Gaussian 09 GINC-KIMIK2019 CBGUSER 000033060 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 216.15129999999988 0 1 AuxInfo=1/0/N:17,5,6,12,13,15,16,7,8,9,11,14,10,4,3,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.2,16.1/rA:33O1ONN2CCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s3s5;s3s6;s4;s1s9;s10;s11;s11;s2;s12s14;s13s14;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s12;s13;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30500.inp" -scrdir="/scratch/" chk=000033060.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000033060 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 3 3 3 4 5 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 16 17 17 17 10 14 17 4 7 8 9 6 7 18 19 8 20 21 22 23 24 25 10 26 11 12 13 15 27 16 28 15 16 29 30 31 32 33 1.2221 1.3611 1.4267 1.3428 1.4605 1.4593 1.2866 1.5216 1.5246 1.0958 1.0951 1.5162 1.0971 1.0941 1.097 1.0948 1.0945 1.0968 1.4912 1.1042 1.4789 1.3827 1.3827 1.3949 1.0852 1.3948 1.0859 1.3948 1.3949 1.0847 1.0866 1.095 1.0953 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 14 4 4 7 3 6 6 6 7 7 18 5 5 5 8 8 20 3 3 3 5 5 22 3 3 3 6 6 24 4 4 10 1 1 9 10 10 12 11 11 15 11 11 16 2 2 15 12 12 14 13 13 14 2 2 2 31 31 32 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 17 7 8 8 9 7 18 19 18 19 19 8 20 21 20 21 21 5 22 23 22 23 23 6 24 25 24 25 25 10 26 26 9 11 11 12 13 13 15 27 27 16 28 28 15 16 16 14 29 29 14 30 30 31 32 33 32 33 33 117.0689 117.1585 118.1936 106.9091 112.3547 105.4498 110.5655 110.7186 110.2918 111.8839 107.9517 104.3323 109.6367 112.1983 110.2486 112.4472 107.9534 105.1833 111.0566 111.3013 109.7152 111.4462 108.1454 102.3834 112.8228 110.9149 111.2873 110.6853 108.6698 118.0787 126.4247 115.4965 116.6507 123.2427 120.1051 119.1133 119.1211 121.7656 119.1206 122.79 118.0891 119.116 121.9015 118.9826 119.9985 120.0018 119.9997 119.9948 116.1835 123.8217 120.0034 119.6729 120.3237 107.168 111.566 111.5533 106.9632 106.9586 112.2756 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 17 17 14 14 14 7 8 4 4 4 8 8 8 4 4 4 7 7 7 3 3 7 7 7 18 18 18 19 19 19 6 6 6 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 4 4 26 26 1 1 9 9 10 10 13 13 10 10 12 12 11 11 27 27 11 11 28 28 2 2 16 16 2 2 15 15 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 17 17 17 4 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 15 16 31 32 33 9 9 5 22 23 5 22 23 6 24 25 6 24 25 10 26 8 20 21 8 20 21 8 20 21 3 22 23 3 22 23 3 22 23 3 24 25 3 24 25 3 24 25 1 11 1 11 12 13 12 13 15 27 15 27 16 28 16 28 14 29 14 29 14 30 14 30 12 29 12 29 13 30 13 30 0.006 -179.9604 179.9837 63.2108 -63.2558 149.9994 -79.7673 164.821 46.1984 -74.3521 29.5092 -89.1134 150.3361 -175.1879 65.0987 -57.0844 -40.4182 -160.1317 77.6853 179.8189 -0.0954 -17.4318 100.6306 -139.4307 101.7766 -140.161 -20.2223 -138.6284 -20.566 99.3727 -6.5333 112.9861 -127.2649 -125.9233 -6.404 113.345 113.9016 -126.579 -6.8301 34.8955 155.6758 -83.3708 -82.7467 38.0336 158.987 156.7303 -82.4894 38.464 90.2722 -90.1576 -89.8042 89.766 179.5434 -0.4693 0.0028 179.99 -179.9926 -0.2013 0.0206 179.8118 179.9975 -0.0049 -0.0156 179.982 -0.0146 179.9579 -179.8157 0.1567 0.0047 179.9963 -179.993 -0.0014 -179.9622 0.0675 0.0042 -179.9661 179.9672 -0.0243 0.0008 -179.9907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 183 198 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 33 33 33 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= 46158 LenC2= 7839 LenP2D= 25468. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 5.44D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00164 0.00281 0.00657 0.01000 0.01158 0.01339 0.01902 0.02125 0.02143 0.02159 0.02165 0.02172 0.02195 0.02204 0.02237 0.02259 0.02313 0.02561 0.02738 0.03106 0.03854 0.04834 0.05048 0.05272 0.05614 0.05808 0.05919 0.06113 0.06533 0.06933 0.07087 0.08305 0.08387 0.08979 0.09917 0.10016 0.10706 0.11315 0.15328 0.15931 0.15994 0.16001 0.16004 0.16011 0.16060 0.16386 0.20733 0.21561 0.21779 0.22009 0.22862 0.23937 0.24293 0.25054 0.25114 0.25362 0.28184 0.28780 0.29254 0.29787 0.31454 0.33194 0.33418 0.33891 0.33974 0.34078 0.34172 0.34204 0.34209 0.34250 0.34256 0.34286 0.34330 0.34443 0.34694 0.35217 0.35293 0.35350 0.35513 0.35848 0.37258 0.41175 0.42302 0.43268 0.45926 0.46555 0.47922 0.48221 0.52208 0.53883 0.55550 0.74152 0.90266 RFO step: Lambda=-9.16081956D-08. 1 2 3 0.00127254 0.00000128 0.00000000 0.00000079 0.00000015 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 2.42884 2.64752 2.76880 2.53914 2.80047 2.81198 2.51982 2.93948 2.91897 2.08821 2.08336 2.92561 2.08797 2.08333 2.08414 2.09577 2.09332 2.09743 2.79172 2.08399 2.83779 2.68350 2.69685 2.66690 2.06380 2.64627 2.06899 2.67890 2.68320 2.06804 2.06781 2.07836 2.09246 2.09247 2.05436 2.08974 2.21690 1.97644 2.09570 1.80669 1.92412 1.96318 1.92170 1.95997 1.88775 1.81986 1.92078 1.96540 1.91759 1.95561 1.88437 1.79501 1.91792 1.92809 1.98478 1.94720 1.88970 1.80069 1.93183 1.92144 1.96728 1.96412 1.87850 2.17816 2.14620 1.95882 2.02004 2.08547 2.17767 2.18166 2.03876 2.06276 2.11322 2.07673 2.09324 2.11787 2.05382 2.11149 2.17564 2.01242 2.09513 2.08850 2.08272 2.11197 2.08888 2.12359 2.07071 1.83474 1.94260 1.94225 1.91502 1.91511 1.91272 -0.00366 3.13751 -3.13630 1.07476 -1.06425 -3.13964 0.01804 2.87256 0.75343 -1.33054 -0.28302 -2.40214 1.79707 3.01865 0.90999 -1.16468 -0.10773 -2.21639 1.99212 -3.14106 0.00145 -0.63160 1.42416 -2.75570 1.42335 -2.80407 -0.70075 -2.75136 -0.69560 1.40772 0.55202 2.62499 -1.51471 -1.50461 0.56835 2.71183 2.67394 -1.53628 0.60721 0.45303 2.53737 -1.61735 -1.60493 0.47942 2.60788 2.58359 -1.61525 0.51321 3.13685 -0.00381 -0.00558 3.13695 3.12996 -0.01028 -0.01260 3.13034 -3.13912 0.00317 0.00111 -3.13979 3.14005 -0.00112 -0.00029 -3.14146 -0.00083 3.14094 3.14006 -0.00136 -0.00079 3.14138 3.14036 -0.00066 3.14086 -0.00091 -0.00029 3.14113 -3.14010 0.00093 0.00109 -3.14107 0.00000 