 4.927819 2.626059 2.961641 3.819210 1.466599 0.000000 3.719226 3.622414 5.728830 2.935521 2.504505 4.242179 2.454054 1.390117 0.000000 3.304399 4.119992 5.489277 2.498569 1.367995 3.717183 2.856975 2.495136 1.468657 0.000000 3.031385 4.996748 4.846302 2.598600 1.507765 3.089533 3.978565 4.467962 3.897320 2.524932 0.000000 2.955036 2.624354 1.282008 2.577718 3.936749 1.537446 3.027909 4.490954 5.262356 5.008089 4.474178 0.000000 4.591007 2.878935 5.776839 3.992487 4.476042 5.036614 2.557344 1.514761 2.558311 3.909626 5.981711 5.403864 0.000000 5.118090 4.917628 7.210568 4.444601 3.838415 5.739966 3.862263 2.527983 1.514916 2.551408 5.064574 6.758094 3.002262 0.000000 4.423921 3.161949 2.442127 3.832120 5.121022 2.619510 3.914202 5.297372 6.187244 6.077371 5.691061 1.512729 5.973878 7.618242 0.000000 2.769181 3.834917 2.773182 2.179455 2.751994 1.106758 3.478552 4.690289 4.886908 4.061000 2.671125 2.139006 6.007557 6.358653 3.218704 0.000000 3.454818 2.952501 3.342036 2.200290 2.887409 1.103608 2.755382 3.879624 4.254220 3.801024 3.464500 2.186659 5.029519 5.667363 2.671992 1.791251 0.000000 4.189674 5.211588 6.466658 3.500226 2.129030 4.614836 3.951671 3.454222 2.196036 1.097369 2.733920 5.988506 4.753182 2.691959 7.056303 4.790050 4.640577 0.000000 3.635304 5.222293 4.866105 2.976574 2.183577 2.894475 4.364803 5.024695 4.568151 3.251623 1.108038 4.310383 6.521603 5.773866 5.343297 2.265542 3.072673 3.472079 0.000000 2.667080 5.204149 4.488299 2.790201 2.146263 3.268375 4.282835 4.921146 4.506770 3.254144 1.106486 4.400363 6.397864 5.715961 5.755398 2.694269 3.931575 3.537683 1.782434 0.000000 3.917266 5.880779 5.928441 3.534035 2.169018 4.150509 4.762000 4.971798 4.117161 2.654162 1.102870 5.564729 6.462649 5.014944 6.756110 3.745983 4.408657 2.398531 1.785605 1.794638 0.000000 1.014037 3.009803 1.789936 2.015822 3.217683 2.464517 2.782962 3.961469 4.531139 4.221313 3.764906 2.366078 4.997405 5.959210 3.833236 2.749955 3.511311 5.147933 4.167646 3.309525 4.740192 0.000000 4.950540 3.730889 6.395960 4.617538 4.979798 5.835474 3.324514 2.177365 2.893668 4.285255 6.447316 6.193923 1.106340 2.969680 6.886809 6.740683 5.950443 5.011958 7.124713 6.780348 6.830240 5.416572 0.000000 4.637217 2.398991 5.328208 4.131660 4.947857 4.965468 2.591509 2.152370 3.443586 4.646568 6.427881 5.016665 1.101483 4.082806 5.437286 6.004689 5.004672 5.593300 6.887420 6.744369 7.051406 4.820078 1.794010 0.000000 5.494991 3.548411 6.584964 4.687261 5.012560 5.592728 3.277509 2.184963 2.915625 4.299669 6.506265 6.047433 1.107597 3.017737 6.437644 6.577362 5.375254 5.022725 6.957543 7.065096 6.911955 5.922099 1.780932 1.785951 0.000000 5.279857 5.338650 7.520380 4.902156 4.372996 6.331931 4.313735 2.968968 2.166569 3.159265 5.555914 7.243118 3.220664 1.108629 8.202811 6.931330 6.416063 3.267424 6.396151 6.043931 5.476802 6.127467 2.798506 4.271256 3.431056 0.000000 5.824190 5.025952 7.648964 5.026626 4.613262 6.191082 4.165394 2.755332 2.182031 3.402199 5.917663 7.109304 2.743219 1.104517 7.786682 6.926352 5.981765 3.624832 6.516503 6.617815 5.938023 6.571359 2.779995 3.823905 2.380176 1.774102 0.000000 5.656114 5.747361 7.846287 4.931028 4.008893 6.155017 4.618351 3.429711 2.179462 2.642072 4.997149 7.336100 4.062736 1.103068 8.214821 6.636275 6.018429 2.330785 5.676754 5.747891 4.724989 6.563130 4.070772 5.132133 3.979066 1.783444 1.792242 0.000000 5.016258 4.008458 3.195382 4.282980 5.356095 2.835051 4.577007 5.916202 6.644421 6.364999 5.718912 2.169523 6.705877 8.067513 1.106779 3.177742 2.635854 7.252808 5.167246 5.861448 6.749642 4.516350 7.666721 6.272319 7.070415 8.747423 8.247368 8.546233 0.000000 4.989004 3.778803 2.568906 4.656994 6.031530 3.543074 4.683175 6.075054 7.060922 7.009600 6.570680 2.158499 6.617605 8.488158 1.100660 4.042724 3.745890 8.013721 6.259644 6.501795 7.658362 4.229958 7.470313 5.947540 7.140248 8.994892 8.645691 9.146842 1.807206 0.000000 4.694879 2.667697 3.123523 3.901621 5.170971 2.937189 3.574699 4.810697 5.802149 5.915992 5.976812 2.138683 5.295122 7.140793 1.104955 3.781092 2.720892 6.920567 