Gaussian 09 GINC-KIMIK2073 CBGUSER 000266854 EM64L-G09RevD.01 3-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 346.2499999999998 0 1 AuxInfo=1/0/N:25,23,21,18,14,19,20,15,16,12,9,17,11,13,10,22,24,8,4,6,5,7,2,3,1/E:(6,7)(8,9)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,22.1,23.1,24.1/rA:42SO1O1OOO1O1NCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s1;s8;s8;s1;s9;s10;s10;s11;s11;;s13;s15s17;s16s17;s14;s4s6s12;s18s21;s5s7s13;s17;s9;s9;s12;s12;s14;s15;s16;s19;s20;s18;s21;s23;s25;s25;s25;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2821.inp" -scrdir="/scratch/" chk=000266854.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 000266854 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 32 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 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 1.0078250 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 1 4 4 5 5 6 7 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 17 18 18 19 20 21 21 23 25 25 25 2 3 8 11 22 41 24 42 22 24 9 10 12 26 27 13 14 15 16 22 28 29 18 24 21 30 19 31 20 32 19 20 25 23 35 33 34 23 36 37 38 39 40 1.4433 1.4498 1.7563 1.7229 1.3745 0.9946 1.3756 0.9984 1.2129 1.2164 1.4839 1.4276 1.5399 1.113 1.1201 1.4162 1.4136 1.3999 1.4004 1.4926 1.1084 1.1343 1.4073 1.4708 1.3911 1.0892 1.3941 1.0965 1.3947 1.1021 1.4066 1.4055 1.492 1.3911 1.0953 1.0879 1.0889 1.4027 1.0914 1.0881 1.0986 1.1019 1.0991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 2 2 2 3 3 8 22 24 1 1 9 8 8 8 12 12 26 8 8 13 1 1 15 9 9 9 22 22 28 10 10 18 10 10 21 11 11 19 11 11 20 19 19 20 13 13 23 15 15 17 16 16 17 14 14 23 4 4 6 18 18 21 5 5 7 17 17 17 38 38 39 1 1 1 1 1 1 4 5 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 3 8 11 8 11 11 41 42 9 10 10 12 26 27 26 27 27 13 14 14 15 16 16 22 28 29 28 29 29 18 24 24 21 30 30 19 31 31 20 32 32 20 25 25 23 35 35 17 33 33 17 34 34 23 36 36 6 12 12 21 37 37 7 13 13 38 39 40 39 40 40 122.6949 108.4571 108.3584 105.3835 109.127 100.5574 112.6505 111.4658 118.2002 123.1595 116.8038 112.6239 110.3445 107.9801 109.3719 110.3048 105.9984 122.9243 118.048 119.019 119.9148 120.193 119.8849 111.6005 111.9498 111.0329 110.9887 107.5113 103.3774 119.7147 120.2128 120.0651 120.2619 119.5495 120.1665 120.2601 119.9557 119.782 120.1081 120.4025 119.4893 119.5588 120.226 120.21 120.6256 118.7923 120.5806 120.0231 119.8979 120.0782 120.1635 119.6275 120.2085 120.6545 119.7088 119.6344 119.5599 110.3384 130.0871 119.6589 120.2607 120.0802 119.1874 112.7854 127.9637 112.6496 110.5381 112.486 106.9546 106.9953 106.8775 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 2 2 3 3 11 11 2 2 3 3 8 8 41 41 42 42 1 1 1 10 10 10 1 1 9 9 8 8 8 26 26 26 27 27 27 8 8 14 14 8 8 13 13 1 1 16 16 1 1 15 15 9 9 28 28 29 29 10 10 24 24 10 10 18 18 10 10 30 30 11 11 31 31 11 11 32 32 20 20 25 25 19 19 25 25 19 19 19 20 20 20 13 13 35 35 14 14 36 36 1 1 1 1 1 1 1 1 1 1 1 1 4 4 5 5 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 21 21 21 21 8 8 8 8 8 8 11 11 11 11 11 11 22 22 24 24 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 22 22 22 22 22 22 18 18 18 18 24 24 24 24 21 21 21 21 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 25 25 25 25 25 25 23 23 23 23 23 23 23 23 9 10 9 10 9 10 15 16 15 16 15 16 6 12 7 13 12 26 27 12 26 27 13 14 13 14 22 28 29 22 28 29 22 28 29 18 24 18 24 21 30 21 30 19 31 19 31 20 32 20 32 4 6 4 6 4 6 23 35 23 35 5 7 5 7 23 36 23 36 17 33 17 33 17 34 17 34 15 33 15 33 16 34 16 34 38 39 40 38 39 40 21 37 21 37 18 37 18 37 -36.6624 127.3965 -169.6976 -5.6387 76.9135 -119.0276 -152.8252 26.1893 -16.9788 162.0357 93.5238 -87.4616 4.9721 -176.2785 5.3468 -177.3226 61.6678 -175.7991 -60.3711 -103.4045 19.1286 134.5566 -45.8732 133.0438 118.392 -62.691 -121.5505 113.3561 -1.6186 115.3714 -9.722 -124.6967 -0.8349 -125.9283 119.097 175.7979 -5.1856 -3.109 175.9074 -177.0577 1.2331 1.9027 -179.8064 179.4192 -0.0406 0.4016 -179.0582 -179.4729 0.4155 -0.4581 179.4303 -167.7795 10.7987 -42.1534 136.4248 70.2356 -111.1862 2.4297 -178.0171 -176.5883 2.965 175.2922 -7.664 -5.6948 171.349 0.0266 179.4805 -178.2536 1.2002 -0.1116 -179.7835 179.3491 -0.3229 0.2251 179.9854 -179.6643 0.096 -0.1216 179.5497 -179.29 0.3813 0.0648 -179.6941 179.2333 -0.5256 -28.6618 90.9261 -149.6928 152.1752 -88.2368 31.1443 -0.4864 179.672 179.9684 0.1268 -0.7535 179.0884 179.7922 -0.3659 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 223 252 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 42 42 42 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= 17766 NPrTT= 90675 LenC2= 15349 LenP2D= 47471. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 5.63D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 223 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00045 0.00464 0.00612 0.00776 0.00846 0.00888 0.01233 0.01552 0.01602 0.01774 0.01835 0.01902 0.01980 0.02013 0.02028 0.02049 0.02055 0.02065 0.02077 0.02091 0.02101 0.02106 0.02116 0.02125 0.02132 0.02134 0.02159 0.02270 0.03842 0.04035 0.04553 0.04899 0.05349 0.05401 0.06611 0.07154 0.07315 0.09466 0.09767 0.10843 0.11277 0.13040 0.13181 0.14084 0.15817 0.15864 0.15967 0.15984 0.15996 0.16000 0.16000 0.16000 0.16002 0.16011 0.16026 0.16046 0.16439 0.18306 0.18590 0.21956 0.22003 0.22319 0.22712 0.23160 0.23253 0.24355 0.24539 0.24599 0.24957 0.24990 0.25063 0.25358 0.26038 0.27762 0.28037 0.29813 0.30143 0.30468 0.31582 0.31772 0.32354 0.32487 0.32774 0.33311 0.33411 0.33505 0.33797 0.33860 0.34045 0.34075 0.34437 0.34660 0.34913 0.34942 0.35040 0.35053 0.36042 0.38250 0.40915 0.41073 0.41535 0.41832 0.43035 0.44505 0.44777 0.44973 0.45441 0.45852 0.46014 0.46638 0.47427 0.48030 0.48631 0.49163 0.49911 0.51523 0.54887 0.94694 0.97245 0.98536 RFO step: Lambda=-1.15347720D-07. 