0.00000 0.00002 0.00010 -0.00007 -0.00005 0.00002 0.00001 -0.00002 0.00003 -0.00001 0.00003 0.00001 0.00000 0.00001 0.00003 0.00000 0.00002 0.00007 -0.00002 -0.00001 0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00003 -0.00004 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00003 -0.00004 -0.00002 0.00006 0.00005 -0.00004 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -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 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00012 0.00000 0.00003 -0.00002 0.00002 -0.00002 -0.00002 0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00002 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0.00005 -0.00002 0.00001 -0.00009 -0.00006 -0.00005 -0.00002 0.00002 0.00004 0.00007 0.00004 0.00002 -0.00002 -0.00002 0.00000 0.00003 0.00010 -0.00023 -0.00016 0.00003 0.00001 -0.00010 0.00009 -0.00003 0.00012 0.00003 -0.00002 0.00001 0.00010 0.00000 0.00004 0.00017 -0.00005 -0.00004 0.00001 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00004 0.00008 -0.00010 0.00003 -0.00019 -0.00014 -0.00013 0.00021 0.00001 0.00008 -0.00004 -0.00011 0.00008 0.00005 0.00007 -0.00008 0.00000 -0.00008 0.00007 0.00017 0.00006 -0.00014 -0.00007 -0.00003 0.00015 -0.00003 -0.00001 -0.00008 0.00001 -0.00010 0.00025 -0.00015 -0.00012 0.00005 0.00008 0.00004 -0.00005 0.00001 -0.00001 -0.00006 0.00007 -0.00001 -0.00003 0.00004 0.00000 -0.00001 0.00001 0.00001 -0.00003 0.00003 0.00000 0.00004 -0.00003 0.00001 0.00001 -0.00003 -0.00002 -0.00002 0.00005 0.00007 0.00001 -0.00039 -0.00038 -0.00043 0.00018 -0.00039 -0.00131 -0.00137 -0.00143 -0.00081 -0.00087 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0.00001 -0.00013 0.00010 0.00019 0.00007 -0.00015 -0.00007 -0.00003 0.00017 -0.00007 -0.00001 -0.00008 0.00001 -0.00011 0.00017 -0.00006 -0.00012 -0.00001 0.00014 0.00009 -0.00009 -0.00001 0.00000 -0.00008 0.00008 0.00000 -0.00004 0.00004 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00004 -0.00004 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00003 0.00006 -0.00006 -0.00042 -0.00043 -0.00044 0.00017 -0.00061 -0.00181 -0.00187 -0.00197 -0.00114 -0.00120 -0.00130 0.00163 0.00157 0.00149 0.00090 0.00084 0.00076 -0.00049 0.00002 -0.00035 -0.00024 -0.00016 -0.00047 -0.00036 -0.00028 -0.00046 -0.00035 -0.00027 0.00088 0.00096 0.00080 0.00110 0.00118 0.00102 0.00107 0.00115 0.00099 -0.00030 -0.00011 -0.00016 -0.00042 -0.00023 -0.00028 -0.00044 -0.00026 -0.00030 0.00011 0.00007 -0.00035 -0.00039 -0.00006 0.00000 -0.00002 0.00003 0.00002 -0.00011 -0.00004 -0.00016 0.00003 -0.00001 0.00008 0.00004 -0.00006 -0.00024 0.00006 -0.00012 -0.00001 0.00001 0.00002 0.00004 -0.00001 0.00017 0.00013 0.00031 0.00003 0.00001 -0.00009 -0.00011 2.42881 2.64752 2.76884 2.53936 2.80023 2.81184 2.51983 2.93951 2.91885 2.08828 2.08334 2.92574 2.08798 2.08331 2.08414 2.09586 2.09332 2.09745 2.79192 2.08393 2.83772 2.68352 2.69689 2.66689 2.06379 2.64625 2.06899 2.67890 2.68321 2.06804 2.06781 2.07837 2.09244 2.09247 2.05442 2.08980 2.21682 1.97647 2.09552 1.80655 1.92400 1.96338 1.92171 1.96005 1.88772 1.81974 1.92090 1.96538 1.91770 1.95553 1.88438 1.79489 1.91802 1.92829 1.98485 1.94704 1.88963 1.80066 1.93200 1.92137 1.96726 1.96405 1.87851 2.17804 2.14638 1.95876 2.01992 2.08546 2.17781 2.18175 2.03868 2.06276 2.11321 2.07665 2.09332 2.11787 2.05378 2.11153 2.17565 2.01240 2.09514 2.08851 2.08270 2.11197 2.08888 2.12363 2.07067 1.83476 1.94260 1.94223 1.91502 1.91509 1.91274 -0.00359 3.13744 -3.13672 1.07434 -1.06469 -3.13948 0.01744 2.87074 0.75156 -1.33251 -0.28416 -2.40334 1.79577 3.02028 0.91156 -1.16319 -0.10684 -2.21555 1.99288 -3.14155 0.00147 -0.63195 1.42392 -2.75586 1.42288 -2.80443 -0.70104 -2.75182 -0.69595 1.40745 0.55291 2.62595 -1.51391 -1.50351 0.56953 2.71285 2.67502 -1.53513 0.60820 0.45273 2.53726 -1.61751 -1.60535 0.47919 2.60760 2.58315 -1.61551 0.51291 3.13695 -0.00374 -0.00593 3.13656 3.12991 -0.01028 -0.01262 3.13037 -3.13910 0.00306 0.00107 -3.13995 3.14007 -0.00113 -0.00022 -3.14142 -0.00089 3.14070 3.14013 -0.00148 -0.00081 3.14139 3.14038 -0.00061 3.14085 -0.00073 -0.00016 3.14144 -3.14007 0.00094 0.00100 -3.14118 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000017 0.005662 0.001272 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.521698e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 3 3 3 4 5 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 16 17 17 17 10 14 17 4 7 8 9 6 7 18 19 8 20 21 22 23 24 25 10 26 11 12 13 15 27 16 28 15 16 29 30 31 32 33 1.2853 1.401 1.4652 1.3437 1.4819 1.488 1.3334 1.5555 1.5447 1.105 1.1025 1.5482 1.1049 1.1024 1.1029 1.109 1.1077 1.1099 1.4773 1.1028 1.5017 1.42 1.4271 1.4113 1.0921 1.4003 1.0949 1.4176 1.4199 1.0944 1.0942 1.0998 1.1073 1.1073 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 14 4 4 7 3 6 6 6 7 7 18 5 5 5 8 8 20 3 3 3 5 5 22 3 3 3 6 6 24 4 4 10 1 1 9 10 10 12 11 11 15 11 11 16 2 2 15 12 12 14 13 13 14 2 2 2 31 31 32 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 17 7 8 8 9 7 18 19 18 19 19 8 20 21 20 21 21 5 22 23 22 23 23 6 24 25 24 25 25 10 26 26 9 11 11 12 13 13 15 27 27 16 28 28 15 16 16 14 29 29 14 30 30 31 32 33 32 33 33 117.7064 119.7334 127.0193 113.2418 120.0748 103.5155 110.2441 112.4822 110.1052 112.2981 108.16 104.2701 110.0528 112.609 109.8701 112.0482 107.9664 102.8466 109.8889 110.4716 113.7195 111.5661 108.2719 103.1717 110.6857 110.0905 112.7166 112.536 107.6301 124.7991 122.9685 112.2324 115.7399 119.4886 124.7715 125.0 116.8124 118.1876 121.0784 118.9878 119.9337 121.3451 117.6753 120.9796 124.6549 115.3031 120.0421 119.6625 119.3308 121.0067 119.6843 121.6729 118.6428 105.1227 111.3028 111.283 109.7228 109.7279 109.5905 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 17 17 14 14 14 7 8 4 4 4 8 8 8 4 4 4 7 7 7 3 3 7 7 7 18 18 18 19 19 19 6 6 6 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 4 4 26 26 1 1 9 9 10 10 13 13 10 