5.695999 6.189843 6.987941 4.236308 6.271800 4.713738 5.638734 7.764176 7.167342 7.790324 1.785102 1.800265 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13238 0.85938 0.94507 0.93580 1.12990 1.27689 1.01690 0.32859 0.49434 0.32231 1.13253 0.85914 0.97352 0.87673 1.18919 1.18557 0.98897 0.32566 0.33498 0.37279 1.13253 0.85917 0.97105 0.88476 1.17751 1.14313 1.04838 0.41181 0.40938 0.22940 1.17448 0.81372 0.73524 0.62938 0.87550 0.88840 0.74664 0.11850 0.12047 -0.01213 1.17446 0.81385 0.76171 0.36249 0.92185 0.88654 0.73686 -0.21966 -0.14062 0.14021 1.17424 0.81413 0.72289 0.68543 0.86200 0.92050 0.90545 0.10917 0.22024 0.20727 1.17462 0.81364 0.78887 0.36358 0.90722 0.88220 0.67542 0.00012 0.06616 0.20039 1.17435 0.81385 0.74631 0.47207 0.89173 0.90236 0.79832 -0.03320 -0.07530 0.21016 1.17448 0.81383 0.76217 0.43677 0.91137 0.90953 0.72472 -0.14371 -0.15691 0.16821 1.17437 0.81394 0.74740 0.58986 0.93271 0.89887 0.79237 0.21012 0.21469 0.26971 1.17417 0.81429 0.72227 0.73963 0.93835 0.87240 0.92917 0.26726 0.15410 0.23063 1.17478 0.81380 0.80304 0.33433 0.80448 0.75047 0.83978 0.07197 0.08888 -0.01750 1.17417 0.81431 0.72065 0.73106 0.94593 0.87549 0.91544 0.25539 0.16545 0.21103 1.17418 0.81429 0.72294 0.74224 0.87297 0.93993 0.92467 0.15357 0.22785 0.24259 1.17419 0.81429 0.72845 0.72071 0.92714 0.90594 0.90894 0.21900 0.18325 0.20401 0.50648 0.22573 0.51053 0.24593 0.51621 0.24543 0.50794 0.26743 0.50230 0.22796 0.51062 0.25958 0.45476 0.17835 0.50750 0.26728 0.50543 0.21927 0.50756 0.27080 0.50334 0.24774 0.50785 0.25672 0.51120 0.25826 0.50521 0.26854 0.50577 0.23971 0.49940 0.22841 -2.9830 1.3598 -4.0414 5.2038 -80.8971 -87.4561 -91.4725 2.7542 -8.2338 -2.5773 5.7115 -0.8475 -4.8640 2.7542 -8.2338 -2.5773 -19.6490 36.0954 33.4987 -1.1231 0.4961 -12.4735 13.3930 2.0028 6.2619 4.9535 -2624.5887 -1290.1962 -382.9676 -47.8891 -16.5317 -23.5925 32.3307 55.6203 36.4979 -632.0935 -510.8439 -284.0307 15.2922 24.7306 -1.1701 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 0 192.12659999999994 AuxInfo=1/0/N:14,11,15,13,10,6,9,5,12,8,7,4,3,2,1/CRV:5.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:31OO1O1CC3CC3C3C3C3CC3CCCHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s2s4;s7;s8;s5s9;s5;s3s6;s8;s9;s12;s6;s6;s10;s11;s11;s11;s1;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.098546 0.000000 2.695690 3.104089 0.000000 1.483024 2.432195 2.988880 0.000000 2.376445 3.734732 4.382711 1.527041 0.000000 2.501880 2.760146 2.432428 1.561880 2.578824 0.000000 2.449644 1.278478 3.497664 1.560969 2.592967 2.516279 0.000000 3.395339 2.404995 4.924394 2.631177 2.966910 3.822158 1.469426 0.000000 3.720313 3.619777 5.719435 2.935552 2.506728 4.240875 2.451462 1.388828 0.000000 3.303841 4.115442 5.476502 2.495650 1.366567 3.712947 2.853082 2.496993 1.470816 0.000000 3.033761 4.993844 4.834961 2.598416 1.508133 3.087256 3.978031 4.473723 3.900628 2.525493 0.000000 2.949833 2.620589 1.272607 2.574566 3.932861 1.535918 3.025977 4.491913 5.258761 5.001866 4.469675 0.000000 4.592405 2.869702 5.764105 3.993566 4.483429 5.032404 2.554559 1.517121 2.569421 3.919959 5.989658 5.394084 0.000000 5.119775 4.932727 7.207557 4.441275 3.822238 5.733350 3.871177 2.544325 1.513620 2.530357 5.042530 6.757774 3.054058 0.000000 4.417925 3.155721 2.433668 3.829415 5.118410 2.618699 3.911151 5.296353 6.183557 6.072097 5.687950 1.512017 5.959144 7.620087 0.000000 2.770146 3.831848 2.765283 2.179144 2.749344 1.106813 3.477828 4.693649 4.885653 4.056258 2.667138 2.138733 6.005206 6.345906 3.219011 0.000000 3.454175 2.946946 3.331513 2.200287 2.886772 1.103619 2.753061 3.880551 4.252499 3.797196 3.463485 2.185574 5.023368 5.658359 2.672209 1.791007 0.000000 4.190444 5.207598 6.455242 3.498707 2.128847 4.612398 3.948286 3.454487 2.196320 1.098017 2.736321 5.983909 4.764290 2.655359 7.052943 4.787056 4.638654 0.000000 3.651445 5.226217 4.873546 2.985689 2.183417 2.905682 4.368778 5.028686 4.564719 3.243470 1.108150 4.322601 6.526034 5.740757 5.354793 2.279748 3.078640 3.461031 0.000000 2.666306 5.193855 4.463005 2.782739 2.147131 