Gaussian 09 GINC-KIMIK2065 CBGUSER 000278183 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 238.17669999999987 0 1 AuxInfo=1/0/N:19,17,18,12,14,13,15,8,10,9,11,16,6,7,5,4,3,1,2/E:(2,3)(4,5,6,7)(8,9,10,11)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,17.1/rA:34OON1CCC3C3C3C3C3C3C3C3C3C3C2C3C3CHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s4;s4;s6;s7;s6;s7;s8;s9;s10;s11;s3s5;s12s14;s13s15;s2;s5;s8;s9;s10;s11;s1;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30225.inp" -scrdir="/scratch/" chk=000278183.chk nprocshared=4 mem=3GB #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 000278183 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 17 18 19 19 19 4 25 5 19 16 5 6 7 16 20 8 10 9 11 12 21 13 22 14 23 15 24 17 26 18 27 17 28 18 29 30 31 32 33 34 1.4329 0.9912 1.4418 1.4435 1.1538 1.5751 1.5244 1.522 1.4697 1.1171 1.4055 1.3996 1.4031 1.4003 1.3961 1.0922 1.3964 1.089 1.399 1.0919 1.3983 1.0943 1.3991 1.0889 1.3998 1.0886 1.3971 1.0886 1.3977 1.0891 1.0886 1.0888 1.0952 1.0983 1.0929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 1 1 1 5 5 6 2 2 2 4 4 16 4 4 8 4 4 9 6 6 12 7 7 13 6 6 14 7 7 15 8 8 17 9 9 18 10 10 17 11 11 18 12 12 14 13 13 15 2 2 2 32 32 33 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 18 18 18 19 19 19 19 19 19 25 19 5 6 7 6 7 7 4 16 20 16 20 20 8 10 10 9 11 11 12 21 21 13 22 22 14 23 23 15 24 24 17 26 26 18 27 27 17 28 28 18 29 29 14 30 30 15 31 31 32 33 34 33 34 34 109.7045 115.0673 107.7088 108.1178 106.5588 113.7233 108.231 112.17 103.2578 110.0696 109.8042 111.967 111.4243 110.1198 117.852 122.8254 119.2763 119.6979 120.2136 120.0857 120.3777 119.742 119.8793 119.8013 120.2654 119.9295 120.2529 120.6078 119.1247 119.8532 119.5497 120.5971 120.0812 119.8724 120.0461 120.1476 119.8992 119.9533 120.2547 119.7234 120.021 120.1241 119.7496 120.1257 119.741 120.0764 120.1817 119.9874 119.9614 120.0511 110.4316 102.0276 110.8662 110.5611 111.5127 111.073 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A57 A58 3 3 16 16 5 5 11 11 -1 -2 181.072 estimate D2E/DX2|estimate D2E/DX2 179.8783 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 25 25 25 19 19 19 5 5 5 1 1 1 6 6 6 7 7 7 1 1 5 5 7 7 1 1 5 5 6 6 4 4 10 10 4 4 8 8 4 4 11 11 4 4 9 9 6 6 21 21 7 7 22 22 6 6 23 23 7 7 24 24 8 8 26 26 9 9 27 27 10 10 28 28 11 11 29 29 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 4 4 4 5 5 5 19 19 19 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 5 6 7 4 16 20 32 33 34 2 16 20 2 16 20 2 16 20 8 10 8 10 8 10 9 11 9 11 9 11 12 21 12 21 14 23 14 23 13 22 13 22 15 24 15 24 17 26 17 26 18 27 18 27 17 28 17 28 18 29 18 29 14 30 14 30 15 31 15 31 12 30 12 30 13 31 13 31 56.7122 -66.5753 172.6605 -178.8491 61.4652 -59.9212 -66.5039 175.9433 57.6069 -52.0912 66.2807 -169.8903 67.7035 -173.9246 -50.0956 -166.9361 -48.5642 75.2649 -74.3494 103.1572 166.0879 -16.4055 42.8529 -139.6405 170.3698 -10.245 -74.0326 105.3525 52.2392 -128.3757 178.8865 -0.7556 1.2885 -178.3536 -178.9086 -0.3047 -1.436 177.1679 179.1151 -1.5919 -0.2708 179.0221 -179.259 0.6636 0.1237 -179.9536 -0.3005 179.8733 179.3411 -0.4851 0.1706 -179.8776 -179.1247 0.8271 0.6009 -179.7526 -178.0236 1.6229 0.1241 179.8224 -179.7978 -0.0995 -0.548 179.7998 179.2779 -0.3743 0.0764 -179.8587 -179.8754 0.1895 0.3997 -179.9485 -179.2458 0.406 -0.2244 179.7106 -179.9216 0.0135 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 181 204 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 53745 LenC2= 9590 LenP2D= 31722. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.83D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00183 0.00465 0.00835 0.01068 0.01115 0.01306 0.01441 0.01464 0.01979 0.02060 0.02084 0.02093 0.02094 0.02099 0.02102 0.02108 0.02110 0.02112 0.02114 0.02116 0.02118 0.02119 0.02124 0.02131 0.05356 0.05682 0.06416 0.06797 0.07866 0.08375 0.09251 0.09976 0.10591 0.11788 0.14844 0.15881 0.15938 0.15994 0.15999 0.16000 0.16000 0.16000 0.16001 0.16005 0.16023 0.16051 0.16178 0.16344 0.17497 0.18615 0.19857 0.21920 0.21999 0.22003 0.22024 0.23382 0.23631 0.23884 0.25469 0.25681 0.26913 0.29238 0.31032 0.31875 0.32729 0.33851 0.33923 0.34227 0.34311 0.34560 0.34769 0.34882 0.34920 0.34944 0.34950 0.34971 0.34976 0.34987 0.35372 0.37017 0.39504 0.40355 0.41597 0.41705 0.42034 0.42245 0.44359 0.45435 0.45559 0.45655 0.45905 0.45914 0.46146 0.47281 0.49232 1.13691 RFO step: Lambda=-4.18478374D-08. 