10 12 12 11 11 27 27 11 11 28 28 2 2 16 16 2 2 15 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 4 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 15 16 31 32 33 9 9 5 22 23 5 22 23 6 24 25 6 24 25 10 26 8 20 21 8 20 21 8 20 21 3 22 23 3 22 23 3 22 23 3 24 25 3 24 25 3 24 25 1 11 1 11 12 13 12 13 15 27 15 27 16 28 16 28 14 29 14 29 14 30 14 30 12 29 12 29 13 30 13 -0.2096 179.7658 -179.6966 61.5793 -60.9768 -179.8884 1.0338 164.5854 43.1686 -76.2342 -16.2159 -137.6327 102.9645 172.956 52.1386 -66.7313 -6.1726 -126.9899 114.1402 -179.9697 0.083 -36.1881 81.5985 -157.8902 81.5518 -160.6616 -40.1503 -157.6415 -39.8549 80.6564 31.6287 150.4007 -86.7867 -86.2081 32.564 155.3766 153.2057 -88.0222 34.7904 25.9566 145.3807 -92.6675 -91.9557 27.4685 149.4203 148.0289 -92.547 29.4048 179.728 -0.2181 -0.3197 179.7342 179.3337 -0.589 -0.722 179.3552 -179.8582 0.1817 0.0636 -179.8965 179.9114 -0.0642 -0.0168 -179.9924 -0.0473 179.9624 179.9124 -0.078 -0.0454 179.9877 179.9293 -0.0375 179.9579 -0.0519 -0.0164 179.9737 -179.9144 0.0534 0.0622 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.15129999999988 AuxInfo=1/0/N:17,5,6,12,13,15,16,7,8,9,11,14,10,4,3,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.2,16.1/rA:33O1ONN2CCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s3s5;s3s6;s4;s1s9;s10;s11;s11;s2;s12s14;s13s14;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s12;s13;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.357855 0.000000 4.250145 7.968341 0.000000 3.080480 6.994373 1.342834 0.000000 6.528224 10.000749 2.371449 3.619407 0.000000 6.468030 9.290567 2.318945 3.596941 1.521643 0.000000 5.204002 9.152086 1.460518 2.393061 1.524565 2.423980 0.000000 5.256774 7.808854 1.459324 2.405097 2.399271 1.516202 2.345757 0.000000 2.313446 6.482731 2.184700 1.286643 4.546461 4.233978 3.468029 2.980808 0.000000 1.222096 5.605173 3.575973 2.384377 5.938979 5.682027 4.728675 4.343658 1.491194 0.000000 2.379576 4.126231 4.479406 3.315328 6.800966 6.359231 5.697347 4.886396 2.573582 1.478942 0.000000 3.596476 3.658583 4.370981 3.454401 6.524186 5.861206 5.652344 4.355373 2.900789 2.467564 1.382668 0.000000 2.827917 3.658584 5.784392 4.548714 8.108356 7.730340 6.926180 6.257431 3.827379 2.467707 1.382721 2.415916 0.000000 5.019192 1.361134 6.738349 5.713706 8.861046 8.210882 7.942030 6.706435 5.155944 4.244039 2.765096 2.415935 2.415959 0.000000 4.770006 2.386789 5.643997 4.777367 7.668609 6.923087 6.881859 5.438644 4.295319 3.746709 2.394732 1.394910 2.789758 1.394845 0.000000 4.220670 2.386859 6.797571 5.619583 9.054625 8.563430 7.961224 7.054358 4.968185 3.746656 2.394611 2.789623 1.394783 1.394879 2.415968 0.000000 7.293986 1.426661 8.215418 7.415988 10.049719 9.213440 9.387157 7.804781 7.002304 6.382097 4.941548 4.103129 4.793111 2.378108 2.708462 3.670781 0.000000 7.272596 10.338615 3.158125 4.271572 1.095760 2.165063 2.164184 3.005450 5.328479 6.644979 7.389645 7.024103 8.671594 9.267128 8.067234 9.536086 10.306611 0.000000 7.033640 10.935095 3.088785 4.344671 1.095110 2.166499 2.183609 3.268639 5.155792 6.570905 7.565306 7.384745 8.862041 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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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13248 0.85918 0.97634 0.84916 1.33842 1.08709 0.96603 0.42719 0.19472 0.34324 1.13222 0.85945 0.94094 0.88031 1.15651 1.01669 1.29771 0.33220 0.14794 0.46190 1.15922 0.83094 0.83356 0.71145 0.91992 0.99090 1.15769 0.05651 0.15293 0.30382 1.15983 0.83020 0.89962 0.77626 0.86437 0.87566 1.16147 -0.01474 0.18559 0.23135 1.17423 0.81426 0.72669 0.58689 0.91069 0.88206 0.89875 0.16872 0.13720 0.15887 1.17424 0.81422 0.72755 0.59912 0.85201 0.92377 0.91264 0.05871 0.20881 0.18103 1.17428 0.81419 0.73784 0.58201 0.82289 0.93893 0.89694 0.07662 0.17047 0.14755 1.17430 0.81418 0.73853 0.59452 0.92447 0.78904 0.94186 0.12053 0.05588 0.21164 1.17438 0.81386 0.77327 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2.535207 2.450228 1.548166 2.480078 0.000000 2.341719 6.768346 2.319302 1.333430 4.657158 4.358998 3.674578 2.908076 0.000000 1.285286 5.739839 3.710336 2.491776 6.055194 5.833635 4.936330 4.381023 1.477317 0.000000 2.409819 4.243788 4.440822 3.097835 6.689626 6.759947 5.361275 5.441722 2.639690 1.501693 0.000000 3.728716 3.760632 4.248344 2.990648 6.249310 6.620562 4.794932 5.523710 3.159155 2.591890 1.420048 0.000000 2.782446 3.677220 5.847355 4.508426 8.112143 8.137519 6.787247 6.769991 3.887642 2.495014 1.427112 2.442893 0.000000 5.054825 1.401005 6.693829 5.421815 8.648604 9.064993 7.171423 7.944173 5.374372 4.344917 2.845912 2.445704 2.438519 0.000000 4.874239 2.496226 5.521040 4.332525 7.342571 7.867295 5.849148 6.864290 4.569067 3.873916 2.465205 1.411263 2.823096 1.417613 0.000000 4.182521 2.383140 6.829189 5.491510 8.984758 9.180876 7.573140 7.900327 5.095819 3.802345 2.465109 2.826882 1.400344 1.419889 2.457870 0.000000 7.467808 1.465187 8.299032 7.182703 9.888951 10.588713 8.394396 9.696073 7.454970 6.640241 5.150913 4.301738 4.890243 2.453240 2.891306 3.727203 0.000000 7.189058 10.035520 2.836654 3.990152 1.105033 2.197779 2.186441 2.872108 4.942436 6.298355 6.928463 6.502946 8.326439 8.862126 7.575419 9.191836 10.087346 0.000000 7.971201 10.467487 3.318806 4.549170 1.102466 2.224087 2.212161 3.417510 5.637389 7.012540 7.557609 6.996945 8.984665 9.344925 7.992621 9.784572 10.399364 1.787714 0.000000 6.910217 10.642713 2.898625 4.132597 2.195230 1.104904 2.854133 2.186421 4.785753 6.220536 7.121385 6.966547 8.482214 9.378809 8.183842 9.507810 10.864829 3.090330 2.458070 0.000000 7.157248 11.286311 3.309122 4.587169 2.225650 1.102449 3.405986 2.212151 5.104603 6.575864 7.601012 7.545072 8.950647 9.988232 8.815953 10.044820 11.557242 2.464801 2.738832 1.785405 0.000000 6.176055 7.800279 2.127094 2.653316 2.229988 3.390241 1.102878 3.318906 3.943509 5.020074 5.201051 4.440067 