3.249779 4.278527 4.929297 4.516215 3.261902 1.106326 4.378596 6.407055 5.708155 5.733286 2.670606 3.914918 3.551262 1.782990 0.000000 3.910210 5.878268 5.913621 3.532079 2.169095 4.151739 4.760823 4.976510 4.120819 2.656496 1.102894 5.561199 6.472508 4.986711 6.757448 3.745363 4.416127 2.403855 1.785538 1.794316 0.000000 1.014119 3.010670 1.781873 2.016203 3.217858 2.462922 2.786222 3.969664 4.533726 4.220779 3.764241 2.360542 4.998983 5.966226 3.826293 2.749111 3.509856 5.148424 4.183509 3.300240 4.731595 0.000000 4.917951 3.681069 6.333551 4.599032 4.990458 5.809210 3.296706 2.179510 2.935303 4.318761 6.459331 6.144450 1.106123 3.089866 6.833140 6.718969 5.932590 5.057754 7.133096 6.785987 6.852121 5.373519 0.000000 4.647865 2.369540 5.312013 4.121824 4.942342 4.936046 2.576399 2.150257 3.446462 4.644918 6.422478 4.986483 1.101644 4.129351 5.388670 5.980155 4.959900 5.593195 6.872318 6.745756 7.049133 4.830545 1.789808 0.000000 5.507280 3.580320 6.605416 4.707551 5.026146 5.621504 3.300121 2.188779 2.911033 4.303087 6.520182 6.077875 1.106048 3.030135 6.473615 6.603525 5.407447 5.019377 6.973187 7.079338 6.922879 5.942051 1.784023 1.785429 0.000000 5.281062 5.633085 7.624384 4.861645 4.093867 6.271483 4.504370 3.265256 2.161729 2.807553 5.137529 7.315142 3.814086 1.107790 8.321610 6.766549 6.339038 2.674109 5.975662 5.693357 4.923869 6.197513 3.588670 4.875225 3.951931 0.000000 5.676377 5.017325 7.582356 5.034763 4.679913 6.300975 4.151320 2.691493 2.190553 3.484417 6.002266 7.153647 2.600088 1.099926 7.905708 7.035956 6.201492 3.740134 6.677674 6.619756 6.033320 6.430406 2.470009 3.696638 2.388370 1.787464 0.000000 5.808920 5.545418 7.813835 4.942943 4.128736 6.068403 4.491464 3.279134 2.167518 2.802045 5.201160 7.223518 3.828002 1.107641 7.992099 6.620839 5.824514 2.640097 5.766822 6.020860 5.019874 6.665452 4.028388 4.872514 3.555267 1.774506 1.789800 0.000000 5.012989 4.006179 3.183746 4.284624 5.358587 2.837423 4.578916 5.921305 6.647580 6.365942 5.719466 2.168326 6.698243 8.071340 1.106859 3.179180 2.642092 7.256026 5.181189 5.839657 6.757848 4.509810 7.627845 6.223869 7.114627 8.791668 8.442658 8.313284 0.000000 4.980048 3.768176 2.563402 4.652025 6.027345 3.542386 4.676179 6.069243 7.053219 7.001860 6.567644 2.158025 6.595462 8.488834 1.100654 4.045203 3.746247 8.008240 6.274316 6.479777 7.657944 4.220146 7.399851 5.897229 7.169444 9.160305 8.712235 8.935287 1.807023 0.000000 4.689832 2.662977 3.118343 3.897854 5.166026 2.933415 3.571294 4.808088 5.796512 5.908270 5.970852 2.138539 5.279313 7.144243 1.104975 3.777713 2.715294 6.914008 5.699998 6.168083 6.987303 4.232555 6.221189 4.657351 5.677116 7.943219 7.315672 7.491996 1.785187 1.800553 0.000000 0.9257831 0.4657301 0.3552799 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= 178 178 179 179 179 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 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 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 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= 7503 NPrTT= 38038 LenC2= 7026 LenP2D= 23543. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 5.34D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 178 178 179 179 179 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -691.274744512245 -691.391925675972 -0.117181163727 -691.459061359356 -0.067135683385 -690.059269226552 1.399792132805 -691.460998730567 -1.401729504015 -691.508520058334 -0.047521327768 -691.626368732342 -0.117848674008 -691.638565315600 -0.012196583258 -691.640389077830 -0.001823762231 -691.640778318380 -0.000389240549 -691.640787939208 -0.000009620829 -691.640790861525 -0.000002922317 -691.640907023741 -0.000116162215 -691.640906891419 0.000000132322 -691.640907143141 -0.000000251722 -691.640907258954 -0.000000115813 -691.640907302828 -0.000000043874 -691.640907303672 -0.000000000844 -691.640907303874 -0.000000000203 -691.640907303892 -0.000000000017 -691.640907303896 -0.000000000004 -691.640907304 21 6.882188846063e+02 -3.676316914401e+03 1.265399614559e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 