1 2 0.00075524 0.00000027 0.00000015 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 2.77767 1.87885 2.77489 2.77941 2.25334 2.96534 2.91790 2.90762 2.80346 2.09953 2.68175 2.67514 2.67870 2.67399 2.66444 2.06884 2.66797 2.07197 2.67229 2.06974 2.66951 2.06522 2.67390 2.07066 2.67275 2.07068 2.66836 2.07087 2.67119 2.07047 2.07055 2.07082 2.09204 2.07897 2.09535 1.85968 1.99589 1.86620 1.91699 1.87302 1.95039 1.90814 1.94580 1.84141 1.92861 1.93385 1.95981 1.92258 1.87842 2.03971 2.17099 2.07209 2.09460 2.10202 2.08607 2.10778 2.07288 2.10251 2.09960 2.09399 2.08929 2.10477 2.11092 2.06726 2.09556 2.07500 2.11261 2.09759 2.09038 2.09522 2.09623 2.09083 2.09608 2.09987 2.08829 2.09501 2.10097 2.08762 2.09457 2.08426 2.10022 2.09869 2.08787 2.09665 2.09865 1.94171 1.84104 1.93460 1.91761 1.91189 1.91595 3.21048 3.12910 0.92220 -1.19723 2.96792 -3.08422 1.07670 -1.00373 -1.11380 3.09088 1.01812 -0.98797 1.11397 -3.07593 1.11021 -3.07104 -0.97775 -3.01041 -0.90847 1.18482 -0.79246 2.37976 -2.86063 0.31159 1.28132 -1.82964 2.89551 -0.27989 -1.36959 1.73820 0.79568 -2.37972 -3.11155 0.03530 0.00123 -3.13511 3.10891 -0.05616 -0.00152 3.11658 3.09946 -0.06913 -0.00864 3.10596 -3.10911 0.03839 -0.00116 -3.13684 0.00093 3.14134 3.13718 -0.00560 0.00984 3.14099 -3.10482 0.02633 -0.00033 3.13519 -3.11902 0.01651 0.00980 -3.13850 -3.13783 -0.00295 -0.00279 -3.14096 3.13999 0.00182 -0.00120 3.13660 -3.13232 0.00548 0.00250 3.14067 -3.13300 0.00517 -0.00861 3.13678 3.13972 0.00191 -0.00001 0.00002 -0.00007 0.00000 0.00004 -0.00001 0.00001 0.00004 0.00003 0.00000 0.00000 0.00001 0.00002 0.00002 0.00003 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00004 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00001 0.00004 0.00002 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00004 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00003 0.00000 0.00001 0.00000 0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00002 -0.00002 -0.00002 -0.00002 0.00002 0.00002 -0.00004 -0.00003 0.00004 -0.00003 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00030 0.00029 -0.00015 -0.00014 -0.00017 -0.00011 -0.00015 -0.00015 0.00003 0.00004 0.00004 0.00018 0.00018 0.00022 0.00020 0.00019 0.00024 0.00021 0.00020 0.00024 -0.00065 -0.00082 -0.00066 -0.00084 -0.00065 -0.00082 0.00016 0.00015 0.00016 0.00015 0.00014 0.00013 -0.00013 -0.00010 0.00003 0.00006 0.00012 0.00010 -0.00005 -0.00008 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00002 -0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00003 0.00002 0.00006 0.00005 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00004 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00002 0.00002 0.00003 0.00001 0.00001 0.00000 0.00000 -0.00009 0.00002 -0.00021 -0.00002 0.00003 0.00003 0.00002 0.00008 0.00010 0.00001 -0.00004 0.00005 0.00003 0.00002 0.00007 0.00002 0.00002 0.00001 -0.00004 0.00000 0.00001 0.00000 -0.00004 0.00001 0.00002 0.00001 0.00009 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00016 -0.00001 0.00001 -0.00003 0.00015 -0.00002 0.00003 -0.00013 -0.00001 0.00002 0.00007 -0.00006 0.00004 -0.00006 -0.00013 0.00015 -0.00001 0.00000 0.00004 -0.00004 0.00005 0.00005 -0.00009 0.00003 0.00002 -0.00005 -0.00002 -0.00004 0.00006 0.00002 -0.00004 0.00002 -0.00004 -0.00004 0.00008 0.00000 -0.00001 0.00001 0.00003 0.00003 -0.00005 0.00001 0.00000 0.00000 0.00000 0.00004 -0.00004 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00006 -0.00003 0.00001 -0.00014 0.00022 -0.00024 -0.00021 -0.00012 -0.00025 -0.00018 -0.00017 -0.00018 -0.00024 -0.00024 0.00013 0.00011 0.00003 0.00009 0.00007 -0.00001 -0.00007 -0.00008 -0.00017 0.00005 -0.00022 0.00006 -0.00021 0.00013 -0.00014 0.00054 0.00059 0.00064 0.00069 0.00055 0.00060 -0.00018 -0.00013 0.00008 0.00013 0.00008 0.00005 -0.00019 -0.00023 0.00006 0.00003 0.00000 -0.00002 -0.00004 -0.00013 0.00002 -0.00008 0.00006 -0.00004 0.00002 -0.00008 -0.00003 0.00003 0.00000 0.00006 0.00016 0.00009 0.00019 0.00013 -0.00001 0.00001 0.00008 0.00010 -0.00010 -0.00004 0.00000 0.00005 0.00003 0.00002 -0.00003 -0.00004 -0.00001 -0.00006 0.00006 0.00000 -0.00001 0.00000 -0.00003 -0.00002 -0.00003 0.00003 -0.00017 0.00000 0.00004 0.00001 0.00004 0.00010 0.00009 0.00001 -0.00001 0.00003 0.00005 0.00002 0.00007 0.00002 0.00003 0.00002 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00003 0.00001 0.00009 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00003 0.00012 -0.00001 0.00002 -0.00001 0.00013 -0.00003 0.00001 -0.00011 0.00001 -0.00002 0.00004 -0.00002 0.00001 -0.00003 -0.00013 0.00015 -0.00001 0.00001 0.00004 -0.00004 0.00005 0.00005 -0.00010 0.00003 0.00002 -0.00004 -0.00002 -0.00007 0.00009 0.00003 -0.00005 0.00002 -0.00005 -0.00003 0.00008 -0.00001 -0.00001 0.00001 0.00002 0.00003 -0.00005 0.00001 0.00000 0.00000 0.00000 0.00004 -0.00004 -0.00001 0.00001 0.00000 -0.00003 -0.00001 -0.00001 0.00006 -0.00002 0.00001 0.00016 0.00051 -0.00038 -0.00035 -0.00029 -0.00036 -0.00033 -0.00032 -0.00015 -0.00020 -0.00021 0.00031 0.00029 0.00025 0.00029 0.00027 0.00023 0.00014 0.00011 0.00008 -0.00060 -0.00105 -0.00060 -0.00105 -0.00051 -0.00096 0.00070 0.00074 0.00080 0.00084 0.00069 0.00073 -0.00030 -0.00023 0.00012 0.00019 0.00021 0.00014 -0.00024 -0.00031 0.00005 0.00004 0.00001 0.00000 -0.00003 -0.00013 0.00001 -0.00009 0.00007 -0.00005 0.00000 -0.00012 -0.00003 0.00003 -0.00002 0.00004 0.00018 0.00011 0.00025 0.00018 -0.00001 0.00001 0.00009 0.00011 -0.00013 -0.00008 -0.00002 0.00003 0.00003 0.00002 -0.00003 -0.00004 0.00001 -0.00004 0.00008 0.00003 -0.00001 0.00000 -0.00003 -0.00002 2.77763 1.87888 2.77471 2.77941 2.25337 2.96535 2.91794 2.90772 2.80355 2.09954 2.68175 2.67517 2.67875 2.67401 2.66451 2.06886 2.66800 2.07198 2.67228 2.06974 2.66953 2.06522 2.67389 2.07067 2.67278 2.07069 2.66844 2.07088 