Gaussian 09 GINC-KIMIK2028 CBGUSER 000229232 EM64L-G09RevD.01 5-Jan-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 326.26519999999977 0 1 AuxInfo=1/0/N:24,22,20,21,9,18,19,8,16,17,12,13,15,23,10,14,11,6,7,5,4,2,3,1/E:(3,4)(6,7)(9,10)(11,12)(22,23)/CRV:2.3,3.3,4.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,21.1,22.1,23.1/rA:43SO1O1O1NN2NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s5;;;s8;s8;s1;s11;s11;s7;s6s9;s12s14;s13s14;s10;s10;s18;s19;s20s21;s4s7;s23;s8;s8;s9;s9;s12;s13;s15;s16;s17;s18;s19;s5;s20;s21;s7;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16623.inp" -scrdir="/scratch/" chk=000229232.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000229232 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 32 16 16 16 14 14 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 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 0 2 2 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 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 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 R44 1 1 1 1 4 5 5 6 7 7 7 8 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 18 18 19 19 20 20 21 21 22 23 24 24 24 2 3 5 11 23 6 36 15 14 23 39 9 10 25 26 15 27 28 18 19 12 13 16 29 17 30 16 17 31 32 33 20 34 21 35 22 37 22 38 40 24 41 42 43 1.4387 1.4531 1.744 1.7129 1.2121 1.36 1.0274 1.3015 1.425 1.4218 1.0237 1.5371 1.5061 1.1107 1.1087 1.5063 1.1099 1.1121 1.4043 1.4028 1.402 1.4012 1.3904 1.0983 1.3933 1.0979 1.4162 1.4058 1.094 1.0864 1.0956 1.3965 1.0878 1.398 1.0871 1.3992 1.0935 1.3978 1.0882 1.0861 1.5011 1.099 1.1049 1.0985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A72 A73 2 2 2 3 3 5 1 1 6 5 14 14 23 9 9 9 10 10 25 8 8 8 15 15 27 8 8 18 1 1 12 11 11 16 11 11 17 7 7 16 6 6 9 12 12 14 13 13 14 10 10 20 10 10 21 18 18 22 19 19 22 20 20 21 4 4 7 23 23 23 41 41 42 1 1 1 1 1 1 5 5 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 3 5 11 5 11 11 6 36 36 15 23 39 39 10 25 26 25 26 26 15 27 28 27 28 28 18 19 19 12 13 13 16 29 29 17 30 30 16 17 17 9 31 31 14 32 32 14 33 33 20 34 34 21 35 35 22 37 37 22 38 38 21 40 40 7 24 24 41 42 43 42 43 43 119.2736 109.3324 111.092 101.1815 109.7916 104.7934 113.8017 123.1749 122.6692 121.5985 126.2144 115.6936 118.0721 112.2004 109.169 109.8269 109.4322 110.7637 105.2001 111.564 109.9044 109.8002 108.8639 110.8434 105.6921 120.2283 120.2592 119.512 119.5759 120.7349 119.6854 120.6615 119.7635 119.575 120.6489 120.139 119.2113 117.171 122.4974 120.3289 117.3995 126.9452 115.6534 119.2649 119.7456 120.9864 119.401 119.9867 120.6048 120.1824 120.036 119.7805 120.0822 120.1796 119.7377 120.1703 119.9088 119.9187 120.2665 119.7354 119.9979 119.7849 120.0594 120.1556 122.2739 124.2028 113.5227 112.6815 109.7568 112.8263 106.5695 108.0234 106.6201 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 1 36 5 5 23 23 39 39 14 14 39 39 10 10 10 25 25 25 26 26 26 9 9 25 25 26 26 8 8 27 27 28 28 8 8 19 19 8 8 18 18 1 1 13 13 1 1 12 12 11 11 29 29 11 11 30 30 7 7 17 17 7 7 16 16 10 10 34 34 10 10 35 35 18 18 37 37 19 19 38 38 4 4 4 7 7 7 1 1 1 1 1 1 1 1 1 1 1 1 5 5 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 13 13 13 13 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 5 5 5 5 5 5 11 11 11 11 11 11 6 6 15 15 14 14 14 14 23 23 23 23 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 15 15 15 15 15 15 18 18 18 18 19 19 19 19 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 24 24 6 36 6 36 6 36 12 13 12 13 12 13 15 15 9 31 16 17 16 17 4 24 4 24 15 27 28 15 27 28 15 27 28 18 19 18 19 18 19 6 31 6 31 6 31 20 34 20 34 21 35 21 35 16 29 16 29 17 30 17 30 14 32 14 32 14 33 14 33 12 32 12 32 13 33 13 33 22 37 22 37 22 38 22 38 21 40 21 40 20 40 20 40 41 42 43 41 42 43 60.5712 -112.7518 -172.7323 13.9446 -58.5786 128.0984 133.3177 -47.3989 -0.7728 178.5106 -108.723 70.5604 -177.754 -4.3927 -179.1131 0.3715 172.1385 -8.456 -6.2011 173.2045 -1.0596 179.209 177.2446 -2.4868 -65.6981 173.4488 57.5945 172.8159 51.9629 -63.8914 57.9553 -62.8977 -178.752 -68.3424 111.9244 52.9927 -126.7406 168.5298 -11.2034 117.594 -61.949 -120.9474 59.5095 -5.1037 175.3533 179.9786 0.3567 -0.2862 -179.9081 179.6639 -0.5877 -0.0712 179.6771 179.1854 -0.7798 -0.1056 179.9292 -178.8626 0.8171 0.42 -179.9003 -0.6799 179.9529 179.2854 -0.0818 0.0657 179.0785 -179.6169 -0.6041 -179.4129 -0.0538 1.168 -179.4729 179.7507 0.7441 -0.8621 -179.8686 0.4793 -178.974 -179.8978 0.6489 0.2371 -179.921 -179.5123 0.3296 -0.3126 179.7454 179.1406 -0.8014 -0.0457 179.8963 -179.8871 0.0548 119.3095 0.7205 -118.0246 -60.9651 -179.554 61.7009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 226 258 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 43 43 43 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= 17391 NPrTT= 88131 LenC2= 15198 LenP2D= 47118. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 5.08D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 46 out of a maximum of 226 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00024 0.00260 0.00292 0.00428 0.00519 0.00687 0.01167 0.01286 0.01394 0.01534 0.01624 0.01740 0.01864 0.02000 0.02029 0.02060 0.02069 0.02086 0.02101 0.02109 0.02114 0.02116 0.02123 0.02148 0.02158 0.02175 0.02182 0.02457 0.02919 0.03893 0.04219 0.04625 0.05185 0.05412 0.05504 0.06634 0.06941 0.07560 0.09005 0.09455 0.10755 0.10916 0.11791 0.12347 0.12858 0.13111 0.13926 0.15029 0.15598 0.15907 0.15933 0.15975 0.15994 0.16003 0.16010 0.16013 0.16028 0.16052 0.16217 0.16320 0.16960 0.17603 0.20669 0.21181 0.21729 0.22008 0.22090 0.22126 0.22688 0.23097 0.23162 0.23415 0.23793 0.24376 0.25048 0.25309 0.25842 0.26407 0.29094 0.29958 0.31836 0.32054 0.32376 0.32566 0.32722 0.32756 0.33267 0.33554 0.33822 0.33878 0.33972 0.34081 0.34318 0.34490 0.35021 0.35101 0.35157 0.35181 0.35314 0.35792 0.37084 0.39248 0.40570 0.41620 0.41660 0.41910 0.42836 0.42990 0.43901 0.44385 0.44840 0.45214 0.45232 0.45854 0.45923 0.46558 0.47832 0.48557 0.61106 0.67333 0.76334 0.94533 1.13231 RFO step: Lambda=-1.80452311D-07. 