1 2 0.00112266 0.00000047 0.00000026 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 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 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 3.06443 3.07330 3.51952 3.56789 2.63618 1.88144 2.64808 1.88004 2.37016 2.37178 2.78792 2.67882 2.93726 2.08612 2.09326 2.70730 2.68926 2.65350 2.65535 2.86479 2.09237 2.08636 2.68232 2.81832 2.66131 2.07038 2.66806 2.06879 2.67055 2.07083 2.68556 2.68392 2.86825 2.66146 2.06594 2.07136 2.07105 2.67508 2.07054 2.06883 2.08588 2.09244 2.08592 2.13837 1.89331 1.87450 1.85036 1.88756 1.78929 1.90590 1.88971 2.01845 2.08293 2.18139 1.99251 1.84663 1.92708 1.92273 1.90324 1.86720 2.14987 2.06079 2.07208 2.05765 2.06328 2.16221 1.96174 1.94100 1.91829 1.87495 1.90265 1.86188 2.08418 2.12128 2.07396 2.11392 2.06715 2.10177 2.05122 2.10295 2.12879 2.04572 2.11396 2.12350 2.07279 2.10484 2.10524 2.11320 2.06493 2.10476 2.11496 2.08156 2.08666 2.11944 2.07670 2.08705 2.09374 2.08972 2.09910 2.12386 1.93929 2.21956 2.08695 2.09552 2.10072 2.11140 1.95564 2.21344 1.94846 1.93260 1.94748 1.87231 1.88799 1.87155 -0.67091 2.44142 -2.99719 0.11513 1.30835 -1.86251 -2.67319 0.45865 -0.33314 2.79870 1.61693 -1.53442 0.06305 -3.10942 0.06677 3.13450 1.26472 -2.90125 -0.88680 -1.84574 0.27148 2.28593 -0.98130 2.12781 2.12809 -1.04599 -1.96810 2.21210 0.15431 2.24052 0.13753 -1.92026 0.19627 -1.90672 2.31867 3.05609 -0.17964 -0.05282 2.99464 -3.11195 0.00149 -0.00137 3.11208 3.13419 0.01505 0.00295 -3.11619 -3.13854 -0.00137 -0.00734 3.12984 3.01823 -0.15633 -1.12428 1.98434 0.88693 -2.28763 0.06232 -3.10521 -2.98769 0.12796 2.79177 -0.42895 -0.44342 2.61904 0.04750 -3.13200 -3.06538 0.03830 0.00172 -3.13526 3.12051 -0.01647 0.00722 -3.13722 -3.12992 0.00882 -0.00167 3.13530 -3.11680 0.02017 -0.00297 3.14149 3.11215 -0.02657 -0.51182 1.57306 -2.62685 2.65673 -1.54157 0.54170 -0.01641 3.12399 -3.13147 0.00893 -0.03861 3.10419 3.14110 0.00071 -0.00002 -0.00005 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00014 0.00007 0.00007 -0.00004 0.00003 -0.00001 -0.00001 -0.00004 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00004 -0.00005 0.00001 0.00010 -0.00005 -0.00004 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 -0.00003 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00005 -0.00001 0.00006 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00000 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-0.00023 -0.00026 -0.00026 -0.00027 -0.00002 0.00000 -0.00006 -0.00004 0.00006 0.00004 0.00013 0.00010 3.06433 3.07315 3.51960 3.56786 2.63613 1.88146 2.64809 1.88007 2.37030 2.37183 2.78804 2.67880 2.93739 2.08609 2.09324 2.70719 2.68926 2.65352 2.65534 2.86486 2.09239 2.08636 2.68230 2.81836 2.66132 2.07040 2.66804 2.06879 2.67053 2.07084 2.68556 2.68394 2.86826 2.66146 2.06596 2.07138 2.07106 2.67512 2.07053 2.06884 2.08588 2.09244 2.08592 2.13830 1.89333 1.87449 1.85034 1.88753 1.78946 1.90586 1.88967 2.01856 2.08288 2.18132 1.99274 1.84633 1.92708 1.92266 1.90333 1.86723 2.14991 2.06076 2.07207 2.05759 2.06335 2.16220 1.96192 1.94097 1.91847 1.87469 1.90268 1.86175 2.08424 2.12125 2.07395 2.11394 2.06709 2.10181 2.05124 2.10293 2.12879 2.04570 2.11400 2.12348 2.07273 2.10488 2.10526 2.11319 2.06496 2.10474 2.11498 2.08151 2.08668 2.11950 2.07664 2.08704 2.09372 2.08968 2.09916 2.12372 1.93926 2.21974 2.08693 2.09546 2.10080 2.11147 1.95563 2.21338 1.94842 1.93261 1.94744 1.87232 1.88804 1.87156 -0.67107 2.44077 -2.99726 0.11458 1.30826 -1.86308 -2.67205 0.45967 -0.33212 2.79960 1.61798 -1.53349 0.06267 -3.10946 0.06675 3.13472 1.26412 -2.90200 -0.88769 -1.84582 0.27125 2.28556 -0.98093 2.12813 2.12793 -1.04619 -1.96719 2.21323 0.15550 2.24170 0.13894 -1.91879 0.19741 -1.90536 2.32010 3.05618 -0.17941 -0.05268 2.99491 -3.11202 0.00147 -0.00147 3.11201 3.13398 0.01485 0.00286 -3.11626 -3.13839 -0.00108 -0.00731 3.13000 3.01741 -0.15679 -1.12520 1.98378 0.88574 -2.28846 0.06225 -3.10525 -2.98790 0.12779 2.79118 -0.42927 -0.44388 2.61886 0.04751 -3.13206 -3.06542 0.03820 0.00180 -3.13518 3.12057 -0.01641 0.00727 -3.13719 -3.13002 0.00871 -0.00169 3.13529 -3.11685 0.02012 -0.00302 3.14145 3.11214 -0.02658 -0.51204 1.57283 -2.62709 2.65648 -1.54184 0.54143 -0.01643 3.12399 -3.13153 0.00889 -0.03855 3.10422 3.14123 0.00081 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000140 0.000019 0.004015 0.001123 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.485075e-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 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 1 4 4 5 5 6 7 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 