939524096 MDV= 800734398 LenX= 800734398 LenY= 800700833 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.17359399e+00 5.34979153e-01 -1.59000311e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000226866 -0.000155335 -0.000224653 0.000018964 0.000212442 -0.000016670 -0.003656636 -0.001041856 -0.010245309 0.000211909 -0.000082562 0.000080750 0.000040394 0.000044683 0.000045834 0.000604564 -0.000343274 0.001039225 0.000193993 -0.000077080 -0.000006654 -0.000024862 0.000000007 -0.000063387 -0.000022301 -0.000019627 -0.000027254 -0.000023826 -0.000025378 -0.000064146 0.000003723 0.000010258 -0.000012723 0.002268600 0.001172152 0.008548270 0.000009017 -0.000013650 -0.000001049 0.000001839 -0.000010866 0.000000971 -0.000028861 0.000378117 0.000910668 -0.000002937 0.000054231 -0.000016559 0.000097737 -0.000065214 -0.000020506 0.000004004 -0.000005455 0.000010202 -0.000065489 0.000023204 -0.000041805 0.000049823 -0.000015792 -0.000029664 -0.000000344 0.000005328 0.000069217 0.000191589 -0.000064810 0.000030126 0.000026391 -0.000004895 0.000011652 -0.000002376 -0.000004006 -0.000021167 -0.000015607 0.000006960 0.000008652 -0.000002673 0.000031194 -0.000000704 0.000005100 -0.000019287 0.000034817 0.000001398 -0.000023993 -0.000025992 -0.000014855 0.000074123 0.000025255 0.000000676 -0.000012176 -0.000018705 -0.000095820 -0.000027443 0.000021308 0.010245309 0.001473572 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -691.641224040000 -691.641230478962 -0.000006438962 -691.641230359146 0.000000119816 -691.641230501444 -0.000000142297 -691.641230505059 -0.000000003615 -691.641230506168 -0.000000001110 -691.641230506330 -0.000000000161 -691.641230506313 0.000000000017 -691.641230506345 -0.000000000032 -691.641230506 9 6.882529006729e+02 -3.677326248075e+03 1.265886157377e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 939524096 MDV= 800734398 LenX= 800734398 LenY= 800700833 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= 16653 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 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 -18.760755 -18.755732 -18.748784 -10.002067 -9.981480 -9.976924 -9.939082 -9.929646 -9.919527 -9.918393 -9.913142 -9.905211 -9.899921 -9.897284 -9.888259 -0.961562 -0.946205 -0.913476 -0.781580 -0.736133 -0.707759 -0.681287 -0.663557 -0.648006 -0.610002 -0.594194 -0.528741 -0.513116 -0.489609 -0.472356 -0.441582 -0.424245 -0.418797 -0.407029 -0.403256 -0.393333 -0.376388 -0.373651 -0.370612 -0.366629 -0.364456 -0.357609 -0.353987 -0.352997 -0.344449 -0.334878 -0.327925 -0.313201 -0.308425 -0.301275 -0.281165 -0.274580 -0.234589 -0.208214 -0.201925 -0.195493 -0.111864 -0.065278 -0.024132 0.025835 0.076475 0.082164 0.091553 0.092639 0.106968 0.111170 0.121102 0.124815 0.129055 0.131314 0.139143 0.142101 0.149795 0.154198 0.162176 0.163784 0.169459 0.176010 0.180698 0.184642 0.195317 0.204376 0.213138 0.222398 0.225168 0.228925 0.244255 0.247298 0.256454 0.260598 0.274106 0.282359 0.285318 0.288795 0.297346 0.310458 0.317691 0.331821 0.347014 0.353187 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3.064511 3.021773 2.954374 2.971138 3.018203 2.959558 2.757920 2.851821 2.569060 2.639798 2.683691 2.778978 2.666426 2.626310 2.768316 2.695401 2.660909 2.864974 2.797969 2.623084 2.825402 2.869446 2.715307 3.107101 2.660654 2.647862 2.899892 3.064029 5.164342 5.185069 5.276482 57.415138 57.413766 57.410230 57.407318 57.400948 57.384090 57.394946 57.386180 57.387514 57.400318 57.402482 57.390639 105.844712 105.845656 105.840472 6.882529006729D+02 PT6451.500S Thu Feb 1 17:58:05 2018 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 O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.441562 -0.239106 -0.267131 -0.090203 0.562321 -0.621325 0.127767 0.099363 0.399541 -0.644037 -0.842275 0.335964 -0.808925 -0.815226 -0.785915 0.267788 0.243541 0.238355 0.224631 0.269743 0.229805 0.366888 0.225215 0.275301 0.221640 0.248918 0.235430 0.230538 0.226251 0.254522 0.272184 0.00000 -9.97692 -9.93908 -9.92965 -9.91953 -9.91839 