6.597284 6.707785 5.346072 7.244253 7.748574 2.436870 2.789375 3.923280 4.245204 0.000000 6.366563 8.306989 2.139094 2.880334 2.208000 2.922233 1.109031 3.102141 4.105744 5.269465 5.571283 4.907244 6.968360 7.194356 5.858634 7.673289 8.285903 3.086328 2.448680 2.923607 3.975741 1.792555 0.000000 4.685920 9.405318 2.146127 2.843814 3.379139 2.224509 3.270802 1.107737 2.860521 4.236828 5.425251 5.695059 6.666591 8.042010 7.065160 7.865929 9.922266 3.936409 4.220317 2.401915 2.809288 4.176029 3.620991 0.000000 4.885568 9.503543 2.140280 2.920129 3.003784 2.223929 3.181857 1.109910 3.018245 4.406436 5.564041 5.783977 6.824627 8.148018 7.143293 8.006495 9.988816 3.026761 4.046497 3.079481 2.443273 3.787464 4.003549 1.789897 0.000000 2.456585 7.770344 2.617695 2.143510 4.763886 4.130397 4.095200 2.588240 1.102799 2.152087 3.556695 4.239434 4.644577 6.369907 5.643931 5.947955 8.519905 5.026863 5.778046 4.564053 4.707800 4.545709 4.588831 2.315437 2.515731 0.000000 4.092763 4.660641 3.355009 2.237296 5.216576 5.695652 3.739342 4.735128 2.837004 2.824054 2.170810 1.092114 3.432264 3.436380 2.173142 3.918982 4.961152 5.499586 5.928512 6.049254 6.646156 3.366650 3.860797 5.028494 5.083849 3.934440 0.000000 2.383971 4.558613 6.293069 4.997610 8.618846 8.469504 7.390255 7.016998 4.116429 2.639158 2.164902 3.424509 1.094861 3.439741 3.917683 2.176704 5.863548 8.821500 9.544114 8.814818 9.210031 7.301195 7.618424 6.799318 6.982011 4.648384 4.322056 0.000000 5.846770 2.786283 5.759708 4.726006 7.306230 8.017509 5.808463 7.191164 5.223614 4.756766 3.448854 2.168496 3.917390 2.192169 1.094362 3.456069 2.586611 7.538731 7.836850 8.312889 8.990524 5.189132 5.738583 7.492402 7.539613 6.324059 2.492313 5.011866 0.000000 4.834788 2.561582 7.881105 6.538989 10.062028 10.218400 8.660259 8.902121 6.049830 4.678313 3.465025 3.920863 2.183449 2.168631 3.439402 1.094236 4.023937 10.257512 10.872251 10.539016 11.064713 8.334584 8.756189 8.819566 8.971109 6.827868 5.012976 2.538464 4.349255 0.000000 8.382738 2.048705 9.398178 8.273941 10.976565 11.687930 9.484687 10.791490 8.508146 7.629032 6.129267 5.367654 5.710194 3.328131 3.963219 4.431448 1.099823 11.164842 11.470606 11.956788 12.656600 8.824738 9.360734 11.004679 11.073714 9.560899 6.057329 6.607284 3.680713 4.486785 0.000000 7.557443 2.133459 8.013300 6.963879 9.530547 10.234852 8.013342 9.431507 7.343200 6.650023 5.207280 4.230299 5.125646 2.780163 2.881063 4.100280 1.107280 9.832635 9.960065 10.412476 11.248675 7.430314 7.768942 9.623377 9.841654 8.421382 4.758008 6.135949 2.383528 4.524409 1.804890 0.000000 7.544635 2.133219 8.014423 6.963342 9.459979 10.270523 8.019906 9.433445 7.336796 6.640437 5.199048 4.223009 5.118272 2.775616 2.875255 4.094897 1.107288 9.558121 9.966102 10.632243 11.199448 7.264870 8.008687 9.777661 9.665818 8.412336 4.751407 6.128226 2.379831 4.520486 1.804953 1.809517 0.000000 0.9156673 0.1888913 0.1576483 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= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 46158 LenC2= 7750 LenP2D= 25062. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 5.90D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 197 197 197 197 197 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -763.547003141069 -763.627035241079 -0.080032100010 -763.659032001240 -0.031996760161 -763.173760515817 0.485271485423 -763.795458147745 -0.621697631927 -763.820672128905 -0.025213981160 -763.825161068565 -0.004488939661 -763.825646000785 -0.000484932219 -763.825692480159 -0.000046479374 -763.825706492946 -0.000014012787 -763.825833354732 -0.000126861786 -763.825833298611 0.000000056121 -763.825833560174 -0.000000261563 -763.825833637142 -0.000000076968 -763.825833656435 -0.000000019294 -763.825833657487 -0.000000001052 -763.825833657534 -0.000000000047 -763.825833657549 -0.000000000015 -763.825833657560 -0.000000000011 -763.825833658 19 7.616126326575e+02 -4.051684216696e+03 1.391046906283e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 939524096 MDV= 729183889 LenX= 729183889 LenY= 729142644 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.15418769e-01 -2.45659138e+00 -5.01143018e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001698058 0.070090571 0.005296496 -0.029176636 0.012678010 0.006296989 0.058892939 -0.021880185 -0.019836419 -0.024794593 0.028324985 0.025842168 0.015175012 -0.001801388 0.006044432 0.003713285 -0.010494855 -0.012785054 0.002423827 0.007357226 0.012686472 -0.003089822 -0.008183359 -0.014624347 -0.031781529 -0.001574818 -0.016461364 -0.003987639 -0.043141443 -0.001782643 0.039190065 0.015378674 -0.005398955 -0.008666619 -0.020541587 -0.001477829 -0.028633543 0.005349726 0.005083476 0.008336293 -0.010496552 -0.002272741 0.022376829 -0.010255685 -0.005249634 -0.009793077 0.018153568 0.003545323 -0.013546316 -0.017282001 0.000621622 0.003182798 -0.001993021 0.004269231 0.005032470 0.001167874 -0.000097515 -0.000834775 0.000344289 -0.005044938 -0.000111649 -0.006617371 -0.000822464 -0.004322826 0.001631264 0.010847262 -0.001698004 0.006840217 0.000277836 -0.005334492 0.000406383 -0.003794698 -0.006712477 -0.007810534 0.009484247 0.006788198 -0.001652162 0.000297655 0.007172893 0.000848465 -0.000258727 0.004676315 0.005335040 -0.000261131 -0.004941862 -0.005234363 0.000380558 -0.006162690 -0.000268981 0.001109770 -0.005840111 0.002250114 0.001245413 0.007711882 -0.003812320 0.002136859 0.006453912 -0.003115782 -0.005297351 0.070090571 0.015097797 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -763.889696683540 -763.889739309027 -0.000042625487 -763.889809315518 -0.000070006491 -763.889807131310 0.000002184208 -763.889809810815 -0.000002679506 -763.889809840939 -0.000000030124 -763.889809885394 -0.000000044455 -763.889809910620 -0.000000025226 -763.889809912273 -0.000000001654 -763.889809912321 -0.000000000047 -763.889809912333 -0.000000000012 -763.889809912 11 7.601721742439e+02 -4.004093547610e+03 1.368359147374e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 939524096 MDV= 729183889 LenX= 729183889 LenY= 729142644 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= 20503 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 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 -18.792882 -18.721712 -14.064233 -14.045823 -9.965158 -9.962754 -9.950710 -9.950207 -9.947384 -9.923150 -9.921112 -9.920185 -9.901162 -9.899614 -9.897922 -9.895499 -9.894797 -0.968162 -0.951076 -0.913202 -0.807937 -0.768294 -0.712764 -0.691265 -0.684899 -0.670530 -0.637932 -0.615256 -0.559232 -0.549433 -0.543248 -0.524840 -0.497410 -0.483459 -0.469485 -0.463952 -0.427545 -0.415616 -0.412377 -0.402079 -0.396083 -0.392983 -0.384654 -0.381663 -0.372920 -0.365077 -0.348709 -0.342382 -0.331721 -0.330712 -0.327422 -0.322492 -0.309920 -0.303534 -0.300005 -0.276361 -0.264494 -0.228708 -0.220486 -0.191940 -0.186479 -0.180728 -0.086121 -0.029130 -0.026404 0.045275 0.046687 0.064232 0.075363 0.075901 0.079625 0.092011 0.099639 0.105679 0.111680 0.127164 0.128810 0.142275 0.150111 0.157579 0.161451 0.166106 0.168637 0.171840 0.174980 0.177479 0.182684 0.189543 0.193622 0.208432 0.208845 0.226671 0.229567 0.231788 0.239118 0.248312 0.255306 0.269789 0.272903 0.279927 0.283059 0.285285 0.291515 0.300224 0.308085 0.316132 0.326518 0.341553 0.343031 0.347824 0.353561 0.360207 0.368193 0.377105 0.386362 0.391283 0.395028 0.403866 0.411406 0.415250 0.420151 0.428334 0.433569 0.436789 0.440818 0.449477 0.453680 0.465454 0.489065 0.496240 0.511859 0.532050 0.542872 0.548986 0.590396 0.597873 0.612968 0.632289 0.644077 0.673298 0.675911 0.717849 0.736151 0.751448 0.769933 0.777044 0.789942 0.804052 0.830457 0.856050 0.871265 0.872657 0.897253 0.908860 0.922582 0.928735 0.952662 0.963506 0.980474 0.993990 0.999179 1.036660 1.045178 1.050794 1.055621 1.064350 1.075013 1.080769 1.097697 1.126101 1.149594 1.170140 1.182049 1.200741 1.204466 1.238265 1.260494 1.325914 1.360061 1.382507 1.427804 1.501427 1.601816 1.718079 1.785031 22.283489 22.464738 22.495588 22.512352 22.546941 22.582657 22.587526 22.592739 22.636943 22.660208 22.704983 22.735188 22.795433 31.394226 31.567038 41.557019 41.581401 29.116429 29.117668 22.047261 22.046442 15.955963 15.957041 15.958315 15.958399 15.958440 15.957762 15.957799 15.953298 15.954350 15.953894 15.953920 15.954121 15.954611 2.544078 2.013490 2.570020 1.690210 1.558040 1.686492 1.513869 1.690826 1.635867 1.677870 1.694588 1.484566 1.628441 1.512157 1.553954 1.503973 1.149909 1.087339 1.550774 1.363091 1.404621 1.162296 1.025142 1.320155 1.314928 1.278425 1.394293 1.397904 1.256011 1.159279 1.716658 1.548764 1.317985 1.237917 1.715761 1.107906 1.537173 1.789648 1.924470 1.663281 1.923277 1.139917 1.835926 1.659247 2.389838 2.010851 1.410550 1.690880 1.900708 1.876094 1.132555 1.320423 1.651008 1.267129 1.181813 1.202031 1.163349 1.253441 1.596118 1.538800 1.913070 1.265586 1.276298 1.535546 1.561313 1.184553 1.385300 1.448108 1.102326 1.356134 1.650024 1.448751 1.332445 1.698047 1.587717 1.309403 1.116551 1.472598 1.339684 1.522811 1.422151 1.354694 1.962165 1.370279 1.348993 2.030417 1.344139 2.141997 1.449016 2.116819 1.481418 1.569177 1.681284 1.813241 1.704249 1.619226 1.240416 1.880056 1.549541 1.860829 2.386604 1.838682 2.051498 1.990895 1.903501 2.150708 2.253040 2.221911 2.267475 2.023775 2.238853 1.726644 1.786140 1.539055 2.806523 2.602174 2.243480 2.455957 2.418052 2.102703 2.942380 2.247782 1.957429 2.623568 2.574085 2.314047 2.345137 2.564367 2.738391 2.374680 2.646121 2.671774 2.854353 2.681005 2.741152 2.953620 2.761558 2.764642 2.803827 2.958715 2.870600 2.926174 2.908016 2.771199 2.740987 2.499446 2.622713 2.766715 2.740569 2.694689 2.685039 2.750785 2.932939 2.883265 2.844799 2.814050 2.717262 2.949885 2.837839 2.746380 2.846300 2.950136 3.140404 2.893648 3.016834 4.004764 5.103712 5.369510 57.413640 57.411283 57.413792 57.390766 57.409120 57.404167 57.405019 57.394607 57.369993 57.400349 57.384641 57.398869 57.382373 80.097631 80.045193 105.841711 105.843665 7.601721742439D+02 PT4273S Tue May 2 23:31:51 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.173854 -0.225860 -0.116946 0.030381 -0.458362 -0.452087 -0.361718 -0.364946 -0.328486 0.025180 0.336136 -0.362425 -0.357907 0.352338 -0.388017 -0.357447 -0.565954 0.225080 0.235579 0.233451 0.216007 0.213561 0.230870 0.228345 0.202860 0.234666 0.244063 0.284866 0.253419 0.258568 0.254734 0.227718 0.226189 0.00000 -9.96275 -9.95071 -9.95021 -9.94738 -9.92315 -9.92111 -9.92018 -9.90116 -9.89961 -9.89792 -9.89550 -9.89480 -0.96816 -0.95108 -0.91320 -0.80794 -0.76829 -0.71276 -0.69126 -0.68490 -0.67053 -0.63793 -0.61526 -0.55923 -0.54943 -0.54325 -0.52484 -0.49741 -0.48346 -0.46948 -0.46395 -0.42755 -0.41562 -0.41238 -0.40208 -0.39608 -0.39298 -0.38465 -0.38166 -0.37292 -0.36508 -0.34871 -0.34238 -0.33172 -0.33071 -0.32742 -0.32249 -0.30992 -0.30353 -0.30000 -0.27636 -0.26449 -0.22871 -0.22049 -0.19194 -0.18648 -0.18073 -0.08612 -0.02913 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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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13254 0.85917 0.97335 0.87152 1.34033 1.01622 1.00400 0.46210 0.28265 0.32168 1.13234 0.85936 0.94620 0.90045 1.11308 1.12381 1.19131 0.32997 0.29840 0.36520 1.15924 0.83110 0.82846 0.69841 0.89957 1.04059 1.10237 0.05233 0.22842 0.28944 1.15983 0.83018 0.89371 0.77400 0.94040 0.99744 0.94855 0.01821 0.18473 0.23274 1.17429 0.81428 0.72480 0.63111 0.85652 0.88223 0.92366 0.08729 0.12165 0.22810 1.17429 0.81425 0.72349 0.64213 0.89181 0.85621 0.91345 0.15029 0.08229 0.20991 1.17434 0.81427 0.73851 0.60855 0.89939 0.83585 0.89308 0.10275 0.13051 0.14336 1.17432 0.81429 0.73418 0.63488 0.79447 0.91867 0.92111 0.04483 0.16015 0.16630 1.17433 0.81406 0.75511 0.54947 0.92316 0.84710 0.84318 0.09815 0.15325 0.21188 1.17459 