17 18 18 19 20 21 21 23 25 25 25 2 3 8 11 22 41 24 42 22 24 9 10 12 26 27 13 14 15 16 22 28 29 18 24 21 30 19 31 20 32 19 20 25 23 35 33 34 23 36 37 38 39 40 1.6216 1.6263 1.8624 1.888 1.395 0.9956 1.4013 0.9949 1.2542 1.2551 1.4753 1.4176 1.5543 1.1039 1.1077 1.4326 1.4231 1.4042 1.4052 1.516 1.1072 1.1041 1.4194 1.4914 1.4083 1.0956 1.4119 1.0948 1.4132 1.0958 1.4211 1.4203 1.5178 1.4084 1.0932 1.0961 1.096 1.4156 1.0957 1.0948 1.1038 1.1073 1.1038 -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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 2 2 2 3 3 8 22 24 1 1 9 8 8 8 12 12 26 8 8 13 1 1 15 9 9 9 22 22 28 10 10 18 10 10 21 11 11 19 11 11 20 19 19 20 13 13 23 15 15 17 16 16 17 14 14 23 4 4 6 18 18 21 5 5 7 17 17 17 38 38 39 1 1 1 1 1 1 4 5 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 3 8 11 8 11 11 41 42 9 10 10 12 26 27 26 27 27 13 14 14 15 16 16 22 28 29 28 29 29 18 24 24 21 30 30 19 31 31 20 32 32 20 25 25 23 35 35 17 33 33 17 34 34 23 36 36 6 12 12 21 37 37 7 13 13 38 39 40 39 40 40 122.5195 108.4789 107.401 106.0179 108.1494 102.5189 109.1999 108.2724 115.6488 119.3432 124.9845 114.1622 105.8042 110.4138 110.1641 109.0478 106.9825 123.1785 118.0745 118.7216 117.8949 118.217 123.8855 112.3993 111.2112 109.9097 107.4266 109.0136 106.6776 119.415 121.5406 118.8292 121.1188 118.439 120.4224 117.5265 120.4901 121.9704 117.2112 121.1207 121.6676 118.7624 120.5987 120.6213 121.0775 118.312 120.5936 121.1783 119.2645 119.5567 121.4347 118.986 119.579 119.9625 119.7319 120.2697 121.6883 111.1129 127.1716 119.5733 120.0644 120.3623 120.9741 112.0497 126.8209 111.6386 110.73 111.5824 107.2754 108.1736 107.2317 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 2 2 3 3 11 11 2 2 3 3 8 8 41 41 42 42 1 1 1 10 10 10 1 1 9 9 8 8 8 26 26 26 27 27 27 8 8 14 14 8 8 13 13 1 1 16 16 1 1 15 15 9 9 28 28 29 29 10 10 24 24 10 10 18 18 10 10 30 30 11 11 31 31 11 11 32 32 20 20 25 25 19 19 25 25 19 19 19 20 20 20 13 13 35 35 14 14 36 1 1 1 1 1 1 1 1 1 1 1 1 4 4 5 5 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 21 21 21 8 8 8 8 8 8 11 11 11 11 11 11 22 22 24 24 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 22 22 22 22 22 22 18 18 18 18 24 24 24 24 21 21 21 21 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 25 25 25 25 25 25 23 23 23 23 23 23 23 9 10 9 10 9 10 15 16 15 16 15 16 6 12 7 13 12 26 27 12 26 27 13 14 13 14 22 28 29 22 28 29 22 28 29 18 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177.8569 179.972 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 346.2499999999998 AuxInfo=1/0/N:25,23,21,18,14,19,20,15,16,12,9,17,11,13,10,22,24,8,4,6,5,7,2,3,1/E:(6,7)(8,9)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,22.1,23.1,24.1/rA:42SO1O1OOO1O1NCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s1;s8;s8;s1;s9;s10;s10;s11;s11;;s13;s15s17;s16s17;s14;s4s6s12;s18s21;s5s7s13;s17;s9;s9;s12;s12;s14;s15;s16;s19;s20;s18;s21;s23;s25;s25;s25;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.443258 0.000000 1.449777 2.538767 0.000000 4.976104 3.943635 6.234774 0.000000 4.345504 4.686488 3.614679 7.005473 0.000000 4.039216 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10.210516 2.513263 2.521265 0.000000 6.696020 7.550696 7.206467 9.875346 10.481125 7.717108 9.800069 7.229687 7.488176 7.795992 4.838017 8.733279 8.883757 7.522159 4.108841 4.623677 2.181219 9.565946 2.715454 3.432027 8.368289 8.610406 9.346263 9.626624 1.103800 7.832166 6.662802 9.532742 9.230589 6.830458 4.834284 5.585605 2.508501 3.758067 10.449160 8.420882 10.087831 0.000000 6.657122 7.196090 7.244576 9.540561 10.685810 7.431588 9.866659 7.556418 7.776336 8.346562 4.805464 8.797262 9.362090 8.359098 4.348338 4.340195 2.172459 10.216958 3.083494 3.070167 9.352252 8.411971 10.226010 9.854015 1.107270 8.330560 6.891168 9.687767 9.237915 7.747791 5.195534 5.180980 3.194944 3.174811 11.037955 9.576170 11.052743 1.780540 0.000000 6.696941 7.219783 7.562812 9.034159 10.850537 6.775248 9.799951 7.204512 7.139735 8.032378 4.836928 8.209230 9.230597 7.878166 4.615355 4.115010 2.180535 10.103484 3.426881 2.721322 8.924395 7.826622 9.979075 9.848261 1.103821 7.540553 6.155746 8.963468 8.834947 7.088014 5.579438 4.836410 3.750044 2.519826 11.032249 9.043130 10.829564 1.787967 1.780058 0.000000 5.311389 3.958790 6.698560 0.995615 7.780607 2.385496 5.511647 5.391072 4.503353 6.638183 6.039752 3.269272 7.217992 7.610164 7.441287 5.463177 7.870893 8.593050 8.243593 6.540062 8.901594 1.962346 9.348872 6.647150 9.073290 5.264009 4.431316 3.579504 3.514665 7.489643 8.010010 4.406244 9.326199 6.495732 9.169910 9.690175 10.411875 9.941717 9.454158 8.967080 0.000000 4.717828 5.012841 3.883612 6.845579 0.994874 7.532296 2.363780 4.841798 5.889326 4.470014 6.506094 5.731008 3.252995 5.697348 6.940369 7.547230 9.225666 3.733579 8.348400 8.852879 5.977068 6.675532 5.141867 1.956433 10.717122 6.351780 6.750015 6.255186 4.725603 6.623564 6.361145 7.487344 8.883894 9.712970 3.302402 7.053860 5.762086 11.043676 11.107428 11.327646 7.602499 0.000000 0.2534766 0.1664837 0.1253387 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= 279 279 279 279 280 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 17766 NPrTT= 90675 LenC2= 15219 LenP2D= 46666. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 6.26D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 277 277 277 277 277 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1559.62524804821 -1559.44155200045 0.183696047762 -1560.09300953039 -0.651457529943 -1560.15311487643 -0.060105346034 -1560.37863807834 -0.225523201913 -1560.39845065231 -0.019812573974 -1560.40288566368 -0.004435011364 -1560.40363716611 -0.000751502434 -1560.40370125722 -0.000064091105 -1560.40370966018 -0.000008402966 -1560.40360909184 0.000100568337 -1560.40361384124 -0.000004749398 -1560.40361093217 0.000002909069 -1560.40361510512 -0.000004172947 -1560.40361522030 -0.000000115184 -1560.40361522477 -0.000000004462 -1560.40361522488 -0.000000000116 -1560.40361522502 -0.000000000135 -1560.40361522497 0.000000000047 -1560.40361522 19 1.556226178834e+03 -8.704445487732e+03 3.067581138539e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 277930 IEndB= 277930 NGot= 402653184 MDV= 402477451 LenX= 402477451 LenY= 402391746 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -7.44704204e-01 -6.55121761e-01 -1.38361901e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.041868470 -0.030709420 -0.098956023 0.046140179 0.175857645 0.032655116 0.017458589 -0.132500503 0.115277254 0.025090252 0.015134836 0.003270258 0.017343978 -0.017843294 0.015662927 -0.064917547 0.002565490 -0.004633000 -0.000674928 0.054809060 0.001387210 0.023723942 -0.019199622 -0.046128910 -0.015737139 0.001288321 -0.000839484 -0.010281922 0.007984472 0.004679322 -0.062281477 0.001960133 -0.011849863 0.016086985 -0.007292296 0.011891676 -0.002220860 -0.001077447 0.004933109 -0.003849843 0.005562542 -0.001002281 0.008519282 -0.016155004 0.006988678 0.014371893 0.017777221 -0.003367082 -0.005983242 -0.000608678 -0.003415327 0.009601673 -0.003604056 0.008358739 -0.000122589 0.000894587 0.000156044 -0.001052994 -0.000392573 0.000022392 -0.000234285 -0.007488457 -0.010609519 0.047358347 0.001818383 -0.000424740 0.003897887 -0.009179129 -0.001139153 0.019768528 -0.034865331 -0.002869712 -0.013269927 0.000856542 -0.002556307 -0.002896478 -0.002334219 0.009249844 0.007806648 0.000855553 0.000263437 -0.004059208 0.003851266 -0.002072096 -0.008678966 0.001146674 -0.014686657 -0.003761012 0.001761945 -0.000968567 0.001495698 0.001211282 0.000151227 -0.001729673 -0.004010889 0.001417392 -0.003094714 -0.003891728 0.000706599 -0.001727393 0.003201968 -0.001987302 -0.001115694 0.001302258 -0.000926006 -0.001288188 -0.001676644 -0.002348973 0.001900192 -0.004097203 -0.000234252 -0.000517298 -0.003955428 0.000384936 -0.002738357 0.001411638 0.002748491 0.000329042 0.002948342 -0.002239691 -0.003148358 -0.003180904 -0.000435056 -0.003642553 -0.000137336 -0.006514650 0.175857645 0.028309972 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1560.49339779918 -1560.49345310861 -0.000055309426 -1560.49344327274 0.000009835871 -1560.49345376830 -0.000010495562 -1560.49345395820 -0.000000189905 -1560.49345404878 -0.000000090574 -1560.49345405890 -0.000000010127 -1560.49345405927 -0.000000000362 -1560.49345405941 -0.000000000144 -1560.49345405952 -0.000000000111 -1560.49345406 10 1.553959616856e+03 -8.553632748116e+03 2.993787373336e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 277930 IEndB= 277930 NGot= 402653184 MDV= 402477451 LenX= 402477451 LenY= 402391746 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.303787 -18.804715 -18.803885 -18.767176 -18.763764 -18.762616 -18.759973 -14.036227 -10.036737 -10.035216 -9.969125 -9.958345 -9.948998 -9.939201 -9.935679 -9.933709 -9.929594 -9.926404 -9.925332 -9.924523 -9.921998 -9.920799 -9.919691 -9.908612 -9.907053 -7.894108 -5.913996 -5.912565 -5.911144 -1.012506 -1.011449 -0.978047 -0.930991 -0.929270 -0.883734 -0.859687 -0.806218 -0.787340 -0.731983 -0.718999 -0.708262 -0.699165 -0.685240 -0.659096 -0.625508 -0.615202 -0.592804 -0.572653 -0.561598 -0.546620 -0.537527 -0.522826 -0.495470 -0.478161 -0.467602 -0.456730 -0.441168 -0.438531 -0.428222 -0.425899 -0.423328 -0.413852 -0.409842 -0.405741 -0.401826 -0.396975 -0.395461 -0.390951 -0.388982 -0.384512 -0.364746 -0.357396 -0.355716 -0.350091 -0.341239 -0.337144 -0.334462 -0.332340 -0.326656 -0.322437 -0.320653 -0.317959 -0.272797 -0.269995 -0.267665 -0.258717 -0.249502 -0.248400 -0.246114 -0.239701 -0.237335 -0.235561 -0.231154 -0.226801 -0.194211 -0.099549 -0.079163 -0.073102 -0.059564 -0.047938 -0.043692 -0.014932 -0.006000 0.001761 0.015530 0.044341 0.047408 0.075023 0.079006 0.082921 0.091580 0.097927 0.100593 0.111571 0.114825 0.121460 0.125745 0.127285 0.135971 0.141544 0.144896 0.151390 0.155343 0.161226 0.165763 0.170170 0.178013 0.186234 0.190489 0.191937 0.199659 0.211265 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0.24227 0.51415 0.23917 0.51153 0.21198 0.51504 0.25195 0.51491 0.24840 0.50955 0.26232 0.50548 0.25037 0.50932 0.26017 0.47340 0.15120 0.47182 0.14326 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 35 36 37 38 39 40 41 42 S O O O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.966696 -0.504361 -0.520557 -0.401393 -0.429501 -0.276136 -0.247851 -0.511651 -0.401144 0.391834 -0.021150 -0.485144 0.191234 -0.358833 -0.255784 -0.258480 0.448940 -0.330879 -0.367929 -0.383264 -0.216736 0.232795 -0.236214 0.119808 -0.799885 0.243923 0.265224 0.244086 0.342564 0.247127 0.284815 0.328574 0.243279 0.246688 0.276489 0.233014 0.236695 0.228124 0.244148 0.230511 0.375405 0.384921 0.00000 -1.21682739e+00 -1.02187028e+00 -1.52508483e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0929 -2.5973 -3.8764 5.5981 -127.7746 -140.2320 -151.8213 -3.2930 2.1107 1.7552 12.1680 -0.2893 -11.8787 -3.2930 2.1107 1.7552 -75.3002 24.4691 30.7656 29.8593 -17.7618 39.5027 43.0384 -3.2417 -13.1691 -1.4653 -5501.5183 -3462.2590 -1368.6258 406.7280 162.3412 503.8138 229.6077 46.8706 170.4900 -1707.2932 -1210.7887 -957.7556 -18.2344 -52.8940 199.5113 0 -1560.4934541 7.146E-9 2.946E-5 9.0466276,-0.2151219,-8.8315057,-2.4482708,1.5692555,1.304973 C01 [X(C17H17N1O6S1)] -1.2168274 -1.0218703 -1.5250848 @ 0.000009242 -0.000032322 0.000045877 -0.000002394 -0.000024049 0.000015320 -0.000000371 0.000039459 -0.000034706 0.000002403 -0.000004231 0.000014557 -0.000028461 0.000005829 -0.000018338 -0.000134009 0.000065205 0.000012378 -0.000010375 0.000074001 0.000000230 -0.000010048 -0.000100115 -0.000025372 -0.000002803 0.000074316 -0.000036579 0.000022929 0.000035381 0.000050188 -0.000007427 0.000022722 -0.000008642 -0.000027673 -0.000000453 0.000010982 -0.000050853 0.000006743 -0.000042973 -0.000003707 -0.000014630 -0.000002292 -0.000004073 -0.000009086 0.000012185 0.000000659 0.000006095 0.000003585 -0.000019177 -0.000001923 -0.000001978 0.000008510 0.000010109 0.000006642 0.000017106 0.000017016 0.000005939 0.000016987 -0.000024865 0.000013658 -0.000000249 0.000001089 -0.000006908 0.000133704 -0.000058584 -0.000063949 0.000002329 -0.000005875 -0.000001545 0.000039567 -0.000102835 0.000002330 -0.000017762 0.000000332 0.000000485 0.000006515 -0.000023913 0.000021770 0.000002186 -0.000013215 0.000005886 0.000008176 0.000023416 0.000002351 0.000027068 0.000005283 -0.000015417 -0.000003036 0.000009298 0.000001741 0.000001550 -0.000000754 0.000000440 0.000005993 -0.000001813 -0.000008443 0.000002149 -0.000006218 0.000008039 -0.000000267 0.000005522 0.000002016 0.000003549 -0.000003313 -0.000001539 -0.000007360 0.000005400 0.000000781 0.000005451 0.000001740 0.000005623 0.000006202 -0.000001750 0.000008919 0.000003075 -0.000002341 0.000006847 0.000005537 0.000002770 0.000009532 -0.000012575 0.000006125 -0.000007752 0.000011734 0.000014433 0.000008130 346.2499999999998 AuxInfo=1/0/N:25,23,21,18,14,19,20,15,16,12,9,17,11,13,10,22,24,8,4,6,5,7,2,3,1/E:(6,7)(8,9)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,22.1,23.1,24.1/rA:42SO1O1OOO1O1NCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s1;s8;s8;s1;s9;s10;s10;s11;s11;;s13;s15s17;s16s17;s14;s4s6s12;s18s21;s5s7s13;s17;s9;s9;s12;s12;s14;s15;s16;s19;s20;s18;s21;s23;s25;s25;s25;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000266854 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C17H17NO6S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 346.2499999999998 0 1 AuxInfo=1/0/N:25,23,21,18,14,19,20,15,16,12,9,17,11,13,10,22,24,8,4,6,5,7,2,3,1/E:(6,7)(8,9)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,22.1,23.1,24.1/rA:42SO1O1OOO1O1NCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s1;s8;s8;s1;s9;s10;s10;s11;s11;;s13;s15s17;s16s17;s14;s4s6s12;s18s21;s5s7s13;s17;s9;s9;s12;s12;s14;s15;s16;s19;s20;s18;s21;s23;s25;s25;s25;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9888.inp" -scrdir="/scratch/" chk=000266854-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000266854 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 32 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 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 1.0078250 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000246 0.000067 0.112470 0.026629 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.022822e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2445.3923075465 292 680 292 95 95 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 42 42 42 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 0 0 0 0 0 0 0 0 346.2499999999998 AuxInfo=1/0/N:25,23,21,18,14,19,20,15,16,12,9,17,11,13,10,22,24,8,4,6,5,7,2,3,1/E:(6,7)(8,9)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,22.1,23.1,24.1/rA:42SO1O1OOO1O1NCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s1;s8;s8;s1;s9;s10;s10;s11;s11;;s13;s15s17;s16s17;s14;s4s6s12;s18s21;s5s7s13;s17;s9;s9;s12;s12;s14;s15;s16;s19;s20;s18;s21;s23;s25;s25;s25;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.621629 0.000000 1.626322 2.847831 0.000000 4.809946 3.596312 6.152894 0.000000 4.392778 4.988575 3.481188 6.979980 0.000000 3.976329 3.142121 5.581251 2.314591 7.422989 0.000000 3.213105 3.300993 3.245532 4.679183 2.312835 5.297892 0.000000 1.862448 2.830713 2.790203 4.663171 4.310806 3.925155 2.944327 0.000000 2.832652 3.165493 4.126520 3.779764 5.466491 2.905345 3.679791 1.475303 0.000000 2.840031 4.028756 3.027891 5.827410 3.716572 5.292518 3.037622 1.417570 2.565968 0.000000 1.888048 2.832960 2.850016 5.743059 6.095104 4.160987 5.071338 2.925386 3.516226 3.877314 