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168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 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 -18.76075 -18.75573 -18.74878 -10.00207 -9.98148 -9.97692 -9.93908 -9.92965 -9.91953 -9.91839 -9.91314 -9.90521 -9.89992 -9.89728 -9.88826 -0.96156 -0.94620 -0.91348 -0.78158 -0.73613 -0.70776 -0.68129 -0.66356 -0.64801 -0.61000 -0.59419 -0.52874 -0.51312 -0.48961 -0.47236 -0.44158 -0.42425 -0.41880 -0.40703 -0.40326 -0.39333 -0.37639 -0.37365 -0.37061 -0.36663 -0.36446 -0.35761 -0.35399 -0.35300 -0.34445 -0.33488 -0.32792 -0.31320 -0.30843 -0.30128 -0.28116 -0.27458 -0.23459 -0.20821 -0.20192 -0.19549 -0.11186 -0.06528 -0.02413 0.02584 0.07648 0.08216 0.09155 0.09264 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13238 0.85938 0.94496 0.93557 1.12857 1.28016 1.01546 0.32654 0.49629 0.32193 1.13253 0.85914 0.97347 0.87653 1.18889 1.18826 0.98709 0.32576 0.33591 0.37215 1.13251 0.85918 0.97035 0.88075 1.17911 1.14248 1.05486 0.40977 0.40751 0.22529 1.17448 0.81372 0.73517 0.62877 0.87569 0.88917 0.74616 0.11890 0.12364 -0.01356 1.17445 0.81385 0.76087 0.36367 0.92234 0.88736 0.73718 -0.21582 -0.13962 0.14513 1.17424 0.81414 0.72287 0.68488 0.86277 0.92007 0.90611 0.10979 0.22018 0.20852 1.17462 0.81364 0.78930 0.36645 0.90634 0.88322 0.67325 0.00123 0.06479 0.19866 1.17436 0.81386 0.74655 0.47409 0.89034 0.90269 0.79584 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H H H H H -0.441239 -0.239738 -0.261833 -0.092129 0.550590 -0.623549 0.128489 0.075544 0.378787 -0.578947 -0.842804 0.336414 -0.825196 -0.832199 -0.786648 0.268181 0.243621 0.236236 0.224625 0.269295 0.229394 0.366858 0.231136 0.277694 0.223788 0.243480 0.252389 0.235957 0.225990 0.254060 0.271754 0.00000 -1.17005187e+00 5.92430834e-01 -1.59915597e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9740 1.5058 -4.0646 5.2567 -80.6844 -87.4823 -91.5282 2.4280 -7.7387 -2.4918 5.8806 -0.9173 -4.9633 2.4280 -7.7387 -2.4918 -20.0838 37.1894 31.6741 -0.9151 3.2084 -13.4926 13.4789 3.0320 7.8626 4.4039 -2613.5911 -1294.4875 -379.5166 -50.1996 -8.7592 -20.0659 23.5114 63.1903 28.1901 -633.2535 -507.9679 -285.3347 15.5488 19.7380 -3.1988 0 -691.6412305 4.899E-9 7.612E-6 4.3720779,-0.6820207,-3.6900572,1.8051655,-5.7535282,-1.8526014 C01 [X(C12H16O3)] -1.1700519 0.5924308 -1.599156 @ -0.000002914 -0.000006985 -0.000028312 -0.000000736 0.000002796 -0.000000496 0.000002212 0.000003525 0.000005258 -0.000005928 0.000012701 0.000051000 -0.000006333 -0.000006316 -0.000009647 0.000015504 -0.000000632 -0.000011216 0.000002296 -0.000005059 -0.000005509 0.000003553 -0.000001482 -0.000004522 -0.000002875 -0.000006488 0.000005476 0.000003789 0.000005236 -0.000003801 0.000001867 0.000002149 0.000006101 -0.000008963 0.000001155 -0.000017406 0.000001146 -0.000000267 0.000006496 0.000003109 0.000005648 0.000005014 0.000002779 0.000004967 0.000006353 -0.000003461 0.000002571 0.000001820 -0.000001543 0.000001659 0.000001537 -0.000002879 -0.000003082 0.000001822 -0.000003951 -0.000000291 -0.000001657 -0.000003065 -0.000001064 -0.000001609 -0.000003419 -0.000000474 0.000000564 0.000001198 0.000001880 0.000003805 -0.000000169 -0.000001309 -0.000002141 0.000001801 -0.000001056 -0.000000537 0.000004988 -0.000003141 -0.000002752 -0.000000597 -0.000005070 -0.000001703 0.000000192 -0.000005533 -0.000002074 0.000000242 -0.000005134 -0.000001981 -0.000000126 0.000003472 0.000000128 0.000001107 0.000003403 -0.000000231 0.000001175 0.000002219 0.000000218 192.12659999999994 AuxInfo=1/0/N:14,11,15,13,10,6,9,5,12,8,7,4,3,2,1/CRV:5.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:31OO1O1CC3CC3C3C3C3CC3CCCHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s2s4;s7;s8;s5s9;s5;s3s6;s8;s9;s12;s6;s6;s10;s11;s11;s11;s1;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000241780 EM64L-G09RevD.01 1-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H16O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 192.12659999999994 0 1 AuxInfo=1/0/N:14,11,15,13,10,6,9,5,12,8,7,4,3,2,1/CRV:5.