Gaussian 09 GINC-KIMIK2068 CBGUSER 000229612 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 302.24049999999977 0 1 AuxInfo=1/0/N:18,13,12,11,9,8,21,22,7,19,20,10,16,17,14,15,6,4,5,2,3,1/E:(7,8)(10,11)(13,14)(15,16)(18,19)(20,21)/CRV:7.3,8.3,10.3,11.3,13.3,14.3,15.3,16.3,18.1,19.1,20.1,21.1/rA:43SO1O1O1O1NCCCCCCCC3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;s7;s8;s1s7;s9;s11;s12;s4s6;s5s6;s14;s15s16;s13;s16;s17;s19;s20s21;s7;s7;s8;s8;s10;s10;s9;s9;s11;s11;s12;s12;s13;s13;s18;s18;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29961.inp" -scrdir="/scratch/" chk=000229612.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 000229612 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 15 16 16 17 18 18 18 19 19 20 20 21 21 22 2 3 6 10 14 15 14 15 8 10 23 24 9 25 26 11 29 30 27 28 12 31 32 13 33 34 18 35 36 16 17 17 19 20 37 38 39 21 40 22 41 22 42 43 1.4368 1.4368 1.7767 1.7439 1.1956 1.2057 1.461 1.4395 1.536 1.5311 1.1116 1.1116 1.5345 1.1075 1.1075 1.5346 1.1076 1.1076 1.115 1.115 1.5345 1.1072 1.1072 1.5352 1.1071 1.1071 1.527 1.1076 1.1076 1.5013 1.4978 1.421 1.3784 1.379 1.096 1.0957 1.096 1.4153 1.0913 1.4149 1.0908 1.3907 1.0918 1.0916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A74 A75 A76 A77 A78 A79 A80 A81 2 2 2 3 3 6 1 1 14 8 8 8 10 10 23 7 7 7 9 9 25 8 8 8 11 11 29 1 1 1 7 7 27 9 9 9 12 12 31 11 11 11 13 13 33 12 12 12 18 18 35 4 4 6 5 5 6 14 14 17 15 15 16 13 13 13 37 37 38 16 16 21 17 17 22 19 19 22 20 20 21 1 1 1 1 1 1 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 3 6 10 6 10 10 14 15 15 10 23 24 23 24 24 9 25 26 25 26 26 11 29 30 29 30 30 7 27 28 27 28 28 12 31 32 31 32 32 13 33 34 33 34 34 18 35 36 35 36 36 6 16 16 6 17 17 17 19 19 16 20 20 37 38 39 38 39 39 21 40 40 22 41 41 22 42 42 21 43 43 121.2522 105.2167 109.9875 105.2199 109.9838 103.4748 122.0256 127.4603 110.514 111.1978 109.3655 109.3643 110.2068 110.2092 106.3745 111.1505 109.9992 109.9996 109.8951 109.8947 105.7629 111.3449 109.985 109.9858 109.8122 109.8113 105.7504 109.9715 112.5195 112.5175 109.7685 109.769 102.0379 111.3704 109.9118 109.9107 109.842 109.8423 105.814 111.4781 109.991 109.9905 109.7679 109.7679 105.683 111.6869 109.873 109.873 109.6976 109.6972 105.8457 123.3122 131.126 105.5618 123.1502 130.3634 106.4864 108.8654 129.8566 121.278 108.5723 130.1127 121.3149 111.6265 111.1931 111.626 107.4071 107.3487 107.4075 117.5902 121.4972 120.9125 117.5779 121.5105 120.9116 121.1327 118.8811 119.9862 121.1063 118.9157 119.9781 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 2 2 3 3 10 10 2 2 2 3 3 3 6 6 6 1 1 15 15 1 1 14 14 10 10 10 23 23 23 24 24 24 8 8 8 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 8 8 8 29 29 29 30 30 30 9 9 9 31 31 31 32 32 32 11 11 11 33 33 33 34 34 34 12 12 12 35 35 35 36 36 36 4 4 6 6 5 5 6 6 14 14 19 19 14 14 17 17 15 15 16 16 16 16 40 40 17 17 41 41 19 19 42 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 14 15 14 15 14 15 7 27 28 7 27 28 7 27 28 4 16 4 16 5 17 5 17 9 25 26 9 25 26 9 25 26 1 27 28 1 27 28 1 27 28 11 29 30 11 29 30 11 29 30 12 31 32 12 31 32 12 31 32 13 33 34 13 33 34 13 33 34 18 35 36 18 