0.000000 3.450799 3.062367 4.748895 2.401618 5.545679 2.483741 3.368174 2.543561 1.554333 3.578536 4.499638 0.000000 3.406995 4.468881 3.006369 6.363469 2.399378 6.248488 2.458280 2.506942 3.703904 1.432644 4.796251 4.313984 0.000000 3.920155 5.213979 4.106556 6.815998 4.847216 6.007757 4.415953 2.435876 3.181237 1.423093 4.425911 4.454365 2.457063 0.000000 2.831449 4.067219 3.100921 7.117692 6.413437 5.522355 5.856744 3.707938 4.534148 4.244127 1.404171 5.699040 5.077716 4.512531 0.000000 2.836884 3.117265 4.108902 5.355408 7.218108 3.416171 5.862349 3.662477 3.703334 4.839951 1.405151 4.511654 5.888996 5.318533 2.479166 0.000000 4.684728 5.397127 5.411880 7.797203 8.755629 5.723697 7.851508 5.409116 5.657322 6.205787 2.796708 6.769252 7.280946 6.246837 2.467902 2.471399 0.000000 4.699137 5.859066 4.033828 7.712691 2.759656 7.602033 3.646149 3.781778 4.922031 2.462659 5.905053 5.606004 1.419422 2.814429 5.927717 7.073845 8.181214 0.000000 4.144168 5.199103 4.496695 8.028067 7.811622 6.169378 7.233080 4.906924 5.505936 5.457065 2.407814 6.723047 6.392687 5.486872 1.411876 2.841394 1.421139 7.162081 0.000000 4.146877 4.505561 5.233276 6.538897 8.475694 4.412714 7.237009 4.870368 4.850839 5.923270 2.405747 5.763133 7.043907 6.154203 2.835717 1.413194 1.420269 8.121675 2.445245 0.000000 5.099486 6.447863 4.936044 8.063836 5.032131 7.394075 5.155165 3.738199 4.530242 2.465777 5.639073 5.690248 2.839841 1.408303 5.498534 6.629283 7.318419 2.440359 6.417694 7.393194 0.000000 3.859013 2.946072 5.348445 1.395004 6.623022 1.254235 4.383444 3.566706 2.551462 4.829914 4.580739 1.515981 5.604115 5.697362 5.935772 4.181795 6.574898 6.960582 6.799812 5.358568 7.016075 0.000000 5.417015 6.720590 4.897775 8.469707 4.165489 8.103610 4.850079 4.266703 5.261964 2.851371 6.276440 6.190929 2.462142 2.445103 6.125289 7.403635 8.211300 1.408382 7.187386 8.286804 1.415590 7.575250 0.000000 3.373059 3.980766 2.913871 5.811737 1.401302 6.131658 1.255094 2.997859 4.076364 2.551873 5.120104 4.189054 1.491388 3.834342 5.621100 6.138106 7.829476 2.506102 7.015982 7.430271 4.322870 5.334245 3.806354 0.000000 6.202199 6.861275 6.876593 9.081773 10.231083 6.910244 9.366616 6.867229 7.026514 7.613447 4.314282 8.147442 8.716632 7.507157 3.856811 3.859505 1.517815 9.542520 2.553300 2.552841 8.497205 7.869191 9.457332 9.324819 0.000000 3.752149 4.251034 4.858506 4.495589 5.827408 3.707183 4.221362 2.069369 1.103925 2.608013 4.307439 2.194892 3.811622 2.788991 5.131887 4.520763 6.198960 4.811245 6.018133 5.509378 4.031173 3.339828 4.906516 4.452437 7.482824 0.000000 2.968360 3.222893 4.444411 3.911530 6.342267 2.367355 4.580600 2.131560 1.107707 3.340733 3.055283 2.183294 4.584629 3.758948 4.144130 2.892607 4.829583 5.789081 4.905670 3.917257 5.156999 2.529761 6.032523 4.984211 6.132673 1.777636 0.000000 4.498069 4.153404 5.712034 2.673023 6.064454 3.122733 3.930466 3.329755 2.210715 4.102175 5.508292 1.107233 4.789323 4.796210 6.656693 5.474897 7.653643 5.944373 7.639618 6.647303 5.915390 2.128275 6.431532 4.729130 8.979940 2.339795 2.870586 0.000000 3.235208 2.766028 4.279975 2.592745 4.643157 3.224038 2.375314 2.559321 2.191727 3.426314 4.676938 1.104056 3.804714 4.557190 5.830667 4.921596 7.208703 5.128414 7.000668 6.272913 5.683846 2.146559 5.933376 3.357400 8.656507 2.868459 2.984077 1.773853 0.000000 4.099777 5.337942 4.590114 6.767773 5.820703 5.650427 5.119431 2.627742 2.993223 2.170376 4.193609 4.442846 3.443924 1.095600 4.296846 4.876806 5.651798 3.909042 5.062357 5.551785 2.178590 5.531208 3.440418 4.715083 6.822195 2.491555 3.294833 4.767735 4.795782 0.000000 2.934087 4.374016 2.624657 7.593361 5.771039 6.232221 5.597253 3.753021 4.857249 3.955263 2.174886 6.022852 4.555099 4.233501 1.094756 3.460517 3.469385 5.239208 2.197427 3.930048 5.016561 6.464683 5.458966 5.151926 4.748769 5.386570 4.700199 6.959720 5.996604 4.249026 0.000000 2.954687 2.690732 4.443158 4.374212 7.259204 2.410065 5.617105 3.677607 3.403163 5.016997 2.183343 3.875568 6.035538 5.640656 3.465912 1.095835 3.470919 7.325527 3.937069 2.196361 7.015608 3.267095 7.757279 6.108727 4.747678 4.316928 2.573007 4.825155 4.342896 5.229859 4.353990 0.000000 5.001182 6.165728 5.081118 9.087158 8.293822 7.250727 7.973125 5.704019 6.408778 6.048555 3.404246 7.689658 6.899360 5.931100 2.169773 3.937493 2.181265 7.492548 1.096117 3.439581 6.671035 7.852583 7.403772 7.616553 2.757217 6.831897 5.871189 8.583475 7.931623 5.541978 2.527556 5.033140 0.000000 5.004595 5.104161 6.209577 6.632737 9.380820 4.416733 7.978258 5.645514 5.382788 6.780858 3.401214 6.147333 7.945035 6.995642 3.931668 2.167788 2.180589 9.064755 3.439725 1.095952 8.270168 5.521604 9.219892 8.284289 2.757230 6.016566 4.351470 6.958968 6.760924 6.316392 5.025959 2.519739 4.347186 0.000000 5.367505 6.417283 4.490845 8.284859 2.373713 8.385568 3.878979 4.662424 5.821879 3.444143 6.701868 6.331881 2.163767 3.907555 6.708261 7.910539 9.048042 1.093249 7.977581 8.997336 3.436915 7.666627 2.178530 2.683087 10.422251 5.774796 6.723991 6.657232 5.710122 5.001945 5.940512 8.137959 8.270792 9.956973 0.000000 5.987928 7.361010 5.882765 8.870716 6.099578 8.056883 6.227777 4.606360 5.233942 3.453779 6.284056 