0.81375 0.78488 0.39892 0.92601 0.79587 0.75790 0.04121 0.10322 0.13319 1.17435 0.81391 0.75134 0.45931 0.89780 0.87068 0.84023 -0.08765 -0.06084 0.06832 1.17440 0.81390 0.75323 0.59136 0.95599 0.85203 0.79651 0.11560 0.11667 0.15276 1.17441 0.81401 0.75553 0.55603 0.91063 0.87735 0.81363 0.03710 0.19549 0.20387 1.17450 0.81400 0.77985 0.31916 0.80593 0.87882 0.83396 -0.00141 -0.00773 0.07934 1.17431 0.81410 0.74354 0.53195 0.90077 0.88607 0.85396 0.00595 0.21033 0.24610 1.17434 0.81409 0.74742 0.55959 0.94819 0.85694 0.82659 0.14248 0.12216 0.17017 1.17435 0.81432 0.74844 0.68687 0.97897 0.79182 0.86441 0.23236 0.10522 0.14039 0.51369 0.25330 0.51321 0.25509 0.51421 0.25350 0.51332 0.25128 0.51374 0.23988 0.51355 0.25888 0.51190 0.24249 0.51118 0.24696 0.51058 0.25652 0.51029 0.20186 0.50922 0.21046 0.51613 0.24884 0.51169 0.23851 0.51304 0.24162 0.51167 0.26626 0.51166 0.26635 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.263554 -0.260111 -0.129923 0.020204 -0.443931 -0.458121 -0.340610 -0.363211 -0.369700 0.070451 0.272548 -0.322458 -0.338060 0.323572 -0.367083 -0.361974 -0.537148 0.233003 0.231694 0.232294 0.235396 0.246388 0.227569 0.245610 0.241857 0.232895 0.287854 0.280323 0.235033 0.249802 0.245333 0.222067 0.221993 0.00000 1.92901538e+00 -2.00017667e+00 1.38485178e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.9031 -5.0839 3.5199 7.8915 -71.6153 -99.9614 -103.2187 3.1862 -6.4807 -0.3449 19.9832 -8.3629 -11.6203 3.1862 -6.4807 -0.3449 102.7505 24.0871 81.5400 -15.2217 -22.2473 35.6681 -3.9862 -3.8370 48.4726 20.7624 -6463.5671 -1070.5984 -712.0590 148.0580 82.2091 109.5623 338.1573 196.4137 338.3497 -1174.8113 -1182.3921 -318.0272 -32.9513 44.0061 49.4668 0 -763.8898099 5.761E-9 3.607E-5 14.857017,-6.217641,-8.639376,2.3688983,-4.8182253,-0.2564112 C01 [X(C13H16N2O2)] 1.9290154 -2.0001767 1.3848518 @ 0.000009722 -0.000003308 -0.000001319 0.000001297 0.000007675 -0.000019095 0.000195801 -0.000028584 0.000059059 -0.000121272 -0.000025712 -0.000014269 -0.000023713 0.000012300 0.000053320 0.000032706 -0.000016800 -0.000000863 -0.000015337 0.000078842 -0.000105139 -0.000100779 0.000003649 0.000020271 0.000123878 0.000022333 0.000007402 -0.000094357 -0.000002931 -0.000004737 0.000053621 0.000005222 -0.000006082 -0.000020210 -0.000025086 0.000028059 -0.000027222 0.000004203 -0.000010849 0.000000356 0.000004816 0.000016690 -0.000000115 0.000009022 0.000002769 0.000001755 0.000011107 -0.000011486 0.000003119 -0.000005045 0.000018971 0.000005378 -0.000013371 -0.000026055 -0.000008722 -0.000015873 -0.000011655 0.000008980 0.000010375 0.000006429 -0.000003882 0.000006707 -0.000001252 -0.000005859 -0.000016646 0.000016211 0.000004600 -0.000002875 0.000033291 0.000011509 0.000000091 -0.000007727 0.000003750 -0.000011463 -0.000016605 -0.000031272 -0.000002640 -0.000011626 0.000002548 0.000008429 -0.000008473 0.000006234 0.000002457 -0.000002135 -0.000000226 -0.000009602 -0.000003896 -0.000006071 -0.000005795 -0.000000240 -0.000006494 -0.000000323 0.000005462 0.000002238 0.000001476 -0.000001487 -0.000001961 -0.000002652 -0.000002944 216.15129999999988 AuxInfo=1/0/N:17,5,6,12,13,15,16,7,8,9,11,14,10,4,3,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.2,16.1/rA:33O1ONN2CCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s3s5;s3s6;s4;s1s9;s10;s11;s11;s2;s12s14;s13s14;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s12;s13;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000033060 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C13H16N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 216.15129999999988 0 1 AuxInfo=1/0/N:17,5,6,12,13,15,16,7,8,9,11,14,10,4,3,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.2,16.1/rA:33O1ONN2CCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s3s5;s3s6;s4;s1s9;s10;s11;s11;s2;s12s14;s13s14;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s12;s13;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28212.inp" -scrdir="/scratch/" chk=000033060-Freq.chk nprocshared=8 mem=31GB #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 000033060 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 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| 0.000152 0.000042 0.094253 0.030092 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.734522e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1111.6724772767 202 472 202 62 62 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 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.15129999999988 AuxInfo=1/0/N:17,5,6,12,13,15,16,7,8,9,11,14,10,4,3,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.2,16.1/rA:33O1ONN2CCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s3s5;s3s6;s4;s1s9;s10;s11;s11;s2;s12s14;s13s14;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s12;s13;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.394080 0.000000 4.657395 7.987745 0.000000 3.590964 6.751068 1.343655 0.000000 6.976026 9.834813 2.366437 3.636777 0.000000 6.536026 10.346519 2.379278 3.695238 1.555506 0.000000 6.004790 8.341040 1.481942 2.444731 1.544654 2.434876 0.000000 5.009323 9.284059 1.488034 2.535207 2.450229 1.548166 2.480077 0.000000 2.341719 6.768345 2.319303 1.333430 4.657158 4.358998 3.674577 2.908076 0.000000 1.285286 5.739838 3.710337 2.491776 6.055194 5.833635 4.936330 4.381022 1.477317 0.000000 2.409820 4.243788 4.440822 3.097834 6.689626 6.759946 5.361274 5.441722 2.639689 1.501692 0.000000 3.728717 3.760632 4.248344 2.990648 6.249309 6.620561 4.794932 5.523709 3.159154 2.591889 1.420048 0.000000 2.782446 3.677221 5.847356 4.508426 8.112143 8.137518 6.787247 6.769991 3.887641 2.495014 1.427112 2.442893 0.000000 5.054825 1.401005 6.693829 5.421815 8.648604 9.064993 7.171423 7.944173 5.374372 4.344916 2.845912 2.445704 2.438519 0.000000 4.874239 2.496225 5.521040 4.332524 7.342570 7.867294 5.849147 6.864289 4.569066 3.873915 2.465204 1.411262 2.823096 1.417613 0.000000 