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:31OO1O1CC3CC3C3C3C3CC3CCCHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s2s4;s7;s8;s5s9;s5;s3s6;s8;s9;s12;s6;s6;s10;s11;s11;s11;s1;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3273.inp" -scrdir="/scratch/" chk=000241780-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 000241780 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000124 0.000039 0.091700 0.018845 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.842728e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1031.5459785538 182 424 182 56 56 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 0 192.12659999999994 AuxInfo=1/0/N:14,11,15,13,10,6,9,5,12,8,7,4,3,2,1/CRV:5.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:31OO1O1CC3CC3C3C3C3CC3CCCHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s2s4;s7;s8;s5s9;s5;s3s6;s8;s9;s12;s6;s6;s10;s11;s11;s11;s1;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.098545 0.000000 2.695690 3.104089 0.000000 1.483023 2.432195 2.988881 0.000000 2.376445 3.734732 4.382711 1.527040 0.000000 2.501880 2.760146 2.432428 1.561880 2.578824 0.000000 2.449643 1.278478 3.497664 1.560969 2.592967 2.516279 0.000000 3.395338 2.404994 4.924394 2.631176 2.966910 3.822158 1.469426 0.000000 3.720312 3.619776 5.719435 2.935552 2.506728 4.240874 2.451462 1.388828 0.000000 3.303841 4.115441 5.476502 2.495650 1.366567 3.712947 2.853081 2.496992 1.470815 0.000000 3.033761 4.993844 4.834961 2.598416 1.508133 3.087256 3.978031 4.473723 3.900628 2.525493 0.000000 2.949833 2.620589 1.272607 2.574567 3.932860 1.535918 3.025976 4.491913 5.258761 5.001866 4.469675 0.000000 4.592404 2.869702 5.764105 3.993565 4.483428 5.032404 2.554559 1.517121 2.569421 3.919958 5.989658 5.394084 0.000000 5.119775 4.932728 7.207558 4.441275 3.822238 5.733351 3.871178 2.544326 1.513620 2.530357 5.042530 6.757774 3.054058 0.000000 4.417924 3.155721 2.433669 3.829416 5.118410 2.618699 3.911151 5.296353 6.183557 6.072097 5.687950 1.512018 5.959144 7.620087 0.000000 2.770146 3.831848 2.765284 2.179144 2.749344 1.106813 3.477828 4.693648 4.885653 4.056258 2.667138 2.138733 6.005206 6.345907 3.219012 0.000000 3.454174 2.946946 3.331513 2.200287 2.886772 1.103619 2.753061 3.880551 4.252499 3.797196 3.463485 2.185573 5.023368 5.658359 2.672209 1.791007 0.000000 4.190444 5.207599 6.455243 3.498707 2.128848 4.612398 3.948287 3.454488 2.196321 1.098018 2.736322 5.983909 4.764290 2.655358 7.052944 4.787057 4.638655 0.000000 3.651445 5.226217 4.873546 2.985689 2.183418 2.905682 4.368778 5.028685 4.564719 3.243470 1.108150 4.322601 6.526033 5.740757 5.354793 2.279747 3.078640 3.461031 0.000000 2.666305 5.193855 4.463004 2.782738 2.147131 3.249779 4.278527 4.929296 4.516215 3.261902 1.106327 4.378596 6.407055 5.708155 5.733286 2.670605 3.914918 3.551262 1.782990 0.000000 3.910210 5.878268 5.913622 3.532079 2.169095 4.151738 4.760823 4.976509 4.120818 2.656496 1.102894 5.561198 6.472507 4.986711 6.757448 3.745363 4.416127 2.403855 1.785538 1.794317 0.000000 1.014119 3.010671 1.781873 2.016203 3.217858 2.462923 2.786222 3.969664 4.533726 4.220779 3.764242 2.360542 4.998984 5.966227 3.826293 2.749112 3.509857 5.148425 4.183509 3.300239 4.731595 0.000000 4.917951 3.681069 6.333552 4.599033 4.990458 5.809210 3.296706 2.179510 2.935303 4.318760 6.459331 6.144449 1.106123 3.089866 6.833140 6.718969 5.932590 5.057755 7.133096 6.785987 6.852121 5.373520 0.000000 4.647865 2.369540 5.312014 4.121824 4.942341 4.936046 2.576399 2.150257 3.446461 4.644918 6.422478 4.986483 1.101644 4.129351 5.388670 5.980155 4.959900 5.593195 6.872318 6.745755 7.049132 4.830545 1.789807 0.000000 5.507279 3.580320 6.605416 4.707551 5.026146 5.621504 3.300121 2.188779 2.911033 4.303086 6.520182 6.077874 1.106048 3.030135 6.473615 6.603525 5.407447 5.019377 6.973186 7.079337 6.922878 5.942051 1.784022 1.785428 0.000000 5.281062 5.633085 7.624384 4.861645 4.093867 6.271484 4.504370 3.265257 2.161729 2.807554 5.137530 7.315142 3.814085 1.107791 8.321610 6.766549 6.339038 2.674109 5.975662 5.693357 4.923869 6.197513 3.588670 4.875225 3.951931 0.000000 5.676377 5.017325 7.582356 5.034764 4.679913 