1 2 3 0.00283124 0.00000272 0.00000000 0.00000165 0.00000002 0.00000002 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 R44 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 A72 A73 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 3.07116 3.07514 3.64560 3.53038 2.39148 2.59910 1.97157 2.47641 2.68646 2.64664 1.93203 2.95774 2.87947 2.09402 2.09231 2.84935 2.09552 2.08608 2.68346 2.67807 2.65358 2.65162 2.65711 2.06809 2.66199 2.06612 2.69047 2.68721 2.09542 2.07306 2.06047 2.66830 2.07447 2.67294 2.07381 2.67440 2.07111 2.67003 2.07166 2.07171 2.88478 2.08593 2.08488 2.08609 2.12715 1.94628 1.90857 1.79346 1.92020 1.72309 1.92857 1.87771 2.09852 2.12363 2.24530 2.01306 2.02427 1.98307 1.87245 1.90501 1.92013 1.91801 1.86073 1.97746 1.88802 1.91724 1.90477 1.89347 1.88057 2.10584 2.11131 2.06600 2.05819 2.06971 2.15505 2.05389 2.10238 2.12691 2.06997 2.10195 2.11124 2.04439 2.14101 2.09778 2.09131 2.13501 2.05592 2.10316 2.08407 2.09581 2.08610 2.11123 2.08564 2.11251 2.08584 2.08483 2.11052 2.08391 2.08875 2.09341 2.09906 2.09068 2.09553 2.09105 2.09660 2.08837 2.09507 2.09974 2.15655 2.12679 1.99985 1.90024 1.90135 1.99267 1.86909 1.89645 1.90017 0.76733 -1.55458 3.07402 0.75211 -1.23788 2.72339 2.60177 -0.56250 0.22184 -2.94243 -1.64705 1.47187 -2.85230 -0.64890 -3.06087 0.03300 3.00725 -0.13860 -0.09715 3.04018 0.00168 -3.14156 3.10587 -0.03736 -1.15716 3.01184 0.96346 2.99979 0.88560 -1.16278 0.99004 -1.12414 3.11066 -1.15829 1.97389 0.94122 -2.20979 2.98484 -0.16617 1.93025 -1.16576 -2.24821 0.93897 -0.20365 2.98353 3.12684 -0.01211 -0.00557 3.13866 -3.13284 0.00908 -0.00045 3.14146 3.11015 -0.03545 -0.00757 3.13001 -3.09783 0.03559 0.01974 -3.13002 -0.01764 -3.14074 3.12802 0.00492 -0.00648 3.11307 -3.13986 -0.02030 -3.11531 0.00766 0.03043 -3.12978 3.12808 0.00820 -0.01789 -3.13777 0.00745 -3.12487 -3.13678 0.01408 0.00459 -3.13957 -3.13733 0.00169 -0.00321 3.13739 3.12915 -0.01343 -0.00273 3.13986 3.14144 0.00084 1.06628 -0.96647 -3.09450 -2.07370 2.17673 0.04870 -0.00006 -0.00009 0.00003 -0.00006 0.00004 -0.00013 0.00002 -0.00002 0.00000 -0.00003 -0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00002 0.00003 -0.00003 -0.00004 -0.00003 -0.00002 0.00011 0.00011 -0.00006 -0.00003 -0.00002 -0.00002 0.00001 0.00002 0.00005 -0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00006 -0.00003 -0.00003 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00004 0.00005 -0.00001 0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 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0.00005 -0.00012 -0.00003 -0.00002 0.00007 -0.00009 -0.00013 -0.00002 -0.00005 0.00015 0.00015 0.00008 0.00008 -0.00004 0.00010 -0.00001 0.00013 -0.00008 -0.00013 -0.00008 -0.00014 0.00023 0.00010 0.00003 -0.00010 -0.00019 -0.00013 0.00003 0.00008 -0.00001 0.00012 -0.00007 0.00006 0.00009 0.00000 -0.00001 -0.00009 0.00007 0.00001 -0.00006 -0.00012 -0.00011 -0.00005 -0.00003 0.00004 -0.00167 -0.00161 -0.00167 -0.00188 -0.00182 -0.00188 -0.00003 -0.00015 0.00090 -0.00031 -0.00007 -0.00083 0.00003 -0.00004 0.00008 -0.00007 -0.00002 -0.00021 0.00002 0.00002 0.00001 -0.00007 0.00005 0.00001 -0.00004 0.00003 0.00000 0.00005 -0.00003 0.00001 0.00002 0.00003 0.00001 -0.00004 0.00005 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00001 0.00002 0.00000 0.00002 -0.00009 0.00006 0.00003 -0.00005 0.00015 -0.00006 -0.00017 0.00007 0.00018 -0.00024 0.00025 -0.00008 0.00020 0.00064 -0.00008 0.00001 0.00007 0.00012 -0.00004 0.00005 -0.00001 -0.00006 -0.00006 0.00016 -0.00003 0.00012 0.00000 -0.00015 -0.00012 0.00000 -0.00002 0.00002 0.00023 -0.00013 -0.00011 0.00008 0.00001 -0.00010 0.00006 -0.00013 0.00007 -0.00006 0.00003 0.00003 0.00008 -0.00013 0.00004 -0.00004 0.00000 0.00003 -0.00003 -0.00002 0.00005 0.00002 0.00002 -0.00004 -0.00002 -0.00005 0.00007 -0.00005 -0.00003 0.00008 -0.00001 0.00004 -0.00003 0.00004 0.00004 -0.00008 0.00000 -0.00020 0.00020 -0.00010 -0.00010 0.00042 -0.00035 -0.00001 0.00008 0.00015 -0.00024 0.00036 -0.00003 0.00049 0.00010 0.00305 0.00286 0.00283 0.00265 0.00281 0.00262 0.00016 0.00046 -0.00029 -0.00038 -0.00099 -0.00105 -0.00067 -0.00073 0.00067 0.00030 0.00034 -0.00003 0.00014 0.00005 0.00015 0.00011 0.00002 0.00012 0.00018 0.00009 0.00019 0.00147 0.00186 0.00149 0.00188 0.00137 0.00176 0.00030 0.00039 0.00038 0.00046 0.00015 0.00023 0.00042 0.00037 0.00005 0.00000 -0.00040 -0.00040 -0.00003 -0.00003 -0.00032 -0.00034 -0.00012 -0.00014 0.00012 0.00038 -0.00007 0.00018 0.00013 0.00012 0.00015 0.00014 0.00026 0.00012 0.00000 -0.00014 -0.00001 0.00000 0.00005 0.00006 -0.00019 -0.00005 -0.00025 -0.00011 0.00000 0.00000 0.00005 0.00005 -0.00003 0.00000 -0.00003 0.00000 -0.00006 -0.00012 -0.00007 -0.00012 0.00008 0.00014 0.00004 0.00010 -0.00066 -0.00014 -0.00045 -0.00030 0.00022 -0.00010 3.07112 3.07499 3.64649 3.53007 2.39141 2.59827 1.97161 2.47637 2.68654 2.64657 1.93200 2.95753 2.87949 2.09404 2.09232 2.84928 2.09557 2.08609 2.68342 2.67810 2.65358 2.65167 2.65709 2.06809 2.66202 2.06615 2.69048 2.68717 2.09547 2.07305 2.06047 2.66831 2.07447 2.67293 2.07381 2.67443 2.07111 2.67005 2.07166 2.07172 2.88469 2.08599 2.08491 2.08604 2.12730 1.94622 1.90841 1.79353 1.92038 1.72285 1.92882 1.87763 2.09872 2.12427 2.24522 2.01307 2.02434 1.98319 1.87241 1.90506 1.92012 1.91795 1.86067 1.97762 1.88799 1.91735 1.90477 1.89332 1.88044 2.10584 2.11128 2.06602 2.05842 2.06958 2.15494 2.05397 2.10240 2.12681 2.07003 2.10182 2.11131 2.04433 2.14104 2.09781 2.09139 2.13488 2.05596 2.10312 2.08407 2.09585 2.08607 2.11121 2.08569 2.11253 2.08585 2.08480 2.11051 2.08386 2.08882 2.09336 2.09903 2.09076 2.09552 2.09109 2.09657 2.08841 2.09511 2.09966 2.15656 2.12658 2.00004 1.90014 1.90126 1.99308 1.86874 1.89645 1.90025 0.76748 -1.55482 3.07438 0.75208 -1.23739 2.72349 2.60482 -0.55963 0.22467 -2.93978 -1.64424 1.47449 -2.85214 -0.64844 -3.06116 0.03262 3.00625 -0.13966 -0.09782 3.03946 0.00234 -3.14125 3.10621 -0.03739 -1.15702 3.01189 0.96361 2.99990 0.88562 -1.16266 0.99022 -1.12405 3.11085 -1.15682 1.97574 0.94271 -2.20791 2.98621 -0.16441 1.93055 -1.16537 -2.24784 0.93943 -0.20350 2.98376 3.12726 -0.01173 -0.00553 3.13866 -3.13324 0.00867 -0.00048 3.14144 3.10983 -0.03579 -0.00769 3.12987 -3.09771 0.03596 0.01967 -3.12984 -0.01751 -3.14062 3.12817 0.00506 -0.00623 3.11319 -3.13986 -0.02044 -3.11532 0.00767 0.03048 -3.12972 3.12790 0.00815 -0.01814 -3.13789 0.00745 -3.12486 -3.13674 0.01413 0.00456 -3.13957 -3.13736 0.00170 -0.00327 3.13727 3.12909 -0.01356 -0.00266 3.13999 3.14148 0.00095 1.06562 -0.96660 -3.09495 -2.07401 2.17695 0.04861 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000128 0.000023 0.009799 0.002831 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.993529e-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 R44 1 1 1 1 4 5 5 6 7 7 7 8 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 18 18 19 19 20 20 21 21 22 23 24 24 24 2 3 5 11 23 6 36 15 14 23 39 9 10 25 26 15 27 28 18 19 12 13 16 29 17 30 16 17 31 32 33 20 34 21 35 22 37 22 38 40 24 41 42 43 1.6252 1.6273 1.9292 1.8682 1.2655 1.3754 1.0433 