4.182521 2.383140 6.829189 5.491509 8.984757 9.180876 7.573139 7.900327 5.095818 3.802344 2.465109 2.826881 1.400344 1.419889 2.457869 0.000000 7.467807 1.465186 8.299032 7.182702 9.888950 10.588712 8.394396 9.696072 7.454969 6.640240 5.150912 4.301737 4.890243 2.453240 2.891305 3.727202 0.000000 7.189058 10.035520 2.836654 3.990153 1.105034 2.197779 2.186441 2.872109 4.942437 6.298355 6.928463 6.502946 8.326439 8.862126 7.575419 9.191836 10.087346 0.000000 7.971201 10.467487 3.318806 4.549170 1.102465 2.224087 2.212162 3.417510 5.637390 7.012541 7.557609 6.996944 8.984665 9.344925 7.992621 9.784572 10.399364 1.787714 0.000000 6.910217 10.642712 2.898625 4.132598 2.195230 1.104904 2.854133 2.186421 4.785753 6.220537 7.121385 6.966547 8.482214 9.378809 8.183842 9.507810 10.864829 3.090330 2.458070 0.000000 7.157248 11.286311 3.309121 4.587169 2.225650 1.102449 3.405986 2.212151 5.104603 6.575865 7.601011 7.545071 8.950647 9.988231 8.815952 10.044820 11.557241 2.464801 2.738831 1.785405 0.000000 6.176055 7.800279 2.127094 2.653317 2.229987 3.390240 1.102878 3.318906 3.943509 5.020074 5.201051 4.440067 6.597284 6.707785 5.346072 7.244253 7.748574 2.436870 2.789375 3.923280 4.245203 0.000000 6.366563 8.306989 2.139094 2.880335 2.208000 2.922233 1.109031 3.102141 4.105745 5.269465 5.571283 4.907244 6.968361 7.194356 5.858634 7.673288 8.285903 3.086328 2.448680 2.923607 3.975741 1.792555 0.000000 4.685919 9.405318 2.146127 2.843814 3.379139 2.224509 3.270802 1.107736 2.860521 4.236829 5.425251 5.695059 6.666591 8.042010 7.065160 7.865929 9.922265 3.936409 4.220316 2.401915 2.809288 4.176028 3.620991 0.000000 4.885568 9.503543 2.140279 2.920129 3.003784 2.223929 3.181857 1.109910 3.018246 4.406437 5.564041 5.783976 6.824627 8.148018 7.143292 8.006495 9.988815 3.026761 4.046496 3.079481 2.443273 3.787465 4.003549 1.789897 0.000000 2.456584 7.770344 2.617696 2.143510 4.763886 4.130397 4.095201 2.588240 1.102800 2.152087 3.556695 4.239434 4.644576 6.369906 5.643930 5.947955 8.519904 5.026864 5.778046 4.564054 4.707801 4.545709 4.588831 2.315438 2.515732 0.000000 4.092764 4.660640 3.355010 2.237297 5.216576 5.695652 3.739342 4.735128 2.837004 2.824054 2.170810 1.092114 3.432264 3.436380 2.173142 3.918982 4.961152 5.499586 5.928512 6.049254 6.646156 3.366650 3.860797 5.028495 5.083849 3.934440 0.000000 2.383971 4.558613 6.293069 4.997610 8.618846 8.469503 7.390254 7.016997 4.116428 2.639158 2.164902 3.424509 1.094861 3.439741 3.917682 2.176704 5.863547 8.821500 9.544113 8.814818 9.210031 7.301196 7.618424 6.799318 6.982010 4.648383 4.322056 0.000000 5.846771 2.786283 5.759708 4.726006 7.306230 8.017509 5.808464 7.191164 5.223614 4.756766 3.448855 2.168497 3.917391 2.192170 1.094363 3.456069 2.586610 7.538731 7.836851 8.312889 8.990524 5.189133 5.738583 7.492403 7.539614 6.324059 2.492313 5.011867 0.000000 4.834788 2.561582 7.881105 6.538988 10.062027 10.218399 8.660258 8.902120 6.049829 4.678313 3.465024 3.920863 2.183449 2.168630 3.439401 1.094237 4.023936 10.257512 10.872251 10.539016 11.064712 8.334584 8.756189 8.819566 8.971109 6.827867 5.012976 2.538464 4.349255 0.000000 8.382739 2.048705 9.398178 8.273941 10.976564 11.687930 9.484688 10.791490 8.508146 7.629032 6.129267 5.367655 5.710195 3.328132 3.963219 4.431448 1.099824 11.164842 11.470606 11.956789 12.656600 8.824739 9.360735 11.004679 11.073714 9.560899 6.057329 6.607284 3.680713 4.486785 0.000000 7.557444 2.133459 8.013300 6.963879 9.530546 10.234851 8.013342 9.431506 7.343199 6.650023 5.207280 4.230299 5.125646 2.780163 2.881063 4.100280 1.107280 9.832635 9.960065 10.412476 11.248675 7.430314 7.768942 9.623377 9.841654 8.421382 4.758008 6.135949 2.383528 4.524409 1.804890 0.000000 7.544635 2.133219 8.014423 6.963342 9.459978 10.270522 8.019906 9.433444 7.336795 6.640436 5.199047 4.223009 5.118272 2.775616 2.875255 4.094897 1.107288 9.558121 9.966102 10.632243 11.199447 7.264870 8.008687 9.777661 9.665818 8.412336 4.751406 6.128225 2.379830 4.520485 1.804953 1.809517 0.000000 C13H16N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.15129999999988 AuxInfo=1/0/N:17,5,6,12,13,15,16,7,8,9,11,14,10,4,3,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.2,16.1/rA:33O1ONN2CCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s3s5;s3s6;s4;s1s9;s10;s11;s11;s2;s12s14;s13s14;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s12;s13;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9156674 0.1888914 0.1576483 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= 46158 LenC2= 7750 LenP2D= 25062. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 5.90D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 197 197 197 197 197 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -763.574808083662 -762.991845723154 0.582962360508 -763.588707094803 -0.596861371649 -763.836918222533 -0.248211127730 -763.843201412632 -0.006283190099 -763.888313867795 -0.045112455163 -763.889544856368 -0.001230988573 -763.889706458838 -0.000161602470 -763.889756214192 -0.000049755354 -763.889758601003 -0.000002386812 -763.889757081373 0.000001519630 -763.889753801722 0.000003279651 -763.889757637515 -0.000003835793 -763.889757690127 -0.000000052612 -763.889757783384 -0.000000093257 -763.889757801386 -0.000000018002 -763.889757801672 -0.000000000285 -763.889757801752 -0.000000000080 -763.889757801733 0.000000000018 -763.889757802 19 7.601723709025e+02 -4.004093951804e+03 1.368359345823e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523560. IVT= 144192 IEndB= 144192 NGot= 4160749568 MDV= 3950408621 LenX= 3950408621 LenY= 3950367376 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= 20503 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 4160749032 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214389174. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 8.68D-15 1.00D-09 XBig12= 6.82D+02 2.09D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 8.68D-15 1.00D-09 XBig12= 4.00D+02 3.77D+00. 