6.300976 4.151321 2.691494 2.190554 3.484417 6.002267 7.153647 2.600088 1.099927 7.905709 7.035956 6.201493 3.740134 6.677674 6.619757 6.033320 6.430407 2.470010 3.696638 2.388370 1.787464 0.000000 5.808920 5.545419 7.813835 4.942943 4.128736 6.068403 4.491465 3.279135 2.167519 2.802045 5.201160 7.223518 3.828002 1.107641 7.992099 6.620839 5.824514 2.640097 5.766822 6.020860 5.019873 6.665452 4.028388 4.872514 3.555267 1.774507 1.789800 0.000000 5.012989 4.006180 3.183747 4.284625 5.358587 2.837423 4.578916 5.921305 6.647581 6.365942 5.719466 2.168326 6.698243 8.071340 1.106859 3.179180 2.642093 7.256026 5.181190 5.839657 6.757848 4.509811 7.627845 6.223869 7.114626 8.791668 8.442659 8.313284 0.000000 4.980048 3.768176 2.563402 4.652025 6.027345 3.542386 4.676179 6.069243 7.053219 7.001860 6.567644 2.158025 6.595463 8.488835 1.100653 4.045203 3.746246 8.008241 6.274316 6.479776 7.657944 4.220147 7.399852 5.897230 7.169444 9.160305 8.712235 8.935288 1.807022 0.000000 4.689831 2.662977 3.118343 3.897854 5.166026 2.933416 3.571295 4.808088 5.796513 5.908270 5.970852 2.138539 5.279314 7.144243 1.104975 3.777713 2.715294 6.914009 5.699998 6.168082 6.987303 4.232555 6.221189 4.657352 5.677116 7.943219 7.315673 7.491997 1.785187 1.800553 0.000000 C12H16O3 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 0 192.12659999999994 AuxInfo=1/0/N:14,11,15,13,10,6,9,5,12,8,7,4,3,2,1/CRV:5.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:31OO1O1CC3CC3C3C3C3CC3CCCHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s2s4;s7;s8;s5s9;s5;s3s6;s8;s9;s12;s6;s6;s10;s11;s11;s11;s1;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9257832 0.4657301 0.3552799 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= 7503 NPrTT= 38038 LenC2= 7026 LenP2D= 23543. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 5.34D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 178 178 178 179 179 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -691.275959550924 -691.393950905628 -0.117991354704 -691.467005280455 -0.073054374827 -690.013639575790 1.453365704664 -691.458515147442 -1.444875571651 -691.536407677435 -0.077892529993 -691.617607468128 -0.081199790693 -691.639539023925 -0.021931555797 -691.640757429665 -0.001218405740 -691.641116341727 -0.000358912062 -691.641128032860 -0.000011691133 -691.641131276244 -0.000003243384 -691.641208690221 -0.000077413976 -691.641208632462 0.000000057759 -691.641208821199 -0.000000188737 -691.641208959231 -0.000000138032 -691.641209011157 -0.000000051926 -691.641209011974 -0.000000000816 -691.641209012129 -0.000000000155 -691.641209012086 0.000000000042 -691.641209012157 -0.000000000070 -691.641209012 21 6.882530222017e+02 -3.677326384576e+03 1.265886174808e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854155. IVT= 120472 IEndB= 120472 NGot= 939524096 MDV= 800734094 LenX= 800734094 LenY= 800700529 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= 16653 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= 939523600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141742804. 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= 16653 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= 7.35D-15 1.04D-09 XBig12= 4.16D+02 1.52D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 7.35D-15 1.04D-09 XBig12= 1.89D+02 2.77D+00. 93 vectors produced by pass 2 Test12= 7.35D-15 1.04D-09 XBig12= 2.35D-01 4.76D-02. 93 vectors produced by pass 3 Test12= 7.35D-15 1.04D-09 XBig12= 6.82D-05 7.67D-04. 53 vectors produced by pass 4 Test12= 7.35D-15 1.04D-09 XBig12= 6.07D-09 1.14D-05. 3 vectors produced by pass 5 Test12= 7.35D-15 1.04D-09 XBig12= 6.80D-13 9.68D-08. 