1.3105 1.4216 1.4005 1.0224 1.5652 1.5238 1.1081 1.1072 1.5078 1.1089 1.1039 1.42 1.4172 1.4042 1.4032 1.4061 1.0944 1.4087 1.0933 1.4237 1.422 1.1088 1.097 1.0904 1.412 1.0978 1.4145 1.0974 1.4152 1.096 1.4129 1.0963 1.0963 1.5266 1.1038 1.1033 1.1039 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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|-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 A72 A73 2 2 2 3 3 5 1 1 6 5 14 14 23 9 9 9 10 10 25 8 8 8 15 15 27 8 8 18 1 1 12 11 11 16 11 11 17 7 7 16 6 6 9 12 12 14 13 13 14 10 10 20 10 10 21 18 18 22 19 19 22 20 20 21 4 4 7 23 23 23 41 41 42 1 1 1 1 1 1 5 5 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 3 5 11 5 11 11 6 36 36 15 23 39 39 10 25 26 25 26 26 15 27 28 27 28 28 18 19 19 12 13 13 16 29 29 17 30 30 16 17 17 9 31 31 14 32 32 14 33 33 20 34 34 21 35 35 22 37 37 22 38 38 21 40 40 7 24 24 41 42 43 42 43 43 121.8765 111.5136 109.3531 102.7574 110.0196 98.7257 110.4991 107.5849 120.2365 121.675 128.6465 115.3401 115.9823 113.6218 107.2833 109.149 110.0154 109.894 106.6121 113.3 108.1755 109.8495 109.1353 108.4876 107.7486 120.6558 120.9689 118.3732 117.9259 118.5854 123.4751 117.6792 120.4576 121.8628 118.6005 120.4327 120.9651 117.1348 122.671 120.1937 119.8234 122.3271 117.7955 120.5021 119.4081 120.0812 119.525 120.9648 119.4983 121.0379 119.5098 119.4522 120.9241 119.3991 119.6768 119.9433 120.2675 119.7871 120.0651 119.8084 120.1264 119.6549 120.0387 120.3064 123.5614 121.8558 114.5827 108.8757 108.9396 114.1714 107.0911 108.6588 108.8719 -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 = 0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 1 36 5 5 23 23 39 39 14 14 39 39 10 10 10 25 25 25 26 26 26 9 9 25 25 26 26 8 8 27 27 28 28 8 8 19 19 8 8 18 18 1 1 13 13 1 1 12 12 11 11 29 29 11 11 30 30 7 7 17 17 7 7 16 16 10 10 34 34 10 10 35 35 18 18 37 37 19 19 38 38 4 4 4 7 7 1 1 1 1 1 1 1 1 1 1 1 1 5 5 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 13 13 13 13 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 5 5 5 5 5 5 11 11 11 11 11 11 6 6 15 15 14 14 14 14 23 23 23 23 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 15 15 15 15 15 15 18 18 18 18 19 19 19 19 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 24 6 36 6 36 6 36 12 13 12 13 12 13 15 15 9 31 16 17 16 17 4 24 4 24 15 27 28 15 27 28 15 27 28 18 19 18 19 18 19 6 31 6 31 6 31 20 34 20 34 21 35 21 35 16 29 16 29 17 30 17 30 14 32 14 32 14 33 14 33 12 32 12 32 13 33 13 33 22 37 22 37 22 38 22 38 21 40 21 40 20 40 20 40 41 42 43 41 42 43.9647 -89.0712 176.1286 43.0927 -70.9252 156.039 149.0702 -32.2288 12.7104 -168.5886 -94.3692 84.3318 -163.4249 -37.1793 -175.3748 1.8909 172.3026 -7.9414 -5.5662 174.1897 0.0961 -179.9979 177.9535 -2.1405 -66.3004 172.5656 55.202 171.8752 50.7412 -66.6223 56.7253 -64.4087 178.2277 -66.3652 113.0953 53.9279 -126.6116 171.0186 -9.5209 110.5951 -66.793 -128.8131 53.7988 -11.6684 170.9435 179.1549 -0.6936 -0.3193 179.8322 -179.4985 0.52 -0.026 179.9925 178.1985 -2.0314 -0.434 179.3361 -177.4928 2.039 1.1312 -179.337 -1.0109 -179.9512 179.2224 0.2822 -0.3714 178.3659 -179.9006 -1.1634 -178.494 0.4391 1.7436 -179.3233 179.2261 0.4701 -1.0252 -179.7812 0.427 -179.0417 -179.7245 0.8069 0.263 -179.8843 -179.7556 0.0971 -0.1839 179.7591 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 326.26519999999977 AuxInfo=1/0/N:24,22,20,21,9,18,19,8,16,17,12,13,15,23,10,14,11,6,7,5,4,2,3,1/E:(3,4)(6,7)(9,10)(11,12)(22,23)/CRV:2.3,3.3,4.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,21.1,22.1,23.1/rA:43SO1O1O1NN2NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s5;;;s8;s8;s1;s11;s11;s7;s6s9;s12s14;s13s14;s10;s10;s18;s19;s20s21;s4s7;s23;s8;s8;s9;s9;s12;s13;s15;s16;s17;s18;s19;s5;s20;s21;s7;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.438718 0.000000 1.453117 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AuxInfo=1/0/N:24,22,20,21,9,18,19,8,16,17,12,13,15,23,10,14,11,6,7,5,4,2,3,1/E:(3,4)(6,7)(9,10)(11,12)(22,23)/CRV:2.3,3.3,4.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,21.1,22.1,23.1/rA:43SO1O1O1NN2NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s5;;;s8;s8;s1;s11;s11;s7;s6s9;s12s14;s13s14;s10;s10;s18;s19;s20s21;s4s7;s23;s8;s8;s9;s9;s12;s13;s15;s16;s17;s18;s19;s5;s20;s21;s7;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.625185 0.000000 1.627296 2.842984 0.000000 7.022086 7.369806 8.135245 0.000000 1.929167 2.943204 2.785005 7.363271 0.000000 2.733446 3.191021 3.991551 6.891589 1.375383 0.000000 6.068243 6.818075 6.789057 2.350047 6.593781 6.567169 0.000000 6.165362 6.478628 7.390301 7.307927 4.651935 3.497087 7.748374 0.000000 5.121341 5.190295 6.421699 7.453341 3.725076 2.440524 7.782612 1.565168 0.000000 5.969582 6.498785 7.177084 6.047883 4.640700 3.631109 6.446139 1.523750 2.585117 0.000000 1.868199 2.853716 2.867015 5.283516 2.881902 3.282306 4.201350 6.109539 5.404096 5.476119 0.000000 2.814100 4.067536 3.111348 5.379394 3.671478 4.314072 3.727381 6.923734 6.431704 6.099634 1.404213 0.000000 2.822691 3.185571 4.139871 4.254994 3.565340 3.406175 3.766049 5.693338 5.041362 4.994629 1.403175 2.472713 0.000000 4.648642 5.424804 5.430013 2.988494 5.260982 5.307148 1.421615 6.945446 6.767985 5.794568 2.781151 2.456886 2.445558 0.000000 3.984308 4.337079 5.100572 7.614907 2.345601 1.310458 7.486362 2.567138 1.507810 3.161864 4.545872 5.490148 4.566850 6.328253 0.000000 4.120943 5.212326 4.511435 4.383098 4.818188 5.228063 2.427806 7.308593 7.049313 6.243692 2.404833 1.406084 2.832324 1.423734 6.315583 0.000000 4.135671 4.570154 5.280021 2.904058 4.739841 4.510335 2.495120 6.151513 5.807984 5.164364 2.417775 2.852880 1.408666 1.422009 5.531085 2.466887 0.000000 6.041835 6.406396 7.393852 4.850555 5.111860 4.046082 5.632600 2.558281 3.226362 1.420025 5.238023 5.916501 4.435476 5.111007 3.926323 5.854333 4.349502 0.000000 6.212829 7.053388 7.174500 6.303450 4.794262 4.131368 6.316050 2.559793 3.632537 1.417171 5.625799 5.939996 5.404891 5.760128 3.743449 6.004503 5.467762 2.436698 0.000000 6.347759 6.873278 7.600039 3.745009 5.665413 4.831359 4.545722 3.861199 4.526212 2.465337 5.162296 5.574715 4.333251 4.310842 4.969993 5.189895 3.822116 1.412004 2.821771 0.000000 6.517877 7.488244 7.392992 5.503210 5.386032 4.908897 5.373782 3.863151 4.828210 2.463601 5.562594 5.605501 5.329349 5.069461 4.831080 5.363872 5.065729 2.819109 1.414457 2.444985 0.000000 6.582648 7.404396 7.602369 4.172767 5.794583 5.220309 4.385867 4.374310 5.195116 2.850610 5.332406 5.413191 4.814386 4.287313 5.358132 4.918249 