2.67122 2.07048 2.07056 2.07083 2.09205 2.07896 2.09537 1.85980 1.99587 1.86622 1.91698 1.87316 1.95036 1.90815 1.94570 1.84142 1.92860 1.93389 1.95979 1.92259 1.87839 2.03958 2.17114 2.07209 2.09461 2.10206 2.08603 2.10783 2.07293 2.10241 2.09962 2.09401 2.08924 2.10475 2.11085 2.06735 2.09558 2.07496 2.11263 2.09754 2.09035 2.09530 2.09622 2.09082 2.09609 2.09989 2.08832 2.09495 2.10097 2.08762 2.09457 2.08427 2.10026 2.09865 2.08786 2.09667 2.09865 1.94168 1.84103 1.93459 1.91767 1.91187 1.91597 3.21064 3.12961 0.92182 -1.19758 2.96763 -3.08458 1.07636 -1.00405 -1.11395 3.09068 1.01792 -0.98766 1.11426 -3.07567 1.11049 -3.07078 -0.97752 -3.01027 -0.90836 1.18490 -0.79306 2.37871 -2.86123 0.31055 1.28081 -1.83060 2.89621 -0.27915 -1.36879 1.73904 0.79637 -2.37899 -3.11185 0.03507 0.00135 -3.13492 3.10912 -0.05602 -0.00177 3.11627 3.09951 -0.06909 -0.00863 3.10595 -3.10914 0.03826 -0.00115 -3.13693 0.00100 3.14129 3.13718 -0.00572 0.00981 3.14102 -3.10485 0.02637 -0.00015 3.13530 -3.11877 0.01668 0.00978 -3.13849 -3.13775 -0.00284 -0.00293 -3.14104 3.13997 0.00186 -0.00118 3.13662 -3.13236 0.00544 0.00250 3.14062 -3.13293 0.00519 -0.00861 3.13678 3.13969 0.00190 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000011 0.002593 0.000755 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.169058e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 17 18 19 19 19 4 25 5 19 16 5 6 7 16 20 8 10 9 11 12 21 13 22 14 23 15 24 17 26 18 27 17 28 18 29 30 31 32 33 34 1.4699 0.9942 1.4684 1.4708 1.1924 1.5692 1.5441 1.5386 1.4835 1.111 1.4191 1.4156 1.4175 1.415 1.41 1.0948 1.4118 1.0964 1.4141 1.0953 1.4126 1.0929 1.415 1.0957 1.4144 1.0958 1.412 1.0959 1.4135 1.0956 1.0957 1.0958 1.1071 1.1001 1.1088 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 4 5 1 1 1 5 5 6 2 2 2 4 4 16 4 4 8 4 4 9 6 6 12 7 7 13 6 6 14 7 7 15 8 8 17 9 9 18 10 10 17 11 11 18 12 12 14 13 13 15 2 2 2 32 32 33 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 18 18 18 19 19 19 19 19 19 25 19 5 6 7 6 7 7 4 16 20 16 20 20 8 10 10 9 11 11 12 21 21 13 22 22 14 23 23 15 24 24 17 26 26 18 27 27 17 28 28 18 29 29 14 30 30 15 31 31 32 33 34 33 34 34 106.5517 114.3558 106.9256 109.8354 107.3164 111.7493 109.3283 111.4863 105.5048 110.5013 110.8017 112.2887 110.1556 107.6255 116.8666 124.3886 118.7223 120.0116 120.4371 119.5231 120.767 118.7672 120.465 120.298 119.9768 119.7073 120.5944 120.9469 118.4454 120.0666 118.889 121.0435 120.1829 119.7699 120.0472 120.105 119.7957 120.0966 120.3136 119.6504 120.035 120.3767 119.6121 120.0101 119.4195 120.334 120.2462 119.6264 120.1295 120.2438 111.2517 105.4838 110.8442 109.8709 109.5432 109.776 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A57 3 16 5 11 -1 183.947 -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 25 25 25 19 19 19 5 5 5 1 1 1 6 6 6 7 7 7 1 1 5 5 7 7 1 1 5 5 6 6 4 4 10 10 4 4 8 8 4 4 11 11 4 4 9 9 6 6 21 21 7 7 22 22 6 6 23 23 7 7 24 24 8 8 26 26 9 9 27 27 10 10 28 28 11 11 29 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 4 4 4 5 5 5 19 19 19 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 5 6 7 4 16 20 32 33 34 2 16 20 2 16 20 2 16 20 8 10 8 10 8 10 9 11 9 11 9 11 12 21 12 21 14 23 14 23 13 22 13 22 15 24 15 24 17 26 17 26 18 27 18 27 17 28 17 28 18 29 18 29 14 30 14 30 15 31 15 31 12 30 12 30 13 31 13 52.8382 -68.5963 170.0492 -176.713 61.6901 -57.5098 -63.8161 177.0945 58.3341 -56.6064 63.8256 -176.2375 63.6101 -175.9578 -56.0209 -172.4837 -52.0516 67.8852 -45.4045 136.3503 -163.9019 17.8529 73.4145 -104.8307 165.9004 -16.0363 -78.4719 99.5914 45.5889 -136.3478 -178.2784 2.0227 0.0703 -179.6286 178.1276 -3.218 -0.0873 178.5671 177.5862 -3.9609 -0.4948 177.9581 -178.1391 2.1996 -0.0664 -179.7277 0.0535 179.9853 179.7472 -0.3209 0.5638 179.9655 -177.8933 1.5084 -0.0192 179.6332 -178.7067 0.9457 0.5615 -179.8227 -179.7846 -0.1688 -0.16 -179.9638 179.9083 0.1046 -0.069 179.714 -179.4689 0.3141 0.1431 179.947 -179.5079 0.296 -0.4932 179.724 179.8925 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.17669999999987 AuxInfo=1/0/N:19,17,18,12,14,13,15,8,10,9,11,16,6,7,5,4,3,1,2/E:(2,3)(4,5,6,7)(8,9,10,11)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,17.1/rA:34OON1CCC3C3C3C3C3C3C3C3C3C3C2C3C3CHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s4;s4;s6;s7;s6;s7;s8;s9;s10;s11;s3s5;s12s14;s13s15;s2;s5;s8;s9;s10;s11;s1;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.638528 0.000000 3.759132 3.393499 0.000000 1.432887 2.366696 3.537522 0.000000 2.430465 1.441767 2.623348 1.575106 0.000000 2.394898 2.962530 4.972934 1.524416 2.595542 0.000000 2.369101 3.699292 3.557888 1.521976 2.509449 2.528099 0.000000 3.063473 4.315336 6.013796 2.510195 3.876203 1.405461 2.924850 0.000000 3.683217 4.496672 4.248252 2.530064 3.172385 3.027957 1.403140 3.272834 0.000000 3.378309 2.861740 5.564257 2.568261 2.952394 1.399622 3.749832 2.420369 4.047050 0.000000 2.650081 4.539387 3.659579 2.534188 3.472186 3.664519 1.400274 3.818250 2.428875 4.966324 0.000000 4.325060 5.274669 7.320226 3.806082 5.016601 2.430811 4.273086 1.396076 4.390842 2.796083 5.179939 0.000000 4.782233 