6.474460 3.935482 2.171258 6.022711 7.196908 7.620310 3.435925 6.755227 7.802490 1.095681 7.766146 2.183592 5.417399 8.662870 4.599405 5.743392 6.622149 6.589925 2.506750 5.586632 7.642474 6.902849 8.642056 4.348202 0.000000 6.464380 7.782066 5.824514 9.519068 4.795381 9.191006 5.773310 5.361071 6.335665 3.946087 7.280355 7.245228 3.451466 3.438843 7.017191 8.434111 9.097094 2.174154 8.017356 9.263995 2.183834 8.649897 1.094779 4.675096 10.283079 5.922487 7.100685 7.428484 6.969168 4.348285 6.281644 8.826284 8.124981 10.210515 2.513264 2.521265 0.000000 6.696020 7.550696 7.206467 9.875346 10.481125 7.717108 9.800070 7.229688 7.488176 7.795992 4.838017 8.733278 8.883757 7.522159 4.108841 4.623677 2.181219 9.565946 2.715454 3.432027 8.368289 8.610406 9.346262 9.626624 1.103800 7.832166 6.662803 9.532742 9.230589 6.830458 4.834284 5.585605 2.508501 3.758067 10.449160 8.420882 10.087830 0.000000 6.657122 7.196090 7.244577 9.540561 10.685810 7.431588 9.866660 7.556419 7.776336 8.346562 4.805464 8.797262 9.362091 8.359099 4.348339 4.340195 2.172459 10.216959 3.083495 3.070168 9.352253 8.411971 10.226010 9.854016 1.107270 8.330561 6.891169 9.687767 9.237916 7.747792 5.195535 5.180980 3.194945 3.174812 11.037955 9.576170 11.052743 1.780540 0.000000 6.696940 7.219783 7.562812 9.034158 10.850536 6.775247 9.799951 7.204512 7.139735 8.032377 4.836927 8.209229 9.230597 7.878166 4.615354 4.115010 2.180535 10.103485 3.426881 2.721322 8.924395 7.826622 9.979075 9.848261 1.103821 7.540553 6.155746 8.963467 8.834947 7.088014 5.579438 4.836410 3.750045 2.519826 11.032249 9.043129 10.829563 1.787967 1.780057 0.000000 5.311388 3.958790 6.698560 0.995615 7.780606 2.385496 5.511647 5.391071 4.503353 6.638183 6.039751 3.269272 7.217993 7.610164 7.441287 5.463176 7.870893 8.593050 8.243593 6.540062 8.901594 1.962346 9.348871 6.647150 9.073289 5.264008 4.431315 3.579504 3.514664 7.489642 8.010009 4.406243 9.326199 6.495731 9.169909 9.690175 10.411875 9.941716 9.454158 8.967079 0.000000 4.717829 5.012841 3.883612 6.845579 0.994874 7.532296 2.363780 4.841797 5.889326 4.470014 6.506094 5.731007 3.252995 5.697348 6.940369 7.547231 9.225667 3.733579 8.348401 8.852879 5.977069 6.675532 5.141867 1.956434 10.717123 6.351780 6.750015 6.255186 4.725603 6.623564 6.361145 7.487345 8.883895 9.712969 3.302401 7.053860 5.762086 11.043677 11.107429 11.327646 7.602499 0.000000 C17H17NO6S 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 0 0 0 0 0 0 0 0 346.2499999999998 AuxInfo=1/0/N:25,23,21,18,14,19,20,15,16,12,9,17,11,13,10,22,24,8,4,6,5,7,2,3,1/E:(6,7)(8,9)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,22.1,23.1,24.1/rA:42SO1O1OOO1O1NCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s1;s8;s8;s1;s9;s10;s10;s11;s11;;s13;s15s17;s16s17;s14;s4s6s12;s18s21;s5s7s13;s17;s9;s9;s12;s12;s14;s15;s16;s19;s20;s18;s21;s23;s25;s25;s25;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2534766 0.1664837 0.1253387 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= 17766 NPrTT= 90675 LenC2= 15219 LenP2D= 46666. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 6.26D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 277 277 278 278 278 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1559.65555137936 -1559.00347306745 0.652078311906 -1559.61999365489 -0.616520587443 -1558.30651991472 1.313473740179 -1560.22897770325 -1.922457788532 -1560.28683192799 -0.057854224742 -1560.47671784859 -0.189885920602 -1560.48718602184 -0.010468173249 -1560.49251536560 -0.005329343761 -1560.49309203806 -0.000576672463 -1560.49327016065 -0.000178122590 -1560.49328956099 -0.000019400334 -1560.49329608259 -0.000006521598 -1560.49342327133 -0.000127188745 -1560.49342292502 0.000000346306 -1560.49342389518 -0.000000970154 -1560.49342408059 -0.000000185410 -1560.49342421800 -0.000000137412 -1560.49342423008 -0.000000012081 -1560.49342423115 -0.000000001070 -1560.49342423125 -0.000000000100 -1560.49342423125 -0.000000000001 -1560.49342423 22 1.553959959001e+03 -8.553633139831e+03 2.993787449052e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=927855173. IVT= 278410 IEndB= 278410 NGot= 939524096 MDV= 24245656 LenX= 24245656 LenY= 24159951 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= 42778 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523380 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=927589333. 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.87D-14 1.00D-09 XBig12= 5.95D+02 9.31D+00. AX will form 126 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 126 vectors produced by pass 1 Test12= 1.87D-14 1.00D-09 XBig12= 3.17D+02 3.75D+00. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 126 vectors produced by pass 2 Test12= 1.87D-14 1.00D-09 XBig12= 1.09D+00 1.08D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 126 vectors produced by pass 3 Test12= 1.87D-14 1.00D-09 XBig12= 7.37D-04 1.51D-03. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 106 vectors produced by pass 4 Test12= 1.87D-14 1.00D-09 XBig12= 1.42D-07 2.22D-05. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 17 vectors produced by pass 5 Test12= 1.87D-14 1.00D-09 XBig12= 1.34D-11 2.59D-07. 