4.243288 2.447760 2.449384 1.415233 1.412921 0.000000 7.063077 7.626799 7.962589 1.265514 7.481466 7.225665 1.400542 7.902704 8.068141 6.559651 5.221476 4.984923 4.472515 2.543493 8.027514 3.771659 3.069723 5.531632 6.564230 4.322806 5.587706 4.358302 0.000000 8.472284 9.101357 9.251801 2.443594 8.876415 8.668205 2.463893 9.147971 9.450899 7.733115 6.610879 6.185369 5.965415 3.845631 9.428569 4.851439 4.571182 6.729674 7.596018 5.409152 6.457674 5.238906 1.526562 0.000000 7.061372 7.203624 8.365560 7.620961 5.646236 4.408439 8.355497 1.108109 2.169842 2.169231 6.965922 7.839569 6.389129 7.642180 3.484605 8.148834 6.761343 2.824890 3.316404 4.175336 4.523190 4.869732 8.344230 9.552921 0.000000 6.578693 7.032225 7.631004 8.172107 4.864008 3.904627 8.424169 1.107201 2.193754 2.166998 6.667231 7.371931 6.443905 7.613165 2.792278 7.820666 6.947069 3.460763 2.642102 4.629266 4.052624 4.866706 8.665534 9.861794 1.776322 0.000000 5.796644 5.679385 7.047756 8.459445 4.402365 3.201384 8.860948 2.182245 1.108902 3.512075 6.311480 7.393231 5.974467 7.824863 2.144604 8.087357 6.814165 4.176424 4.544572 5.533314 5.819978 6.236539 9.124738 10.515114 2.416094 2.534612 0.000000 4.920558 4.771235 6.385045 6.752523 3.896202 2.520974 7.273829 2.200388 1.103905 2.806779 5.033421 6.175856 4.431834 6.273112 2.132536 6.718098 5.162695 2.925508 4.034547 4.183402 5.027575 5.090783 7.469839 8.892084 2.544627 3.106088 1.787343 0.000000 2.921153 4.351964 2.618043 6.422076 3.762455 4.695680 4.616759 7.478547 6.953385 6.742339 2.174269 1.094384 3.454962 3.460306 5.834255 2.190746 3.946914 6.739071 6.451829 6.459243 6.164034 6.166520 5.938417 7.036595 8.461218 7.796812 7.861435 6.827095 0.000000 2.935339 2.775790 4.466456 4.712917 3.578474 3.120736 4.670672 5.353955 4.509558 4.891521 2.172207 3.453983 1.093346 3.445220 4.210820 3.925372 2.182801 4.299655 5.564234 4.485007 5.717197 5.221526 5.171652 6.694028 5.945427 6.186485 5.338230 3.757659 4.342129 0.000000 4.481717 4.992725 5.308904 8.529222 2.636220 2.121540 8.239279 2.984624 2.249962 3.705643 5.227465 6.016565 5.460479 7.086194 1.108846 6.909539 6.428604 4.720300 3.997530 5.735533 5.159718 5.925458 8.855816 10.210118 3.925139 2.776337 2.559334 3.118787 6.187695 5.203754 0.000000 4.980745 6.171662 5.093211 4.890721 5.623895 6.145327 2.640940 8.117199 7.964659 6.982195 3.403084 2.166873 3.929335 2.190014 7.183589 1.097018 3.460411 6.651667 6.560456 5.865433 5.765571 5.375386 4.033393 4.810547 8.980397 8.550935 9.014338 7.702995 2.522601 5.022377 7.683845 0.000000 5.002075 5.198709 6.264190 2.193018 5.499981 5.035150 2.737547 6.182542 5.927563 5.180836 3.416342 3.942994 2.180305 2.176671 5.923896 3.450481 1.090353 4.120968 5.654754 3.533551 5.249531 4.219199 2.776651 4.287668 6.628921 7.081872 6.902142 5.158429 5.037112 2.532282 6.899164 4.355304 0.000000 6.206946 6.288216 7.683543 5.013530 5.419496 4.208908 6.090093 2.760691 3.120348 2.181110 5.512928 6.380741 4.536617 5.528404 4.085598 6.380183 4.536089 1.097761 3.433522 2.173278 3.916848 3.439178 5.881561 7.134404 2.730458 3.820569 3.925470 2.527439 7.254629 4.155776 4.996634 7.267337 4.139651 0.000000 6.497918 7.417690 7.300462 7.349197 4.871658 4.351238 7.185230 2.762299 3.832566 2.177056 6.153793 6.417040 6.128334 6.566493 3.764602 6.622221 6.334135 3.432915 1.097413 3.919172 2.177626 3.441202 7.539482 8.544810 3.582574 2.384911 4.595421 4.486795 6.770559 6.282981 3.703438 7.116128 6.621408 4.342883 0.000000 2.454863 3.360666 2.825257 8.401304 1.043312 2.103659 7.558131 5.131551 4.158421 5.325818 3.761012 4.426910 4.557426 6.223527 2.675205 5.655167 5.758986 5.961589 5.409953 6.594101 6.104671 6.662583 8.490216 9.864510 6.128060 5.161836 4.636434 4.503660 4.298497 4.531592 2.574774 6.377913 6.535772 6.264646 5.294510 0.000000 6.714804 7.099069 8.019226 2.879689 6.309434 5.475351 4.172158 4.737692 5.251150 3.457042 5.372707 5.796219 4.348049 4.136256 5.751219 5.250078 3.587555 2.180589 3.917698 1.095984 3.437601 2.178335 3.667146 4.739678 4.923982 5.598013 6.224681 4.714562 6.774435 4.482019 6.609847 5.934194 3.022306 2.504241 5.015086 7.291386 0.000000 7.007567 8.137402 7.677815 6.105549 5.865538 5.601380 5.668749 4.736779 5.708282 3.452449 6.051853 5.861454 6.010072 5.466673 5.538719 5.565554 5.711742 3.915364 2.178106 3.440565 1.096273 2.180143 5.986373 6.685457 5.437242 4.732322 6.671054 6.003856 6.279623 6.521137 5.705675 5.771869 6.001205 5.013109 2.502753 6.496324 4.345976 0.000000 6.537702 7.427029 7.041317 3.222800 7.087511 7.214827 1.022384 8.473571 8.548929 7.139275 4.701937 3.937268 4.520727 2.076144 8.144543 2.534054 3.374545 6.438082 6.838400 5.311323 5.793434 4.924807 2.064314 2.527778 9.134697 9.067733 9.639354 8.116075 4.648981 5.501845 8.814356 2.298756 3.739630 6.983497 7.630483 7.995211 5.020737 5.905015 0.000000 7.114915 7.999608 8.034291 3.789137 6.522416 6.082049 3.870012 5.470602 6.254989 3.946908 5.671507 5.531316 5.179015 4.106372 6.343229 4.778052 4.358335 3.441318 3.444702 2.181305 2.182092 1.096299 3.751150 4.395689 5.945466 5.942925 7.309893 6.097191 6.285163 5.733168 6.904170 5.058777 4.317812 4.343504 4.348386 7.408777 2.508518 2.516370 4.278524 0.000000 9.053115 9.537512 9.866442 2.769752 9.604451 9.363288 3.174570 9.902000 10.131332 8.535339 7.202109 6.854377 6.466741 4.486512 10.163968 5.550141 5.069570 7.434013 8.517983 6.163868 7.438630 6.165425 2.153862 1.103828 10.246607 10.679886 11.167620 9.484665 7.729846 7.118419 11.002774 5.549750 4.659858 7.709714 9.500089 10.607229 5.368133 7.730587 3.284959 5.378593 0.000000 9.050896 9.701095 9.892344 2.735923 9.247043 8.937389 3.211295 8.994417 9.469789 7.540613 7.218581 6.845330 6.520234 4.519811 9.566080 5.545546 5.139406 6.539961 7.363194 5.161490 6.172425 4.927409 2.154273 1.103271 9.323985 9.681813 10.523781 8.956055 7.701591 7.188423 10.323833 5.519964 4.762413 6.985654 8.318599 10.235785 4.495672 6.376988 3.323557 4.008471 1.775235 0.000000 8.613012 9.385142 9.210409 3.366953 9.056185 9.005505 2.575629 9.677447 9.976061 8.238666 6.751749 6.103616 6.322270 3.987935 9.808552 4.707473 4.989855 7.367182 7.940632 6.040433 6.729705 5.653738 2.220152 1.103911 10.173565 10.312044 11.064053 9.491319 6.828747 7.168835 10.516665 4.420040 4.927235 7.873352 8.810608 9.999659 5.514256 6.796122 2.185114 4.740936 1.793529 1.795467 0.000000 0.2351733 0.1804694 0.1173105 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= 276 276 276 276 276 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 17391 NPrTT= 88131 LenC2= 14989 LenP2D= 45966. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 6.01D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 274 274 274 274 274 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1444.76111952397 -1444.58154225479 0.179577269183 -1445.23065148393 -0.649109229139 -1445.27599680298 -0.045345319048 -1445.47410738708 -0.198110584100 -1445.49459301069 -0.020485623618 -1445.49791469303 -0.003321682331 -1445.49844471375 -0.000530020727 -1445.49849707629 -0.000052362538 -1445.49849936959 -0.000002293298 -1445.49871053006 -0.000211160475 -1445.49871148881 -0.000000958744 -1445.49871099294 0.000000495864 -1445.49871214154 -0.000001148599 -1445.49871217781 -0.000000036267 -1445.49871218025 -0.000000002446 -1445.49871218056 -0.000000000306 -1445.49871218063 -0.000000000075 -1445.49871218064 -0.000000000001 -1445.49871218 19 1.441516729529e+03 -7.890524196936e+03 2.752362945977e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289625. IVT= 267456 IEndB= 267456 NGot= 939524096 MDV= 97054280 LenX= 97054280 LenY= 96972043 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.34782982e+00 -1.95134643e+00 1.38086607e+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 43 16 8 8 8 7 7 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 1 1 -0.010528040 -0.104494561 0.037035155 -0.020118462 0.073694895 -0.178338027 0.003760876 0.106814870 0.143556327 -0.039169143 -0.025804949 -0.055569975 -0.024946434 -0.027412299 0.002200963 -0.002729891 -0.001609619 -0.001104382 -0.003100007 -0.002027267 -0.004248964 -0.008886082 -0.011281648 -0.003002094 -0.004542940 0.003908735 -0.010527711 -0.010319383 -0.001923063 -0.001356473 0.047352906 -0.041916235 0.000388929 -0.004496704 0.013688307 0.015051389 -0.009271340 0.001275202 -0.012789886 0.016695842 -0.007194849 0.007346265 0.006067688 -0.007657640 -0.017291955 -0.000417676 -0.003482977 -0.005874559 -0.001529389 -0.006247146 -0.011535384 -0.000262338 0.000401532 -0.001997583 -0.001374802 0.000696359 0.001737545 0.011270979 -0.002467944 -0.009463258 0.001547759 -0.000386959 0.011072782 0.006349811 -0.001242995 0.003342987 0.031791601 0.033291551 0.054865987 0.014323576 -0.013922952 -0.002589223 -0.000093551 0.001987884 -0.000792800 0.001158139 0.001164125 0.000778763 -0.001345328 -0.001948001 0.000660747 -0.002078152 0.002650087 0.005906237 -0.001307168 -0.000800890 -0.002058413 0.001421451 0.001111492 0.002719402 -0.003569890 0.005377554 0.008718332 0.004491689 0.000000777 0.004586355 -0.000132923 0.004080330 0.004267540 -0.000949708 -0.000083837 -0.006351219 -0.005989819 0.000151502 0.002880710 0.005456185 0.007663564 0.004196791 0.000281406 -0.000665802 -0.000165847 0.000645592 -0.000365511 0.005702330 0.000476309 -0.001857835 -0.001490157 0.006318731 -0.001116808 0.003061435 0.001908318 0.004776464 0.000902176 -0.002905418 0.002419757 0.000154387 -0.001254270 0.000756804 0.005414379 0.178338027 0.028052242 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1445.57828140495 -1445.57829820269 -0.000016797735 -1445.57829393537 0.000004267320 -1445.57829840334 -0.000004467970 -1445.57829855151 -0.000000148170 -1445.57829856951 -0.000000018006 -1445.57829857661 -0.000000007094 -1445.57829857685 -0.000000000241 -1445.57829857692 -0.000000000069 -1445.57829857687 0.000000000045 -1445.57829858 10 1.439435087561e+03 -7.727787190209e+03 2.672629445687e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289625. IVT= 267456 IEndB= 267456 NGot= 939524096 MDV= 97054280 LenX= 97054280 LenY= 96972043 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= 41041 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 0.74107 1.22731 0.97854 1.00419 1.15035 0.58582 1.79770 1.79652 1.79600 0.20989 0.20930 0.20787 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0.51203 0.27647 0.51397 0.25505 0.50387 0.18183 0.51656 0.25742 0.51691 0.25843 0.48432 0.21359 0.51367 0.23503 0.51667 0.26332 0.49624 0.19699 0.51646 0.26722 0.50269 0.23381 0.50310 0.23547 0.51082 0.27372 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 43 S O O O N N 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 H H 0.966592 -0.508162 -0.542238 -0.256759 -0.508703 0.061615 -0.459711 -0.559918 -0.424765 0.518821 -0.065854 -0.229499 -0.193665 0.509084 -0.198550 -0.424648 -0.309739 -0.393259 -0.430004 -0.217479 -0.223673 -0.245047 0.228075 -0.777766 0.221805 0.208519 0.207927 0.237892 0.285064 0.279722 0.211493 0.230984 0.314293 0.226019 0.224656 0.302086 0.251296 0.220011 0.306767 0.216326 0.263498 0.261437 0.215456 0.00000 8.95672254e-01 -1.82715635e+00 1.51520857e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2766 -4.6442 3.8513 6.4485 -104.5204 -182.9393 -146.6017 4.1097 11.6998 2.2306 40.1667 -38.2522 -1.9146 4.1097 11.6998 2.2306 72.4288 -176.2069 9.0823 51.0948 -42.7057 60.8867 15.4553 -42.3333 14.2797 -23.9341 -5089.1792 -6115.9718 -963.1872 90.7350 29.2190 375.2202 -30.9943 -72.5813 -10.9785 -1837.9801 -1167.3414 -1107.4947 14.6710 -16.5578 188.2504 0 -1445.5782986 4.06E-9 3.197E-5 29.8629865,-28.439551,-1.4234355,3.0554272,8.698543,1.6583629 C01 [X(C17H19N3O3S1)] 0.8956723 -1.8271563 1.5152086 @ 0.000053538 0.000083803 0.000034172 0.000010943 -0.000037667 0.000061933 0.000004906 -0.000062651 -0.000058150 -0.000005727 -0.000011840 -0.000052322 0.000005968 -0.000104433 -0.000131860 -0.000033658 0.000069616 0.000148453 0.000016587 -0.000013526 -0.000020075 -0.000011732 0.000049482 -0.000009238 -0.000015234 -0.000036563 0.000027567 0.000006853 -0.000000198 0.000000656 -0.000070612 0.000076521 0.000011465 0.000008964 -0.000041343 -0.000010191 0.000016873 -0.000011442 -0.000001616 -0.000020384 -0.000000142 -0.000011865 0.000066270 0.000001874 -0.000053030 0.000002653 -0.000005370 0.000014349 0.000032974 -0.000006590 0.000007763 0.000006488 -0.000000029 0.000001891 0.000001988 -0.000003710 0.000005235 -0.000015523 0.000001768 -0.000022639 -0.000002571 -0.000002165 -0.000005480 -0.000008565 0.000000465 0.000014955 0.000015657 0.000036843 0.000083642 -0.000051704 0.000034405 0.000030406 -0.000005943 0.000002279 -0.000003791 -0.000000135 0.000000691 0.000001131 -0.000003183 0.000008604 -0.000006407 -0.000001266 0.000016761 0.000004628 0.000008343 -0.000003731 0.000008707 -0.000002214 0.000011814 -0.000000826 -0.000009940 -0.000002193 0.000024618 -0.000002369 -0.000003783 0.000002711 -0.000009023 -0.000000224 -0.000005773 -0.000004796 0.000005472 -0.000000817 -0.000004631 0.000000121 -0.000005826 -0.000010528 0.000014786 0.000015792 0.000002247 0.000000098 -0.000001933 0.000002953 -0.000004953 -0.000004335 -0.000000701 0.000003131 -0.000011494 -0.000003990 -0.000006661 -0.000011648 0.000007253 -0.000018900 -0.000023502 0.000012537 -0.000018144 -0.000025190 0.000010431 -0.000022275 -0.000022065 326.26519999999977 AuxInfo=1/0/N:24,22,20,21,9,18,19,8,16,17,12,13,15,23,10,14,11,6,7,5,4,2,3,1/E:(3,4)(6,7)(9,10)(11,12)(22,23)/CRV:2.3,3.3,4.