5.796989 4.907430 3.814299 4.419479 4.354293 2.422041 4.345895 1.396396 5.410748 2.799095 5.374448 0.000000 4.555124 4.172588 6.957497 3.845348 4.344029 2.426768 4.874887 2.791991 4.993444 1.399008 6.076232 2.418444 6.265441 0.000000 4.044360 5.832604 4.412566 3.818738 4.641392 4.818439 2.421853 4.768915 2.799713 6.128153 1.398313 6.034145 2.422550 7.156807 0.000000 2.963375 2.386011 1.153750 2.524467 1.469712 3.884101 2.846929 5.010678 3.574231 4.413055 3.321055 6.270776 4.505021 5.806096 4.310655 0.000000 4.943617 5.220426 7.729996 4.331356 5.207467 2.808111 5.088432 2.421719 5.138139 2.424597 6.168118 1.399140 6.251026 1.397094 7.119643 6.607819 0.000000 4.927490 6.365423 4.979963 4.318692 5.027998 5.098794 2.796797 4.991637 2.423407 6.314961 2.422896 6.120976 1.399836 7.239822 1.397660 4.817255 7.157997 0.000000 4.006453 1.443493 3.650531 3.728095 2.434315 4.292563 4.916996 5.680123 5.565336 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2.666854 7.256308 7.536650 1.107059 3.155890 6.550036 5.916029 4.353613 5.633110 3.922829 8.207124 7.795821 6.567941 7.615018 8.221127 8.515736 0.000000 4.609001 2.058523 4.622276 4.472501 3.371009 4.758091 5.821565 5.851701 6.539673 4.534455 6.624478 6.607823 7.837795 5.476428 7.912194 3.929047 6.450540 8.451824 1.100141 3.700237 6.329056 6.291901 3.977777 6.417941 3.866643 7.543483 8.514616 5.702333 8.634785 7.294841 9.499870 1.806609 0.000000 4.799826 2.133850 4.100247 4.134278 2.741047 4.451763 5.209382 5.784782 5.595483 3.977534 6.181625 6.557474 6.810136 5.036111 7.303422 3.338724 6.245992 7.580825 1.108809 2.535895 6.386185 5.224608 3.090449 6.258006 4.370241 7.604727 7.336146 5.138658 8.134286 7.120738 8.573123 1.810053 1.806993 0.000000 0.4580469 0.3542104 0.2399363 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= 215 215 215 216 217 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 53745 LenC2= 9576 LenP2D= 31543. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 8.37D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 216 216 216 216 216 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -822.473888296379 -822.514464059983 -0.040575763604 -822.654132774586 -0.139668714603 -822.213862704743 0.440270069843 -822.716495761218 -0.502633056475 -822.754311428977 -0.037815667759 -822.754649503992 -0.000338075014 -822.754722707599 -0.000073203607 -822.754732338397 -0.000009630799 -822.755004401274 -0.000272062876 -822.755003997334 0.000000403939 -822.755005013529 -0.000001016195 -822.755005144819 -0.000000131290 -822.755005267089 -0.000000122270 -822.755005271747 -0.000000004658 -822.755005272101 -0.000000000354 -822.755005272120 -0.000000000019 -822.755005272101 0.000000000020 -822.755005272 18 8.195071298065e+02 -4.698265341376e+03 1.665404548983e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 402653184 MDV= 106986522 LenX= 106986522 LenY= 106937681 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.33929255e+00 1.18989921e-01 -7.83815317e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004464194 0.006698912 0.024424108 -0.005678238 0.000157021 0.008980098 0.081593120 0.030845275 0.010346309 0.005586297 -0.003204545 -0.009065186 -0.006704477 -0.008605693 -0.001639112 0.006961017 0.003658750 -0.005666394 -0.005953548 0.003284872 0.001193914 0.005319939 -0.005429936 0.004796199 -0.003030450 0.001868797 -0.003932862 -0.002842938 0.009097347 -0.007400971 0.001213012 0.005462022 0.010743303 -0.000115638 -0.008107851 0.004489369 0.000840618 -0.004420473 -0.009016301 -0.006956681 0.003934312 -0.003617810 0.005853261 -0.001128688 0.006282369 -0.072884682 -0.030624406 -0.012711053 -0.010499131 -0.004019991 -0.001927357 0.008070477 -0.007333706 -0.002338141 -0.007890696 0.005507601 0.010418591 0.003306276 -0.002268305 0.002999820 0.001931906 -0.000570194 0.000202770 -0.004061268 0.000432755 -0.003249740 0.000476925 -0.000760457 -0.000293842 -0.001227758 -0.000265562 -0.001682960 -0.000476336 0.000585051 -0.002962908 -0.000692032 -0.004315705 0.001470512 0.000201674 -0.002398152 -0.004302985 -0.003770561 0.002418769 -0.002349534 0.003122999 -0.000818397 0.003021504 -0.004483271 -0.002132260 -0.000837386 0.003536988 -0.003307595 -0.000969037 0.005683823 0.005721126 -0.001565782 -0.000027568 0.007871088 -0.003772548 -0.000867251 0.002168217 -0.010066955 0.081593120 0.012889818 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -822.767543842683 -822.767599651045 -0.000055808362 -822.767599260958 0.000000390086 -822.767600005310 -0.000000744352 -822.767600029549 -0.000000024239 -822.767600074157 -0.000000044607 -822.767600074803 -0.000000000647 -822.767600074837 -0.000000000034 -822.767600074814 0.000000000023 -822.767600075 9 8.185542928890e+02 -4.659965550236e+03 1.646799138187e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 402653184 MDV= 106986522 LenX= 106986522 LenY= 106937681 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.800271 -18.769030 -14.023738 -10.007067 -9.991522 -9.958003 -9.954101 -9.923914 -9.919619 -9.914978 -9.913193 -9.912143 -9.910802 -9.908272 -9.907597 -9.907526 -9.906722 -9.904812 -9.901158 -0.974591 -0.939949 -0.842804 -0.788945 -0.776757 -0.737397 -0.691925 -0.681121 -0.677535 -0.673641 -0.629894 -0.604538 -0.558342 -0.550294 -0.541535 -0.521273 -0.498347 -0.480287 -0.467732 -0.463649 -0.453466 -0.430202 -0.410581 -0.405514 -0.401163 -0.394902 -0.385550 -0.382712 -0.378618 -0.376044 -0.371989 -0.332074 -0.328148 -0.323698 -0.318852 -0.313962 -0.309035 -0.308347 -0.303515 -0.299871 -0.291221 -0.281539 -0.250495 -0.244305 -0.230436 -0.225512 -0.224822 -0.218899 -0.052153 -0.049519 -0.042605 -0.037188 -0.031488 -0.018256 0.033203 0.063405 0.072633 0.087935 0.089400 0.092488 0.095211 0.108239 0.113633 0.124020 0.130563 0.133503 0.134383 0.142188 0.142783 0.149645 0.154740 0.158845 0.167672 0.173405 0.186244 0.197455 0.201972 0.208940 0.214158 0.227037 0.227393 0.239291 0.245751 0.249503 0.252352 0.262918 0.271699 0.276578 0.279917 0.284647 0.295343 0.306399 0.311605 0.323860 0.335900 0.337315 0.339967 0.349138 0.351650 0.355389 0.361340 0.366113 0.368532 0.380126 0.386373 0.390207 0.400424 0.403427 0.411002 0.412535 0.418823 0.425433 0.428830 0.442973 0.448167 0.454134 0.467244 0.473306 0.481646 0.498581 0.507426 0.512751 0.529368 0.542114 0.546975 0.573386 0.581750 0.593681 0.598459 0.616275 0.619735 0.627644 0.632095 0.641429 0.651219 0.670735 0.673009 0.693708 0.710169 0.723993 0.735545 0.755454 0.778025 0.814767 0.823224 0.844643 0.879692 0.885780 0.908341 0.912115 0.929389 0.939296 0.943367 0.952954 0.964879 0.981732 1.002446 1.021094 1.034360 1.035619 1.054655 1.064805 1.083240 1.090374 1.100215 1.120307 1.134715 1.162198 1.174667 1.204419 1.245265 1.259539 1.298693 1.302290 1.345242 1.363209 1.407468 1.438466 1.504630 1.517281 1.733514 1.810444 22.283650 22.390176 22.457193 22.522023 22.552171 22.552993 22.559424 22.582167 22.628596 22.643587 22.673571 22.682888 22.693381 22.716719 22.775263 22.787757 31.492252 41.514005 41.568954 29.117777 29.116940 22.047583 15.958103 15.958354 15.958406 15.947837 15.953910 15.953892 15.954306 15.955453 15.956056 15.955715 15.954286 15.954268 15.955688 15.956125 15.955739 15.954304 2.388829 2.554442 2.250737 1.545797 1.497917 1.662710 1.635709 1.608492 1.630892 1.622703 1.662249 1.682130 1.416362 1.474400 1.509063 1.517470 1.445886 1.211368 1.260244 1.411698 1.270402 1.368844 1.405645 1.348059 1.201090 1.348883 1.385325 1.408853 1.249388 1.367757 1.220348 1.185020 1.444225 1.504649 1.216572 1.646669 1.789997 1.382703 1.553916 1.480070 1.836031 1.857643 1.848793 1.908792 1.315863 1.623516 1.228788 1.325463 1.644150 1.508590 1.449120 1.458817 1.703931 1.743066 1.755881 1.515591 1.948655 1.442388 1.523151 1.482769 1.404413 1.763369 1.446650 1.334361 1.201926 1.332946 1.248084 1.569843 1.204094 1.213165 1.367894 1.411166 1.392195 1.363564 1.981877 1.491056 1.574309 1.579224 1.257103 1.160717 1.485941 1.389140 1.288945 1.414847 1.340002 1.459157 1.471502 1.508368 1.401909 1.496257 1.787344 1.663024 1.947126 1.566925 1.429157 1.651480 1.559255 1.556923 1.677987 1.652926 1.641106 1.838231 1.754567 1.606885 1.733654 1.606370 1.701593 1.734222 1.760111 1.970175 1.679664 1.737757 2.050090 1.767836 1.884821 1.722686 1.923827 1.912031 2.208739 2.167613 2.000364 1.940676 1.980919 1.768459 1.969288 1.941406 2.220604 2.363828 1.999862 3.064897 1.977552 2.767720 2.457065 2.189416 2.120934 2.003387 2.174955 2.290804 2.691401 2.617905 2.612820 2.420093 2.357091 3.811874 2.884341 2.980788 2.808572 2.799016 2.915458 2.914353 2.941041 2.948443 2.937755 2.898018 2.907379 2.875813 2.895408 2.984598 3.096474 2.820170 2.785046 3.032583 2.766516 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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|34 H 1S|2S 1.13234 0.85940 0.94270 0.93339 1.24951 1.18329 1.00796 0.43992 0.38757 0.31113 1.13240 0.85936 0.94349 0.92342 1.18375 0.99072 1.23220 0.39740 0.19693 0.41746 1.16046 0.82957 0.95476 0.76514 1.02265 0.84850 0.82964 0.16218 0.21287 0.21918 1.17446 0.81361 0.73313 0.65008 0.91355 0.87365 0.72479 0.06686 0.05259 0.00885 1.17444 0.81392 0.74418 0.59942 0.77698 0.83904 0.94556 0.04434 0.02024 0.17501 1.17439 0.81382 0.75101 0.42897 0.86196 0.84786 0.87538 -0.10334 -0.01676 -0.04528 1.17438 0.81385 0.74913 0.44413 0.86405 0.82608 0.90010 -0.06091 0.05417 -0.12327 1.17438 0.81400 0.75263 0.55721 0.89820 0.83064 0.88358 0.09652 0.13336 0.22116 1.17437 0.81399 0.75114 0.55200 0.89920 0.82524 0.89248 0.15896 0.15414 0.16546 1.17437 0.81400 0.75025 0.56032 0.89115 0.85784 0.87043 0.07215 0.18713 0.20387 1.17439 0.81400 0.75369 0.56385 0.86252 0.82819 0.92135 0.06411 0.15340 0.23714 1.17441 0.81413 0.75468 0.53272 0.88614 0.84994 0.86936 0.04078 0.19553 0.11160 1.17441 0.81413 0.75471 0.52796 0.87339 0.82670 0.90548 0.03164 0.17384 0.14952 1.17440 0.81411 0.75319 0.53580 0.88911 0.84069 0.87696 0.10183 0.11113 0.15827 1.17441 0.81413 0.75489 0.52978 0.88853 0.82099 0.89477 0.15602 0.13014 0.05768 1.17464 0.81363 0.78612 0.33230 0.91809 0.80874 0.77900 0.13057 0.20538 0.20940 1.17442 0.81415 0.75559 0.54028 0.90274 0.83947 0.85941 0.15625 0.13498 0.06220 1.17443 0.81416 0.75597 0.53955 0.88489 0.82989 0.88564 0.13046 0.19539 0.02719 1.17436 0.81431 0.74926 0.67927 