2 vectors produced by pass 6 Test12= 7.35D-15 1.04D-09 XBig12= 6.11D-16 2.45D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 430 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 180.546 -3.716 152.033 1.962 -2.061 100.041 316.307 -34.164 312.913 19.422 -2.882 190.680 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1821S Thu Feb 1 18:05:51 2018 -18.76076 -18.75573 -18.74879 -10.00207 -9.98148 -9.97693 -9.93907 -9.92965 -9.91953 -9.91838 -9.91314 -9.90520 -9.89992 -9.89728 -9.88826 -0.96156 -0.94621 -0.91348 -0.78158 -0.73613 -0.70776 -0.68128 -0.66356 -0.64800 -0.61000 -0.59419 -0.52874 -0.51311 -0.48961 -0.47236 -0.44158 -0.42425 -0.41880 -0.40703 -0.40325 -0.39333 -0.37639 -0.37365 -0.37061 -0.36663 -0.36446 -0.35761 -0.35399 -0.35299 -0.34445 -0.33488 -0.32792 -0.31320 -0.30842 -0.30128 -0.28117 -0.27458 -0.23459 -0.20822 -0.20192 -0.19549 -0.11187 -0.06528 -0.02414 0.02583 0.07647 0.08217 0.09157 0.09264 0.10697 0.11117 0.12110 0.12482 0.12906 0.13131 0.13915 0.14211 0.14980 0.15420 0.16218 0.16378 0.16946 0.17601 0.18070 0.18464 0.19532 0.20437 0.21315 0.22239 0.22517 0.22892 0.24426 0.24729 0.25644 0.26060 0.27411 0.28237 0.28532 0.28880 0.29734 0.31047 0.31774 0.33183 0.34703 0.35324 0.35681 0.37483 0.38012 0.39061 0.40579 0.41375 0.42340 0.43365 0.44352 0.44968 0.45657 0.46941 0.48160 0.48615 0.48940 0.50542 0.52012 0.52915 0.54328 0.54937 0.56694 0.59240 0.62613 0.63832 0.68446 0.69699 0.73071 0.73535 0.76635 0.77212 0.80666 0.83070 0.83899 0.85979 0.86932 0.88744 0.90107 0.91140 0.94313 0.95840 0.99160 0.99642 1.01376 1.01964 1.03489 1.06748 1.08003 1.09127 1.09441 1.11001 1.11891 1.12425 1.13626 1.14540 1.15283 1.15650 1.19246 1.22959 1.25176 1.26021 1.31455 1.33802 1.35874 1.38256 1.68843 1.69423 1.82056 22.32753 22.43946 22.53446 22.59239 22.61268 22.61927 22.62832 22.63093 22.64063 22.68132 22.72283 22.78441 41.53896 41.55452 41.58304 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 O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.441226 -0.239743 -0.261845 -0.091833 0.550765 -0.623753 0.128371 0.075358 0.379008 -0.579222 -0.842839 0.336407 -0.825124 -0.832239 -0.786569 0.268206 0.243632 0.236285 0.224619 0.269297 0.229391 0.366843 0.231142 0.277696 0.223774 0.243478 0.252402 0.235941 0.225981 0.254046 0.271749 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 O O O C C C C C C C C C C C C -0.074383 -0.239743 -0.261845 -0.091833 0.550765 -0.111914 0.128371 0.075358 0.379008 -0.342937 -0.119532 0.336407 -0.092511 -0.100418 -0.034793 0.00000 -1.06150673e+00 7.28100842e-01 -1.61874444e+00 1.80546457e+02 -3.71605518e+00 1.52033075e+02 1.96181855e+00 -2.06068603e+00 1.00040760e+02 -10.7102 -2.6114 -0.0008 -0.0004 -0.0003 9.5829 34.3381 69.9640 86.2686 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 34.3238 69.9639 86.2660 90.7090 116.9442 124.5207 134.6588 150.1343 169.2558 198.6285 234.2875 240.5771 272.4262 290.1323 304.5748 319.1410 335.6885 354.4083 373.8266 426.8087 455.4636 489.9816 544.2629 553.0385 584.6528 595.9048 604.2483 681.7152 700.5184 759.2923 809.2441 829.7154 871.1378 880.9719 925.8267 948.6168 985.7857 998.3329 1009.3533 1017.9912 1025.0084 1042.2409 1046.4346 1050.6515 1103.6570 1114.8369 1176.4627 1205.4646 1223.4505 1273.9526 1301.8217 1323.6680 1367.1006 1367.6670 1386.7826 1391.6711 1395.6928 1424.0507 1431.2496 1442.5384 1454.8716 1456.2109 1460.6804 1465.2669 1471.1172 1476.7651 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0.6566 0.7548 0.3667 1.9872 1.2450 1.7065 1.0523 0.6223 1.0035 1.1645 0.8979 1.4913 1.4273 0.9001 0.9868 1.4389 1.0209 1.1108 1.7258 2.2707 1.4237 1.8142 1.6369 3.5627 1.8437 2.8976 1.6128 1.7736 1.4160 1.5286 1.4238 1.6481 1.3912 1.3415 1.3906 1.3217 1.3212 1.3287 1.3924 1.3835 1.3769 11.9285 8.0872 10.6107 11.2995 5.3838 5.4156 5.4258 5.4491 5.6404 5.9710 5.9722 6.0366 6.1043 6.1318 6.1771 6.2170 6.2142 6.2742 6.3360 6.2387 3.4750 0.4587 1.0751 3.5689 3.0973 1.1670 2.1762 3.5696 1.7387 0.7134 4.7536 0.7439 3.6871 1.6371 5.1279 4.8479 11.5552 3.5924 18.1178 1.1561 5.2732 18.5877 6.7163 3.2986 9.3557 5.5476 9.6056 27.3402 86.9983 7.1480 2.3047 12.8317 1.1325 10.7314 8.7672 15.3075 1.5129 17.9365 33.2531 14.3628 28.4294 8.9330 5.5866 1.4969 3.9244 12.8947 70.6962 0.7746 13.0074 1.9375 124.8105 35.4595 90.6952 27.7179 23.4771 35.5591 37.6086 62.9998 68.2968 17.1958 5.0878 10.7303 15.0657 20.6005 13.1597 40.0699 5.9087 223.3804 74.9451 14.5938 60.4439 22.9677 14.0811 32.0972 4.1166 8.2451 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