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,21.1,22.1,23.1/rA:43SO1O1O1NN2NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s5;;;s8;s8;s1;s11;s11;s7;s6s9;s12s14;s13s14;s10;s10;s18;s19;s20s21;s4s7;s23;s8;s8;s9;s9;s12;s13;s15;s16;s17;s18;s19;s5;s20;s21;s7;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000229232 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C17H19N3O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 326.26519999999977 0 1 AuxInfo=1/0/N:24,22,20,21,9,18,19,8,16,17,12,13,15,23,10,14,11,6,7,5,4,2,3,1/E:(3,4)(6,7)(9,10)(11,12)(22,23)/CRV:2.3,3.3,4.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,21.1,22.1,23.1/rA:43SO1O1O1NN2NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s5;;;s8;s8;s1;s11;s11;s7;s6s9;s12s14;s13s14;s10;s10;s18;s19;s20s21;s4s7;s23;s8;s8;s9;s9;s12;s13;s15;s16;s17;s18;s19;s5;s20;s21;s7;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18673.inp" -scrdir="/scratch/" chk=000229232-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 000229232 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 32 16 16 16 14 14 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 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 0 2 2 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 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 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| 0.000161 0.000055 0.081931 0.026317 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.514039e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2170.1443339040 286 664 286 91 91 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 43 43 43 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 0 326.26519999999977 AuxInfo=1/0/N:24,22,20,21,9,18,19,8,16,17,12,13,15,23,10,14,11,6,7,5,4,2,3,1/E:(3,4)(6,7)(9,10)(11,12)(22,23)/CRV:2.3,3.3,4.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,21.1,22.1,23.1/rA:43SO1O1O1NN2NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s5;;;s8;s8;s1;s11;s11;s7;s6s9;s12s14;s13s14;s10;s10;s18;s19;s20s21;s4s7;s23;s8;s8;s9;s9;s12;s13;s15;s16;s17;s18;s19;s5;s20;s21;s7;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.625185 0.000000 1.627297 2.842984 0.000000 7.022086 7.369806 8.135245 0.000000 1.929168 2.943204 2.785006 7.363271 0.000000 2.733446 3.191021 3.991551 6.891589 1.375383 0.000000 6.068242 6.818074 6.789057 2.350047 6.593781 6.567169 0.000000 6.165362 6.478628 7.390301 7.307927 4.651934 3.497087 7.748373 0.000000 5.121341 5.190295 6.421699 7.453340 3.725076 2.440523 7.782611 1.565169 0.000000 5.969581 6.498785 7.177084 6.047883 4.640699 3.631108 6.446138 1.523750 2.585117 0.000000 1.868199 2.853717 2.867015 5.283516 2.881903 3.282307 4.201349 6.109539 5.404095 5.476118 0.000000 2.814100 4.067535 3.111347 5.379394 3.671478 4.314072 3.727382 6.923733 6.431704 6.099634 1.404212 0.000000 2.822692 3.185572 4.139872 4.254994 3.565340 3.406175 3.766048 5.693338 5.041361 4.994628 1.403175 2.472713 0.000000 4.648643 5.424804 5.430013 2.988494 5.260982 5.307149 1.421614 6.945446 6.767984 5.794567 2.781151 2.456887 2.445558 0.000000 3.984308 4.337078 5.100573 7.614907 2.345600 1.310457 7.486361 2.567139 1.507810 3.161864 4.545872 5.490147 4.566849 6.328253 0.000000 4.120944 5.212327 4.511435 4.383098 4.818189 5.228064 2.427806 7.308593 7.049313 6.243691 2.404833 1.406085 2.832325 1.423734 6.315583 0.000000 4.135671 4.570154 5.280020 2.904059 4.739840 4.510335 2.495119 6.151512 5.807984 5.164364 2.417775 2.852880 1.408666 1.422009 5.531085 2.466887 0.000000 6.041835 6.406396 7.393852 4.850555 5.111860 4.046082 5.632600 2.558280 3.226362 1.420025 5.238022 5.916501 4.435476 5.111007 3.926323 5.854332 4.349502 0.000000 6.212829 7.053388 7.174501 6.303450 4.794261 4.131369 6.316050 2.559793 3.632537 1.417172 5.625799 5.939996 5.404891 5.760128 3.743450 6.004502 5.467762 2.436698 0.000000 6.347759 6.873278 7.600039 3.745009 5.665412 4.831359 4.545721 3.861198 4.526212 2.465336 5.162296 5.574715 4.333250 4.310842 4.969993 5.189894 3.822116 1.412004 2.821770 0.000000 6.517877 7.488244 7.392992 5.503211 5.386031 4.908898 5.373782 3.863150 4.828210 2.463601 5.562594 5.605501 5.329348 5.069460 4.831080 5.363871 5.065729 2.819109 1.414457 2.444984 0.000000 6.582649 7.404397 7.602370 4.172767 5.794583 5.220310 4.385867 4.374310 5.195116 2.850610 5.332406 5.413192 4.814386 4.287313 5.358133 4.918249 4.243288 2.447760 2.449384 1.415233 1.412921 0.000000 7.063078 7.626800 7.962589 1.265514 7.481466 7.225666 1.400542 7.902704 8.068141 6.559651 5.221476 4.984924 4.472515 2.543493 8.027514 3.771659 3.069724 5.531631 6.564229 4.322806 5.587707 4.358303 0.000000 8.472284 9.101357 9.251801 2.443594 8.876416 8.668206 2.463893 9.147970 9.450899 7.733115 6.610880 6.185369 5.965415 3.845631 9.428570 4.851439 4.571182 6.729673 7.596018 5.409152 6.457674 5.238906 1.526562 0.000000 7.061372 7.203623 8.365560 7.620961 5.646235 4.408439 8.355496 1.108109 2.169842 2.169231 6.965921 7.839569 6.389128 7.642180 3.484605 8.148833 6.761343 2.824890 3.316405 4.175336 4.523190 4.869732 8.344229 9.552921 0.000000 6.578692 7.032224 7.631004 8.172107 4.864007 3.904627 8.424168 1.107202 2.193754 2.166998 6.667231 7.371930 6.443904 7.613164 2.792278 7.820666 6.947069 3.460763 2.642102 4.629266 4.052623 4.866706 8.665533 9.861793 1.776322 0.000000 5.796644 5.679385 7.047756 8.459446 4.402365 3.201384 8.860948 2.182246 1.108903 3.512075 6.311481 7.393232 5.974467 7.824863 2.144604 8.087357 6.814165 4.176425 4.544573 5.533314 5.819978 6.236540 9.124738 10.515114 2.416094 2.534613 0.000000 4.920558 4.771234 6.385046 6.752523 3.896201 2.520974 7.273828 2.200389 1.103905 2.806779 5.033421 6.175856 4.431833 6.273112 2.132536 6.718098 5.162695 2.925508 4.034548 4.183403 5.027575 5.090784 7.469839 8.892084 2.544627 3.106088 1.787344 0.000000 2.921154 4.351964 2.618043 6.422076 3.762456 4.695680 4.616758 7.478547 6.953385 6.742338 2.174269 1.094384 3.454962 3.460306 5.834255 2.190746 3.946912 6.739070 6.451829 6.459242 6.164033 6.166520 5.938417 7.036595 8.461217 7.796812 7.861436 6.827094 0.000000 2.935339 2.775790 4.466456 4.712916 3.578474 3.120736 4.670671 5.353955 4.509558 4.891521 2.172208 3.453983 1.093346 3.445220 4.210820 3.925372 2.182801 4.299654 5.564234 4.485007 5.717197 