0.97999 0.73357 0.91827 0.21089 0.07581 0.17186 0.50943 0.25338 0.51255 0.21880 0.51617 0.23685 0.52014 0.25926 0.51060 0.20342 0.47595 0.15698 0.51580 0.25629 0.51609 0.25875 0.51623 0.25852 0.51590 0.25597 0.51572 0.25417 0.51586 0.25579 0.51023 0.24633 0.51236 0.24525 0.51241 0.27793 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.447201 -0.277145 -0.004930 -0.011578 -0.133124 0.411984 0.358298 -0.361692 -0.386970 -0.381512 -0.372648 -0.229296 -0.231768 -0.255484 -0.221343 -0.157857 -0.239491 -0.237546 -0.507587 0.237192 0.268656 0.246973 0.220605 0.285980 0.367071 0.227910 0.225162 0.225249 0.228128 0.230114 0.228352 0.243448 0.242392 0.209658 0.00000 -1.32313067e+00 3.42385037e-02 -8.83849311e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3631 0.0870 -2.2465 4.0453 -112.5108 -102.5594 -105.4242 -11.4636 1.6664 -3.4474 -5.6793 4.2720 1.4073 -11.4636 1.6664 -3.4474 -35.9365 35.5206 2.1254 -29.7709 -70.1527 -1.3341 -3.3082 -1.8692 -6.3158 8.7833 -3260.8646 -2286.1141 -661.8425 -68.5437 53.1689 -106.6598 -57.1592 -33.2964 -29.4762 -955.5598 -639.2699 -486.6577 -30.2502 -59.4047 -13.8214 0 -822.7676001 8.0E-9 1.933E-5 -4.2224295,3.1761579,1.0462716,-8.5228864,1.2388993,-2.5630607 C01 [X(C16H15N1O2)] -1.3231307 0.0342385 -0.8838493 @ -0.000018011 -0.000002869 -0.000017129 0.000041998 -0.000047478 -0.000024919 0.000035061 0.000023096 -0.000011951 0.000023242 0.000016902 0.000062899 -0.000092733 0.000029991 -0.000003479 0.000006230 -0.000000777 -0.000043289 -0.000006019 -0.000000076 -0.000001083 0.000042133 0.000024316 -0.000004994 0.000005386 0.000004099 -0.000004480 -0.000025732 -0.000009630 -0.000009038 0.000008148 -0.000007572 0.000011699 -0.000040313 -0.000019912 -0.000000837 0.000002646 -0.000006874 -0.000009169 0.000029543 0.000023822 -0.000023188 0.000007022 0.000009370 0.000011484 -0.000018532 -0.000005451 0.000038616 -0.000003958 -0.000036649 0.000025740 0.000015868 -0.000001163 0.000001738 -0.000014146 0.000010721 0.000011884 -0.000001666 -0.000002266 -0.000004098 -0.000004833 -0.000005640 0.000007026 0.000001768 -0.000001919 -0.000005355 0.000005550 0.000005629 0.000004039 -0.000004245 0.000010282 -0.000000090 -0.000006898 0.000016903 0.000009847 0.000008403 -0.000010247 0.000003422 0.000007386 0.000002115 -0.000001108 -0.000004361 -0.000011620 -0.000008103 0.000004980 0.000005957 0.000010117 0.000000096 -0.000006756 -0.000011212 0.000010382 0.000004693 0.000006760 -0.000000884 -0.000000579 -0.000002922 -0.000009387 -0.000007117 -0.000006838 -0.000004126 -0.000003301 -0.000011987 238.17669999999987 AuxInfo=1/0/N:19,17,18,12,14,13,15,8,10,9,11,16,6,7,5,4,3,1,2/E:(2,3)(4,5,6,7)(8,9,10,11)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,17.1/rA:34OON1CCC3C3C3C3C3C3C3C3C3C3C2C3C3CHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s4;s4;s6;s7;s6;s7;s8;s9;s10;s11;s3s5;s12s14;s13s15;s2;s5;s8;s9;s10;s11;s1;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000278183 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C16H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.17669999999987 0 1 AuxInfo=1/0/N:19,17,18,12,14,13,15,8,10,9,11,16,6,7,5,4,3,1,2/E:(2,3)(4,5,6,7)(8,9,10,11)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,17.1/rA:34OON1CCC3C3C3C3C3C3C3C3C3C3C2C3C3CHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s4;s4;s6;s7;s6;s7;s8;s9;s10;s11;s3s5;s12s14;s13s15;s2;s5;s8;s9;s10;s11;s1;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30988.inp" -scrdir="/scratch/" chk=000278183-Freq.chk nprocshared=4 mem=3GB #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 000278183 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000307 0.000090 0.094160 0.029682 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.867044e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1371.8445040715 220 516 220 67 67 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.17669999999987 AuxInfo=1/0/N:19,17,18,12,14,13,15,8,10,9,11,16,6,7,5,4,3,1,2/E:(2,3)(4,5,6,7)(8,9,10,11)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,17.1/rA:34OON1CCC3C3C3C3C3C3C3C3C3C3C2C3C3CHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s4;s4;s6;s7;s6;s7;s8;s9;s10;s11;s3s5;s12s14;s13s15;s2;s5;s8;s9;s10;s11;s1;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.738563 0.000000 3.784226 3.445834 0.000000 1.469879 2.418780 3.607513 0.000000 2.442519 1.468407 2.674324 1.569191 0.000000 2.466781 2.945432 5.043422 1.544088 2.577249 0.000000 2.423700 3.780153 3.714889 1.538649 2.535361 2.547954 0.000000 2.874245 4.118562 6.122726 2.525595 3.863668 1.419122 3.189769 0.000000 3.745256 4.587296 4.526192 2.560973 3.260245 3.002810 1.417508 3.664803 0.000000 3.700433 3.116806 5.616242 2.618652 2.967124 1.415622 3.566879 2.439005 3.603737 0.000000 2.723787 4.630869 3.714299 2.564297 3.461625 3.748020 1.415013 4.102271 2.447121 4.911123 0.000000 4.233994 5.117035 7.438024 3.841400 5.023911 2.459476 4.467537 1.409961 4.660410 2.820843 5.429624 0.000000 4.865334 5.900858 5.202860 3.861710 4.505050 4.365442 2.453949 4.830228 1.411829 4.958327 2.827102 5.744539 0.000000 4.835581 4.353016 7.029703 3.905199 4.373957 