99 vectors produced by pass 2 Test12= 8.68D-15 1.00D-09 XBig12= 1.48D+00 1.14D-01. 99 vectors produced by pass 3 Test12= 8.68D-15 1.00D-09 XBig12= 7.36D-04 2.76D-03. 66 vectors produced by pass 4 Test12= 8.68D-15 1.00D-09 XBig12= 1.31D-07 4.57D-05. 8 vectors produced by pass 5 Test12= 8.68D-15 1.00D-09 XBig12= 8.97D-12 3.07D-07. 2 vectors produced by pass 6 Test12= 8.68D-15 1.00D-09 XBig12= 1.39D-15 3.78D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 472 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 278.734 -2.633 187.835 0.702 -1.268 85.865 462.219 -35.238 446.736 2.023 -6.527 135.969 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1311.800S Tue May 2 23:34:47 2017 -18.79289 -18.72171 -14.06423 -14.04581 -9.96515 -9.96276 -9.95071 -9.95021 -9.94738 -9.92314 -9.92110 -9.92018 -9.90117 -9.89961 -9.89792 -9.89550 -9.89480 -0.96817 -0.95107 -0.91320 -0.80793 -0.76829 -0.71276 -0.69126 -0.68490 -0.67053 -0.63793 -0.61525 -0.55923 -0.54943 -0.54325 -0.52484 -0.49741 -0.48346 -0.46948 -0.46395 -0.42755 -0.41561 -0.41238 -0.40208 -0.39608 -0.39298 -0.38465 -0.38166 -0.37292 -0.36508 -0.34871 -0.34238 -0.33172 -0.33071 -0.32742 -0.32249 -0.30992 -0.30353 -0.30001 -0.27636 -0.26450 -0.22870 -0.22048 -0.19194 -0.18648 -0.18073 -0.08612 -0.02913 -0.02640 0.04527 0.04669 0.06424 0.07538 0.07590 0.07963 0.09201 0.09965 0.10569 0.11168 0.12717 0.12882 0.14229 0.15012 0.15758 0.16146 0.16611 0.16863 0.17185 0.17498 0.17749 0.18269 0.18954 0.19363 0.20845 0.20885 0.22668 0.22957 0.23177 0.23914 0.24833 0.25533 0.26980 0.27292 0.27995 0.28308 0.28527 0.29152 0.30023 0.30809 0.31615 0.32651 0.34156 0.34302 0.34783 0.35358 0.36020 0.36820 0.37709 0.38633 0.39129 0.39501 0.40385 0.41138 0.41525 0.42012 0.42834 0.43355 0.43679 0.44082 0.44948 0.45370 0.46544 0.48904 0.49622 0.51185 0.53205 0.54287 0.54899 0.59039 0.59786 0.61297 0.63229 0.64406 0.67333 0.67592 0.71785 0.73616 0.75142 0.76993 0.77704 0.78995 0.80404 0.83046 0.85607 0.87126 0.87265 0.89726 0.90887 0.92258 0.92873 0.95266 0.96350 0.98049 0.99399 0.99919 1.03667 1.04517 1.05079 1.05564 1.06434 1.07501 1.08077 1.09768 1.12609 1.14959 1.17014 1.18204 1.20078 1.20447 1.23828 1.26050 1.32591 1.36008 1.38250 1.42781 1.50140 1.60183 1.71809 1.78501 22.28349 22.46474 22.49559 22.51235 22.54694 22.58266 22.58752 22.59275 22.63695 22.66021 22.70499 22.73519 22.79543 31.39424 31.56705 41.55702 41.58140 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.263547 -0.260104 -0.129956 0.020114 -0.443935 -0.458032 -0.340522 -0.363207 -0.369536 0.070314 0.272632 -0.322484 -0.338068 0.323558 -0.367032 -0.362023 -0.537159 0.232977 0.231668 0.232266 0.235389 0.246407 0.227538 0.245561 0.241843 0.232871 0.287880 0.280330 0.235041 0.249807 0.245337 0.222074 0.221999 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 O O N N C C C C C C C C C C C C C -0.263547 -0.260104 -0.129956 0.020114 0.020710 0.009623 0.133423 0.124197 -0.136664 0.070314 0.272632 -0.034605 -0.057738 0.323558 -0.131991 -0.112216 0.152251 0.00000 1.84499575e+00 -2.49673159e+00 4.05738527e-02 2.78734110e+02 -2.63333015e+00 1.87835223e+02 7.01834566e-01 -1.26838622e+00 8.58654533e+01 -10.2150 -7.9462 -1.4143 -0.0001 0.0006 0.0007 19.5900 34.6015 56.4176 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.2249 34.5455 56.3801 65.2679 77.2894 131.9918 148.0575 158.8761 195.7391 203.0214 221.3197 237.7526 259.9569 305.4920 341.2854 361.3386 385.7800 416.7124 468.8099 506.7486 531.7079 569.4428 579.8059 627.1967 662.9194 678.3932 709.6932 762.2899 787.2073 803.0093 825.5750 852.6533 853.9861 857.4627 894.0052 906.0145 926.3218 981.7130 983.2568 986.2180 1000.0898 1001.3556 1058.0712 1082.3050 1104.6793 1109.9864 1111.8699 1151.3611 1154.7730 1159.0242 1173.0199 1179.1743 1208.6022 1230.5441 1235.2572 1248.0252 1296.2657 1301.7569 1304.7099 1311.1008 1330.7899 1335.4484 1370.8457 1383.5072 1425.4274 1435.9699 1466.7201 1470.2720 1471.7928 1473.6213 1484.9500 1492.9241 1496.4696 1499.5298 1529.8447 1577.6048 1616.6245 2957.6270 2961.1380 2969.9775 3007.1397 3015.8417 3022.0482 3049.7964 3055.5892 3065.3601 3082.9378 3096.9332 3125.5390 3149.3555 3150.5095 3169.4988 3177.6073 3.3872 3.1073 4.6760 3.7161 4.2087 4.4576 4.5717 2.6085 4.1550 3.1162 1.2699 1.9543 3.9029 3.6867 7.4892 3.6774 5.6382 3.0176 4.4716 2.9761 6.5005 1.9281 5.8095 6.8808 5.3357 3.6176 4.1883 4.0020 3.7910 2.9018 1.2927 1.9388 1.8356 1.6406 1.5640 2.5838 1.3780 1.7124 1.3772 8.2677 1.3472 2.9261 1.9835 3.3940 1.5015 1.3319 1.2609 1.3714 1.3327 1.6298 2.8009 1.3064 1.4118 2.8591 2.1879 1.5662 1.5157 1.3365 1.5489 1.2519 1.3860 1.6356 4.3391 4.4581 4.2723 1.1833 1.0500 1.0897 1.0761 1.0996 1.0992 1.1575 2.7312 5.1825 4.9106 7.4475 6.3283 1.0597 1.0328 1.0674 1.0896 1.0631 1.0761 1.1039 1.0867 1.0962 1.1012 1.1055 1.0995 1.0879 1.0885 1.0965 1.0953 0.0007 0.0022 0.0088 0.0093 0.0148 0.0458 0.0590 0.0388 0.0938 0.0757 0.0366 0.0651 0.1554 0.2027 0.5139 0.2829 0.4944 0.3087 0.5790 0.4503 1.0828 0.3684 1.1507 1.5948 1.3815 0.9809 1.2429 1.3701 1.3841 1.1024 0.5191 0.8305 0.7887 0.7107 0.7365 1.2496 0.6967 0.9723 0.7845 4.7379 0.7939 1.7287 1.3083 2.3424 1.0795 0.9668 0.9184 1.0711 1.0471 1.2899 2.2707 1.0703 1.2151 2.5508 1.9670 1.4373 1.5006 1.3344 1.5535 1.2679 1.4462 1.7186 4.8043 5.0276 5.1144 1.4375 1.3309 1.3879 1.3734 1.4069 1.4280 1.5200 3.6036 6.8659 6.7714 10.9208 9.7444 5.4615 5.3358 5.5471 5.8051 5.6968 5.7902 6.0497 5.9778 6.0689 6.1668 6.2467 6.3286 6.3573 6.3659 6.4899 6.5158 0.2385 1.0074 1.2067 0.4794 0.1699 5.5051 0.1358 7.5555 2.0158 2.3826 0.0389 1.1628 11.1495 3.1937 0.0256 1.4105 26.8596 0.0256 0.5514 11.2437 1.1224 2.5665 42.7574 1.2581 5.3640 8.9882 16.7914 5.9242 7.3773 27.4441 10.9038 38.6132 4.8588 62.3921 25.9222 5.8540 2.5796 11.6426 1.6009 48.9929 0.4491 7.0299 12.1324 37.4021 5.9826 21.9323 0.2996 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