5.221526 5.171652 6.694028 5.945427 6.186485 5.338230 3.757659 4.342129 0.000000 4.481717 4.992724 5.308904 8.529222 2.636219 2.121539 8.239278 2.984624 2.249962 3.705643 5.227465 6.016564 5.460479 7.086194 1.108847 6.909538 6.428603 4.720300 3.997530 5.735532 5.159717 5.925458 8.855816 10.210118 3.925139 2.776337 2.559335 3.118787 6.187694 5.203754 0.000000 4.980745 6.171663 5.093211 4.890721 5.623895 6.145328 2.640940 8.117200 7.964659 6.982195 3.403084 2.166874 3.929336 2.190014 7.183590 1.097018 3.460411 6.651667 6.560456 5.865433 5.765572 5.375387 4.033394 4.810547 8.980397 8.550935 9.014339 7.702996 2.522601 5.022377 7.683845 0.000000 5.002076 5.198709 6.264190 2.193018 5.499981 5.035150 2.737547 6.182542 5.927562 5.180835 3.416343 3.942995 2.180305 2.176672 5.923896 3.450482 1.090354 4.120967 5.654754 3.533551 5.249531 4.219200 2.776651 4.287668 6.628920 7.081871 6.902142 5.158428 5.037112 2.532281 6.899163 4.355306 0.000000 6.206946 6.288216 7.683542 5.013530 5.419495 4.208908 6.090092 2.760691 3.120348 2.181109 5.512927 6.380741 4.536616 5.528403 4.085598 6.380183 4.536089 1.097761 3.433522 2.173278 3.916847 3.439178 5.881561 7.134404 2.730457 3.820569 3.925470 2.527439 7.254628 4.155775 4.996634 7.267337 4.139650 0.000000 6.497918 7.417689 7.300462 7.349197 4.871657 4.351238 7.185229 2.762299 3.832566 2.177056 6.153792 6.417039 6.128334 6.566492 3.764603 6.622221 6.334135 3.432914 1.097412 3.919171 2.177626 3.441202 7.539482 8.544809 3.582574 2.384910 4.595421 4.486796 6.770559 6.282980 3.703438 7.116128 6.621407 4.342883 0.000000 2.454863 3.360667 2.825257 8.401304 1.043313 2.103659 7.558131 5.131551 4.158421 5.325818 3.761012 4.426910 4.557427 6.223527 2.675205 5.655168 5.758986 5.961588 5.409953 6.594101 6.104671 6.662583 8.490217 9.864510 6.128060 5.161835 4.636435 4.503660 4.298497 4.531593 2.574773 6.377913 6.535773 6.264646 5.294510 0.000000 6.714804 7.099069 8.019227 2.879689 6.309434 5.475351 4.172158 4.737691 5.251149 3.457042 5.372707 5.796220 4.348049 4.136256 5.751219 5.250078 3.587556 2.180588 3.917697 1.095984 3.437600 2.178335 3.667146 4.739678 4.923981 5.598013 6.224682 4.714562 6.774435 4.482019 6.609847 5.934195 3.022306 2.504240 5.015086 7.291386 0.000000 7.007568 8.137402 7.677815 6.105549 5.865537 5.601380 5.668750 4.736779 5.708282 3.452449 6.051853 5.861454 6.010072 5.466673 5.538720 5.565554 5.711742 3.915363 2.178105 3.440564 1.096273 2.180143 5.986374 6.685458 5.437242 4.732321 6.671054 6.003857 6.279623 6.521136 5.705675 5.771870 6.001205 5.013108 2.502753 6.496324 4.345976 0.000000 6.537702 7.427030 7.041317 3.222800 7.087511 7.214827 1.022385 8.473571 8.548928 7.139275 4.701937 3.937268 4.520727 2.076144 8.144543 2.534053 3.374545 6.438082 6.838400 5.311323 5.793434 4.924807 2.064315 2.527779 9.134697 9.067732 9.639354 8.116075 4.648980 5.501845 8.814355 2.298756 3.739631 6.983497 7.630483 7.995211 5.020738 5.905015 0.000000 7.114916 7.999608 8.034292 3.789138 6.522416 6.082050 3.870012 5.470602 6.254989 3.946908 5.671507 5.531317 5.179015 4.106372 6.343230 4.778052 4.358336 3.441318 3.444702 2.181305 2.182093 1.096300 3.751150 4.395688 5.945466 5.942925 7.309894 6.097192 6.285163 5.733168 6.904170 5.058778 4.317813 4.343504 4.348386 7.408778 2.508518 2.516370 4.278524 0.000000 9.053116 9.537512 9.866442 2.769752 9.604451 9.363288 3.174571 9.901999 10.131332 8.535338 7.202109 6.854378 6.466740 4.486512 10.163968 5.550141 5.069570 7.434012 8.517983 6.163868 7.438630 6.165425 2.153862 1.103828 10.246606 10.679886 11.167620 9.484665 7.729846 7.118419 11.002774 5.549750 4.659858 7.709713 9.500089 10.607230 5.368134 7.730587 3.284960 5.378593 0.000000 9.050896 9.701095 9.892344 2.735923 9.247043 8.937389 3.211296 8.994417 9.469789 7.540613 7.218581 6.845330 6.520234 4.519811 9.566080 5.545546 5.139407 6.539961 7.363193 5.161490 6.172425 4.927409 2.154273 1.103271 9.323985 9.681813 10.523782 8.956056 7.701591 7.188423 10.323832 5.519964 4.762413 6.985654 8.318598 10.235786 4.495672 6.376988 3.323558 4.008471 1.775235 0.000000 8.613012 9.385142 9.210409 3.366953 9.056185 9.005506 2.575629 9.677446 9.976061 8.238666 6.751748 6.103616 6.322269 3.987935 9.808552 4.707473 4.989855 7.367181 7.940632 6.040432 6.729705 5.653738 2.220151 1.103911 10.173564 10.312043 11.064053 9.491318 6.828747 7.168834 10.516665 4.420040 4.927235 7.873352 8.810607 9.999659 5.514256 6.796122 2.185114 4.740935 1.793529 1.795466 0.000000 C17H19N3O3S 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 0 326.26519999999977 AuxInfo=1/0/N:24,22,20,21,9,18,19,8,16,17,12,13,15,23,10,14,11,6,7,5,4,2,3,1/E:(3,4)(6,7)(9,10)(11,12)(22,23)/CRV:2.3,3.3,4.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,21.1,22.1,23.1/rA:43SO1O1O1NN2NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s5;;;s8;s8;s1;s11;s11;s7;s6s9;s12s14;s13s14;s10;s10;s18;s19;s20s21;s4s7;s23;s8;s8;s9;s9;s12;s13;s15;s16;s17;s18;s19;s5;s20;s21;s7;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2351733 0.1804694 0.1173105 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= 17391 NPrTT= 88131 LenC2= 14989 LenP2D= 45966. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 6.01D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 273 274 274 274 274 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1444.80246527519 -1443.89463693445 0.907828340733 -1443.70631284727 0.188324087182 -1443.85950477241 -0.153191925142 -1445.46785834378 -1.608353571369 -1445.33559458841 0.132263755372 -1445.54491893958 -0.209324351169 -1445.56929478059 -0.024375841010 -1445.57480608100 -0.005511300410 -1445.57797454125 -0.003168460248 -1445.57823046626 -0.000255925013 -1445.57827617679 -0.000045710528 -1445.57822983823 0.000046338553 -1445.57822917256 0.000000665678 -1445.57823061126 -0.000001438704 -1445.57823064340 -0.000000032139 -1445.57823087932 -0.000000235919 -1445.57823091519 -0.000000035877 -1445.57823091627 -0.000000001076 -1445.57823091665 -0.000000000377 -1445.57823091672 -0.000000000073 -1445.57823091679 -0.000000000066 -1445.57823092 22 1.439435530758e+03 -7.727787580346e+03 2.672629484767e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=854290097. IVT= 267928 IEndB= 267928 NGot= 939524096 MDV= 97053808 LenX= 97053808 LenY= 96971571 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= 41041 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523376 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=854034934. 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.77D-14 1.00D-09 XBig12= 5.93D+02 1.16D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.77D-14 1.00D-09 XBig12= 2.90D+02 3.35D+00. 