3 vectors produced by pass 6 Test12= 1.87D-14 1.00D-09 XBig12= 2.49D-15 4.57D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 630 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 242.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 302.494 16.767 249.869 14.550 -22.156 176.027 527.241 71.251 542.056 66.740 -48.207 364.225 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5475.100S Sat Mar 3 13:08:54 2018 -88.30378 -18.80471 -18.80389 -18.76718 -18.76376 -18.76261 -18.75998 -14.03624 -10.03674 -10.03521 -9.96913 -9.95834 -9.94900 -9.93920 -9.93568 -9.93370 -9.92959 -9.92640 -9.92533 -9.92452 -9.92199 -9.92079 -9.91969 -9.90861 -9.90705 -7.89410 -5.91399 -5.91256 -5.91114 -1.01250 -1.01145 -0.97805 -0.93099 -0.92928 -0.88373 -0.85969 -0.80621 -0.78733 -0.73198 -0.71900 -0.70827 -0.69916 -0.68524 -0.65910 -0.62551 -0.61520 -0.59280 -0.57265 -0.56160 -0.54662 -0.53753 -0.52282 -0.49546 -0.47816 -0.46760 -0.45673 -0.44117 -0.43853 -0.42822 -0.42590 -0.42333 -0.41385 -0.40984 -0.40574 -0.40183 -0.39698 -0.39546 -0.39095 -0.38898 -0.38452 -0.36475 -0.35740 -0.35571 -0.35009 -0.34124 -0.33714 -0.33446 -0.33234 -0.32665 -0.32244 -0.32065 -0.31796 -0.27280 -0.27000 -0.26767 -0.25872 -0.24950 -0.24840 -0.24611 -0.23970 -0.23734 -0.23556 -0.23115 -0.22681 -0.19421 -0.09955 -0.07916 -0.07310 -0.05956 -0.04794 -0.04369 -0.01493 -0.00600 0.00177 0.01551 0.04434 0.04741 0.07502 0.07900 0.08293 0.09158 0.09793 0.10060 0.11156 0.11482 0.12147 0.12575 0.12729 0.13597 0.14154 0.14489 0.15139 0.15534 0.16123 0.16577 0.17018 0.17801 0.18623 0.19048 0.19194 0.19965 0.21126 0.21219 0.22150 0.23435 0.23723 0.24011 0.25239 0.25587 0.26209 0.26464 0.27074 0.27680 0.27865 0.29076 0.29931 0.30288 0.31032 0.31521 0.33065 0.33155 0.33856 0.34218 0.34479 0.34756 0.35363 0.35426 0.35912 0.36445 0.36860 0.36968 0.37472 0.37960 0.38389 0.38749 0.39126 0.39767 0.40202 0.40310 0.41280 0.41544 0.41912 0.42403 0.42756 0.43795 0.44970 0.45492 0.46827 0.47561 0.48116 0.48779 0.49577 0.50458 0.50786 0.51881 0.52580 0.53806 0.55667 0.59142 0.59537 0.60234 0.60683 0.61061 0.61699 0.62128 0.62369 0.63651 0.63914 0.65183 0.65711 0.66479 0.67991 0.68983 0.69728 0.70638 0.70820 0.73433 0.73799 0.75799 0.76469 0.78309 0.79083 0.80593 0.82852 0.83824 0.85743 0.86740 0.87289 0.87862 0.88536 0.89663 0.90490 0.91973 0.92320 0.93445 0.94043 0.94884 0.95902 0.98300 0.99585 1.00087 1.00711 1.01906 1.02553 1.04327 1.05190 1.05980 1.07659 1.08091 1.09015 1.09934 1.12429 1.13813 1.16463 1.18516 1.20319 1.22895 1.24496 1.24713 1.27972 1.31873 1.35983 1.36135 1.38974 1.42730 1.46149 1.49231 1.52164 1.56572 1.64232 1.67910 1.71835 1.76020 5.08796 5.16428 5.19154 7.43740 22.26220 22.28031 22.37949 22.48894 22.51523 22.55495 22.56490 22.56873 22.57713 22.59737 22.63829 22.65770 22.66736 22.68619 22.69743 22.76429 22.76932 31.54190 41.45300 41.45802 41.46708 41.48471 41.54691 41.56680 191.68294 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 35 36 37 38 39 40 41 42 S O O O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.966600 -0.504361 -0.520568 -0.401371 -0.429513 -0.276108 -0.247835 -0.511188 -0.401267 0.391195 -0.020892 -0.485038 0.191371 -0.358753 -0.255961 -0.258449 0.448901 -0.330819 -0.367871 -0.383229 -0.216725 0.232727 -0.236189 0.119734 -0.799867 0.243929 0.265268 0.244063 0.342527 0.247085 0.284813 0.328574 0.243279 0.246647 0.276512 0.232976 0.236689 0.228128 0.244147 0.230510 0.375414 0.384918 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 S O O O O O O N C C C C C C C C C C C C C C C C C 0.966600 -0.504361 -0.520568 -0.025957 -0.044595 -0.276108 -0.247835 -0.511188 0.107930 0.391195 -0.020892 0.101552 0.191371 -0.111668 0.028852 0.070125 0.448901 -0.054308 -0.124592 -0.136582 0.016251 0.232727 0.000500 0.119734 -0.097082 0.00000 8.07414896e-01 -1.23757493e+00 1.63309638e+00 3.02493583e+02 1.67671912e+01 2.49868563e+02 1.45496348e+01 -2.21556193e+01 1.76027407e+02 -21.2741 -7.5823 -6.0334 -0.0020 -0.0015 -0.0003 1.7034 20.0656 28.3991 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -21.0856 19.8345 28.2045 34.8959 43.2650 50.7882 60.1906 64.4801 82.3549 94.3889 109.0292 121.1292 131.8868 139.0238 159.5760 211.9327 222.5291 225.8004 233.8496 246.5953 278.6212 296.2690 310.4310 332.1436 370.1859 378.5355 394.7586 410.0455 411.2599 424.1944 454.1567 466.8712 488.0077 510.0887 528.4369 547.3060 575.6524 581.4456 587.4208 593.7780 611.8423 620.9148 635.7237 680.2526 709.1893 715.2686 762.2156 775.1418 777.5291 795.5345 807.7359 816.5649 831.2988 856.5394 882.4350 913.5248 951.5048 966.6326 967.1916 985.8022 991.0693 993.7668 994.8317 1002.3004 1006.3308 1020.6741 1040.2696 1048.9133 1049.9525 1057.6361 1078.3256 1121.7840 1125.3031 1159.4595 1174.8728 1191.2779 1214.0192 1218.5321 1239.1908 1262.7243 1263.5130 1303.6413 1314.9523 1322.5138 1336.2332 1374.4119 1379.2034 1380.0200 1392.4199 1398.0299 1426.8932 1436.4276 1460.6239 1470.9029 1473.6615 1474.9361 1476.9266 1569.7872 1591.5018 1593.5605 1594.9799 1636.7908 1653.6224 2980.3629 2988.1102 3002.9131 3061.3269 3062.8336 3071.1235 3091.6171 3130.9363 3134.2387 3135.4378 3147.5649 3152.0375 3161.3291 3162.4754 3181.0983 3516.1766 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