2.457931 4.746291 2.817459 4.613909 1.414115 6.066638 2.441064 5.854127 0.000000 4.129524 5.937086 4.522595 3.862571 4.655445 4.903993 2.449646 5.163240 2.821292 5.973403 1.412646 6.376812 2.444404 7.051491 0.000000 2.951482 2.425483 1.192415 2.535561 1.483528 3.896193 2.918322 5.046752 3.749460 4.427852 3.304779 6.320298 4.681074 5.840433 4.338998 0.000000 5.056938 5.220074 7.836156 4.388805 5.236032 2.847306 5.119556 2.448713 5.070218 2.451375 6.289992 1.414968 6.207558 1.412034 7.231632 6.660673 0.000000 5.022758 6.479815 5.204952 4.374524 5.086092 5.159825 2.836405 5.476526 2.448842 5.999370 2.452176 6.521111 1.414357 6.968109 1.413535 4.933560 7.203540 0.000000 4.131563 1.470802 3.680872 3.788063 2.469987 4.283503 4.994889 5.516883 5.652669 4.120553 5.809283 6.404571 6.897604 5.251040 7.030604 2.948208 6.297798 7.509303 0.000000 3.414140 2.132919 3.188655 2.213184 1.111022 2.800734 2.848441 4.197015 3.066567 2.734257 3.980361 5.187073 4.282136 4.095849 4.980076 2.105559 5.152526 5.107531 2.734516 0.000000 2.571338 4.514965 6.084019 2.676894 4.183277 2.169754 3.101667 1.094783 3.826077 3.426692 3.647773 2.179861 4.832258 3.912201 4.684641 5.127817 3.443560 5.200384 5.976262 4.706520 0.000000 4.142329 4.467899 5.004772 2.762661 3.280916 2.725960 2.182801 3.528716 1.096438 2.906706 3.441665 4.295634 2.174787 3.801641 3.917333 4.086277 4.415357 3.439931 5.449140 2.803839 3.992636 0.000000 4.063781 2.767543 5.185946 2.871215 2.617977 2.190484 3.803976 3.442168 3.762926 1.095259 5.165757 3.915612 5.096741 2.162125 6.204054 4.028362 3.431494 6.181049 3.456432 2.085486 4.344714 3.009648 0.000000 2.311621 4.518412 3.592572 2.747795 3.598610 4.034003 2.165831 4.299201 3.431478 5.297543 1.092868 5.679655 3.919876 6.471321 2.186826 3.299767 6.638016 3.448071 5.702668 4.364624 3.690540 4.336563 5.574712 0.000000 0.994244 2.237384 3.998921 1.995426 2.513434 2.681909 3.273026 3.160520 4.509177 3.694633 3.684177 4.374855 5.720813 4.777305 5.095484 3.142597 5.063565 5.966322 3.579319 3.529612 3.036098 4.740660 3.990173 3.216866 0.000000 4.879503 6.069656 8.293432 4.698637 5.989786 3.448681 5.197465 2.173211 5.419190 3.916570 5.982234 1.095746 6.365254 3.436041 6.842125 7.216737 2.180699 7.020698 7.390438 6.222357 2.509104 5.158512 5.011341 6.172692 5.051172 0.000000 5.851860 6.653990 6.044117 4.734799 5.272581 5.025289 3.444761 5.485918 2.175179 5.386402 3.922844 6.212078 1.095757 6.125277 3.439140 5.520338 6.507979 2.180689 7.563965 4.856523 5.611881 2.499806 5.473381 5.015592 6.664766 6.824042 0.000000 5.788273 4.892069 7.632270 4.790885 4.999335 3.446413 5.621283 3.913282 5.350653 2.175750 6.988300 3.436519 6.544059 1.095857 7.935438 6.456122 2.178019 7.750421 5.536047 4.547974 5.007996 4.418110 2.478012 7.431433 5.660507 4.345340 6.687260 0.000000 4.741917 6.710213 4.972358 4.736586 5.498681 5.843886 3.439675 6.004392 3.916927 6.982986 2.173839 7.229991 3.438596 8.064058 1.095644 4.995763 8.177871 2.178927 7.776883 5.921328 5.388657 5.012922 7.225775 2.517665 5.692252 7.605026 4.346773 8.976233 0.000000 6.115014 6.221651 8.919823 5.484248 6.302859 3.942994 6.174329 3.442741 6.037812 3.444891 7.328776 2.183726 7.096320 2.180143 8.215721 7.740249 1.095689 8.120735 7.222996 6.169371 4.351572 5.334894 4.332886 7.686656 6.087456 2.516990 7.298201 2.512465 9.154518 0.000000 6.083815 7.549741 6.044380 5.470300 6.139106 6.221873 3.932236 6.477524 3.442072 7.020985 3.445347 7.453424 2.181104 7.932372 2.181586 5.895935 8.131706 1.095832 8.535019 6.110781 6.171213 4.344604 7.189397 4.356239 7.036930 7.887111 2.513900 8.682280 2.513474 9.000476 0.000000 4.397084 2.137574 3.055511 4.200632 2.788321 5.004187 5.222513 6.229031 5.959077 5.019625 5.821211 7.245844 7.083244 6.238517 6.973361 2.666855 7.256308 7.536650 1.107059 3.155890 6.550037 5.916029 4.353613 5.633110 3.922829 8.207125 7.795821 6.567941 7.615018 8.221126 8.515736 0.000000 4.609002 2.058524 4.622276 4.472501 3.371009 4.758091 5.821566 5.851702 6.539674 4.534455 6.624477 6.607823 7.837795 5.476427 7.912195 3.929048 6.450540 8.451824 1.100142 3.700238 6.329056 6.291901 3.977777 6.417941 3.866643 7.543484 8.514616 5.702333 8.634785 7.294841 9.499870 1.806609 0.000000 4.799826 2.133850 4.100247 4.134279 2.741047 4.451763 5.209382 5.784782 5.595482 3.977534 6.181624 6.557474 6.810136 5.036110 7.303422 3.338724 6.245992 7.580825 1.108809 2.535895 6.386185 5.224608 3.090449 6.258005 4.370240 7.604727 7.336146 5.138658 8.134286 7.120738 8.573123 1.810052 1.806993 0.000000 C16H15NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.17669999999987 AuxInfo=1/0/N:19,17,18,12,14,13,15,8,10,9,11,16,6,7,5,4,3,1,2/E:(2,3)(4,5,6,7)(8,9,10,11)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,17.1/rA:34OON1CCC3C3C3C3C3C3C3C3C3C3C2C3C3CHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s4;s4;s6;s7;s6;s7;s8;s9;s10;s11;s3s5;s12s14;s13s15;s2;s5;s8;s9;s10;s11;s1;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4580469 0.3542104 0.2399363 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= 10440 NPrTT= 53745 LenC2= 9576 LenP2D= 31543. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 8.37D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 216 216 216 216 216 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -822.502926894832 -822.519801300803 -0.016874405971 -822.644884478165 -0.125083177363 -822.295017900095 0.349866578071 -822.743823362073 -0.448805461979 -822.767234091390 -0.023410729316 -822.767690568658 -0.000456477268 -822.767815987646 -0.000125418988 -822.767824833616 -0.000008845970 -822.767479794307 0.000345039309 -822.767478235404 0.000001558903 -822.767480751245 -0.000002515841 -822.767481107020 -0.000000355775 -822.767481369306 -0.000000262286 -822.767481376840 -0.000000007535 -822.767481377486 -0.000000000645 -822.767481377604 -0.000000000119 -822.767481377585 0.000000000020 -822.767481378 18 8.185551274767e+02 -4.659966954988e+03 1.646799842063e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063847. IVT= 166822 IEndB= 166822 NGot= 402653184 MDV= 106986158 LenX= 106986158 LenY= 106937317 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300907095. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 3.61D+02 6.52D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 1.63D+02 2.56D+00. 102 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 9.60D-01 6.80D-02. 102 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 5.77D-04 2.01D-03. 78 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 7.50D-08 5.45D-05. 7 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 9.33D-12 4.16D-07. 3 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 1.96D-15 3.93D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 496 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 213.837 2.662 165.800 15.148 0.876 144.603 383.318 16.319 275.937 52.388 4.100 306.800 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2684.800S 2018-03-25T18:07:46.000+02:00 -18.80026 -18.76900 -14.02375 -10.00707 -9.99152 -9.95800 -9.95410 -9.92388 -9.91960 -9.91495 -9.91317 -9.91213 -9.91078 -9.90827 -9.90757 -9.90753 -9.90672 -9.90482 -9.90115 -0.97459 -0.93994 -0.84281 -0.78893 -0.77675 -0.73740 -0.69192 -0.68112 -0.67753 -0.67363 -0.62989 -0.60453 -0.55833 -0.55029 -0.54153 -0.52127 -0.49835 -0.48028 -0.46772 -0.46364 -0.45347 -0.43019 -0.41058 -0.40551 -0.40116 -0.39490 -0.38554 -0.38271 -0.37862 -0.37604 -0.37198 -0.33206 -0.32814 -0.32369 -0.31884 -0.31396 -0.30904 -0.30834 -0.30352 -0.29987 -0.29122 -0.28153 -0.25049 -0.24430 -0.23043 -0.22550 -0.22482 -0.21890 -0.05215 -0.04951 -0.04260 -0.03718 -0.03149 -0.01825 0.03322 0.06342 0.07264 0.08794 0.08942 0.09249 0.09524 0.10825 0.11363 0.12404 0.13058 0.13351 0.13439 0.14219 0.14280 0.14968 0.15476 0.15886 0.16769 0.17341 0.18625 0.19747 0.20198 0.20896 0.21419 0.22707 0.22747 0.23930 0.24578 0.24955 0.25244 0.26296 0.27173 0.27662 0.27994 0.28471 0.29535 0.30643 0.31162 0.32391 0.33593 0.33734 0.34000 0.34913 0.35167 0.35540 0.36144 0.36612 0.36854 0.38021 0.38641 0.39027 0.40045 0.40344 0.41101 0.41252 0.41885 0.42546 0.42886 0.44300 0.44819 0.45422 0.46729 0.47332 0.48166 0.49859 0.50745 0.51277 0.52940 0.54213 0.54706 0.57341 0.58178 0.59371 0.59847 0.61628 0.61973 0.62764 0.63211 0.64142 0.65122 0.67075 0.67299 0.69371 0.71018 0.72399 0.73555 0.75545 0.77805 0.81477 0.82323 0.84465 0.87973 0.88582 0.90835 0.91212 0.92941 0.93930 0.94338 0.95296 0.96490 0.98175 1.00246 1.02111 1.03438 1.03563 1.05466 1.06482 1.08326 1.09040 1.10024 1.12034 1.13472 1.16224 1.17469 1.20444 1.24529 1.25958 1.29869 1.30230 1.34526 1.36321 1.40752 1.43848 1.50464 1.51728 1.73352 1.81047 22.28366 22.39019 22.45720 22.52203 22.55219 22.55301 22.55942 22.58217 22.62860 22.64360 22.67359 22.68290 22.69339 22.71673 22.77528 22.78777 31.49224 41.51401 41.56899 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.447418 -0.277197 -0.004888 -0.010755 -0.133332 0.411934 0.358378 -0.361705 -0.387054 -0.381360 -0.372851 -0.229381 -0.231833 -0.255482 -0.221355 -0.157926 -0.239475 -0.237596 -0.507427 0.237207 0.268625 0.246933 0.220575 0.285983 0.367059 0.227920 0.225204 0.225223 0.228135 0.230081 0.228372 0.243426 0.242355 0.209625 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N C C C C C C C C C C C C C C C C -0.080359 -0.277197 -0.004888 -0.010755 0.103875 0.411934 0.358378 -0.093080 -0.140122 -0.160786 -0.086868 -0.001461 -0.006629 -0.030259 0.006780 -0.157926 -0.009394 -0.009224 0.187979 0.00000 -1.34260146e+00 -1.39142216e-01 -8.42914281e-01 2.13836706e+02 2.66193546e+00 1.65799761e+02 1.51480059e+01 8.75951673e-01 1.44603414e+02 -18.2119 -6.7799 -3.3465 -0.0004 0.0000 0.0004 19.9337 27.4357 51.7916 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.6057 27.4079 51.7617 59.3089 70.1309 79.6610 119.3770 155.7301 185.4002 201.7578 213.2573 250.1258 269.8179 280.5826 295.1428 328.7901 339.5287 398.2526 402.3910 408.2836 438.5852 465.9728 506.9138 541.8736 578.2864 614.8056 616.2996 630.5644 661.7947 700.7096 703.5125 749.5251 762.3340 792.9322 847.3359 856.9714 859.3236 882.3613 912.3250 933.6590 949.9571 974.4714 981.3175 984.5426 990.7261 992.9980 996.6245 1000.8372 1027.6662 1028.5267 1034.1211 1047.4908 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