129 vectors produced by pass 2 Test12= 1.77D-14 1.00D-09 XBig12= 9.46D-01 2.21D-01. 129 vectors produced by pass 3 Test12= 1.77D-14 1.00D-09 XBig12= 4.67D-04 2.12D-03. 97 vectors produced by pass 4 Test12= 1.77D-14 1.00D-09 XBig12= 1.08D-07 1.85D-05. 13 vectors produced by pass 5 Test12= 1.77D-14 1.00D-09 XBig12= 9.44D-12 2.97D-07. 3 vectors produced by pass 6 Test12= 1.77D-14 1.00D-09 XBig12= 1.93D-15 4.26D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 629 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 243.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 308.932 0.261 219.683 -5.053 -24.897 201.849 537.383 1.792 420.529 -8.014 -84.967 512.029 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5311.700S Fri Jan 5 21:40:10 2018 -88.29545 -18.76674 -18.76620 -18.75772 -14.06663 -14.06117 -14.04693 -10.02996 -9.98105 -9.95771 -9.94654 -9.93851 -9.93603 -9.93371 -9.92306 -9.92258 -9.91127 -9.91089 -9.90856 -9.90270 -9.90093 -9.90056 -9.89922 -9.89889 -7.88688 -5.90675 -5.90505 -5.90396 -0.97676 -0.97224 -0.92868 -0.88626 -0.88042 -0.80491 -0.77596 -0.76280 -0.72810 -0.71159 -0.70592 -0.68744 -0.66845 -0.66128 -0.63469 -0.59746 -0.59217 -0.57058 -0.54858 -0.53966 -0.53753 -0.51537 -0.51103 -0.48620 -0.47701 -0.45645 -0.45240 -0.44631 -0.42949 -0.42424 -0.41611 -0.41264 -0.40927 -0.40146 -0.39534 -0.39118 -0.38851 -0.37564 -0.37258 -0.36926 -0.36664 -0.36535 -0.36278 -0.34714 -0.33893 -0.33350 -0.33242 -0.31707 -0.31050 -0.29411 -0.29228 -0.28963 -0.26557 -0.25290 -0.25049 -0.24282 -0.24067 -0.23085 -0.22430 -0.22375 -0.21995 -0.21462 -0.20585 -0.09939 -0.08147 -0.06145 -0.05027 -0.04326 -0.03461 -0.02978 -0.01328 0.00555 0.02335 0.02841 0.06838 0.07546 0.08485 0.08916 0.09263 0.09778 0.10195 0.10514 0.11268 0.11559 0.11991 0.12742 0.13291 0.13975 0.14784 0.14962 0.15047 0.15374 0.15730 0.16108 0.16717 0.17210 0.17571 0.18240 0.19340 0.19523 0.20367 0.20538 0.22424 0.22730 0.23596 0.23873 0.24675 0.25222 0.25940 0.26607 0.27081 0.27793 0.28452 0.29028 0.29688 0.29921 0.30760 0.31243 0.31525 0.31567 0.32521 0.32865 0.33139 0.34286 0.34990 0.35148 0.35957 0.36616 0.36858 0.37354 0.37783 0.38333 0.38470 0.38976 0.39279 0.39470 0.39951 0.40431 0.40960 0.41415 0.42560 0.43182 0.43922 0.44598 0.44833 0.45212 0.46239 0.47275 0.48402 0.49516 0.49767 0.49910 0.50371 0.51268 0.52126 0.52703 0.54329 0.56217 0.56961 0.57699 0.58603 0.59574 0.60286 0.61442 0.62583 0.62672 0.63367 0.63673 0.64233 0.65477 0.66558 0.67515 0.68538 0.70312 0.71180 0.71959 0.73526 0.74193 0.76716 0.76905 0.78070 0.79318 0.80123 0.80899 0.81831 0.83031 0.83916 0.84413 0.86912 0.88118 0.90411 0.92034 0.92427 0.92984 0.93541 0.94326 0.95037 0.97316 0.98432 0.99128 1.00762 1.02574 1.03483 1.03746 1.03904 1.04633 1.06855 1.07392 1.09442 1.11572 1.12164 1.13056 1.15018 1.17928 1.19798 1.20681 1.21809 1.25699 1.28629 1.30391 1.34287 1.35889 1.36345 1.41311 1.41909 1.44852 1.49849 1.52343 1.55744 1.68705 5.06974 5.07867 5.13462 7.40601 22.26740 22.31004 22.38886 22.45933 22.52593 22.54497 22.55659 22.56513 22.59180 22.60996 22.61655 22.65143 22.66779 22.68696 22.69698 22.75981 22.78584 31.36888 31.47676 31.48037 41.43099 41.45089 41.53416 191.64801 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 43 S O O O N N 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 H H 0.966538 -0.508128 -0.542231 -0.256714 -0.508678 0.061613 -0.459684 -0.559776 -0.424717 0.519111 -0.065680 -0.229562 -0.193837 0.508964 -0.198584 -0.424612 -0.309568 -0.393181 -0.430159 -0.217662 -0.223748 -0.244919 0.227949 -0.777752 0.221732 0.208444 0.207928 0.237839 0.285063 0.279764 0.211450 0.230965 0.314259 0.225965 0.224672 0.302083 0.251371 0.220028 0.306780 0.216279 0.263501 0.261437 0.215458 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 S O O O N N N C C C C C C C C C C C C C C C C C 0.966538 -0.508128 -0.542231 -0.256714 -0.206595 0.061613 -0.152904 -0.129600 0.021050 0.519111 -0.065680 0.055501 0.085926 0.508964 0.012866 -0.193648 0.004691 -0.167216 -0.205487 0.033709 -0.003719 -0.028640 0.227949 -0.037356 0.00000 -1.64062353e+00 1.20725522e+00 1.51203908e+00 3.08932453e+02 2.60978369e-01 2.19683481e+02 -5.05324771e+00 -2.48968062e+01 2.01849184e+02 -8.1472 -5.8069 -2.4255 -0.0018 0.0009 0.0011 10.4924 14.8881 20.2536 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.8197 13.5652 20.1918 25.7827 36.7627 40.3378 56.9003 66.9814 73.9808 99.1081 102.0085 124.2824 138.1425 168.3471 181.7535 198.9959 214.5802 216.8682 245.7137 273.6534 300.0583 324.1041 340.5874 348.1354 376.4015 395.8984 403.4322 411.8491 412.4767 442.3316 457.4423 487.6912 502.1187 528.1549 546.4139 564.6984 596.4238 616.7125 618.7041 647.3823 673.2503 703.6954 720.4954 728.6784 750.8000 762.0020 811.8477 824.7250 833.5178 853.4180 858.6627 867.4960 874.6450 904.1106 930.3827 942.3965 953.6335 963.9526 972.3924 976.1102 987.7317 989.3336 990.5578 995.1849 997.2067 1020.9024 1028.5144 1039.7343 1057.9629 1068.7571 1098.5241 1122.4964 1171.4545 1184.0336 1187.9011 1191.5978 1198.2854 1214.8402 1217.5714 1260.8521 1264.6100 1298.1958 1303.7998 1327.6843 1336.0066 1373.4029 1374.3931 1382.4446 1390.3649 1407.0588 1439.1184 1447.7869 1449.0669 1468.7237 1470.4704 1476.2110 1484.7255 1500.2332 1593.0597 1595.9064 1602.4069 1603.0966 1614.2722 1627.0172 2975.0696 2982.4985 2990.9251 2996.6311 3034.4994 3073.2319 3096.8187 3101.5352 3112.1026 3112.5527 3124.9638 3126.0180 3142.5769 3158.5757 3165.6106 3173.5075 3204.0448 3262.2085 3533.6484 4.6936 4.5231 4.6056 3.3342 2.5952 1.8200 3.5304 6.8962 4.8415 6.2133 4.5010 5.4700 3.6629 7.5418 5.0399 6.6739 5.5433 6.6067 3.4412 4.0023 5.3534 5.9765 2.6198 3.8773 3.3823 3.1989 2.8246 6.9701 3.1629 4.8988 5.2428 3.9770 2.3732 2.7973 4.3987 3.0617 3.1201 6.3606 6.9174 1.2036 5.5341 1.8197 2.6680 3.3170 2.3965 2.0806 10.8744 4.4085 1.4305 1.3098 1.4703 1.6477 1.7236 1.5350 6.2929 2.0943 15.3115 1.3885 3.1315 1.3852 2.2995 2.0282 3.7208 1.8635 1.3166 2.4800 2.1921 1.6398 2.3842 1.9724 1.5871 1.3127 1.0646 1.1238 1.2353 1.2188 1.4935 3.4390 1.6904 1.5242 1.3215 1.3994 1.3495 1.3279 1.3154 3.9625 1.5635 7.4112 1.2338 4.7388 2.1417 1.0455 1.1071 1.1281 1.1270 2.1986 2.2510 2.2858 6.1642 6.7688 6.4383 6.6985 6.1148 4.8088 1.0623 1.0756 1.0731 1.0364 1.1018 1.0974 1.0995 1.0991 1.0859 1.0879 1.0901 1.0907 1.0958 1.1015 1.0952 1.0915 1.0954 1.0748 1.0765 0.0003 0.0005 0.0011 0.0013 0.0021 0.0017 0.0067 0.0182 0.0156 0.0360 0.0276 0.0498 0.0412 0.1259 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