35 36 18 35 36 37 38 39 37 38 39 37 38 39 17 19 17 19 16 20 16 20 15 20 15 20 21 40 21 40 22 41 22 41 22 42 22 42 21 43 21 43 20 43 20 43 64.5737 -115.4236 -64.5653 115.4373 -179.9944 0.0083 -68.0097 54.6903 169.2911 68.0197 -169.2804 -54.6795 -179.9939 -57.294 57.3069 0.0032 -179.9977 -179.9991 0.0 -0.0008 179.9983 -179.9984 0.0007 -179.9904 58.0649 -58.0459 -58.052 -179.9967 63.8925 58.069 -63.8757 -179.9866 -179.9786 55.7141 -55.6733 58.5732 -65.7341 -177.1216 -58.5301 177.1625 65.7751 -179.9871 58.0522 -58.0271 -57.9818 -179.9425 63.9782 58.0075 -63.9532 179.9675 -179.9828 -58.0177 58.0524 -57.9221 64.043 -179.8869 57.9562 179.9213 -64.0087 -179.99 -57.9917 58.0121 58.0045 -179.9972 -63.9934 -57.9856 64.0127 -179.9835 179.9963 -58.0355 58.0286 57.8692 179.8374 -64.0984 -57.8773 64.0909 -179.8449 60.0529 179.9789 -60.095 -62.0162 57.9098 177.8358 -177.8783 -57.9523 61.9738 179.9982 -0.0026 -0.0008 179.9984 179.9978 -0.0013 -0.0012 179.9997 0.0013 -179.9995 -179.9981 0.0011 -179.9991 0.0012 0.0001 -179.9997 179.9976 -0.003 -0.0014 179.998 -0.0009 179.9987 179.9988 -0.0016 0.0005 -179.9993 -179.9989 0.0013 0.0006 -179.9996 -179.999 0.0008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 253 258 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= 15931 NPrTT= 79925 LenC2= 11871 LenP2D= 36232. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 6.56D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 253 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00203 0.00290 0.00300 0.00308 0.00309 0.00310 0.00342 0.00408 0.00610 0.00763 0.00971 0.01211 0.01607 0.01731 0.01989 0.02047 0.02062 0.02125 0.02191 0.02215 0.03424 0.03433 0.03472 0.03485 0.03551 0.03792 0.03805 0.03892 0.04383 0.04429 0.04773 0.04782 0.04793 0.04807 0.04828 0.04925 0.05487 0.05556 0.06917 0.07893 0.08190 0.08333 0.08391 0.08399 0.08410 0.08689 0.09099 0.11473 0.11767 0.12002 0.12129 0.12208 0.12246 0.12253 0.12262 0.12570 0.15779 0.15994 0.16000 0.16000 0.16001 0.16008 0.16087 0.17641 0.21615 0.21869 0.21892 0.21905 0.21909 0.21953 0.22000 0.22537 0.22999 0.23430 0.24459 0.24579 0.25001 0.25006 0.25815 0.27702 0.28777 0.28956 0.29002 0.29012 0.29095 0.29633 0.30888 0.30982 0.31633 0.31873 0.32105 0.32433 0.32437 0.32849 0.32854 0.32857 0.32859 0.32867 0.32874 0.32899 0.32907 0.32914 0.32944 0.33506 0.34130 0.34188 0.34501 0.34617 0.34650 0.34698 0.34870 0.36221 0.39282 0.40859 0.41788 0.42981 0.45900 0.47725 0.48586 0.57831 0.95990 1.02087 1.05692 RFO step: Lambda=-6.22692216D-08. 1 2 3 0.00154134 0.00000295 0.00000000 0.00000095 0.00000009 0.00000009 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 A74 A75 A76 A77 A78 A79 A80 A81 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 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 3.05235 3.05247 3.71338 3.69533 2.35797 2.37394 2.72811 2.70315 2.93557 2.88384 2.09084 2.09054 2.92198 2.09553 2.09535 2.92030 2.09650 2.09644 2.07942 2.07851 2.92040 2.09777 2.09790 2.92140 2.09785 2.09787 2.91753 2.09620 2.09627 2.83587 2.83580 2.67381 2.65153 2.65226 2.09096 2.08910 2.09087 2.68181 2.06789 2.68150 2.06791 2.68088 2.06958 2.06958 2.10597 1.87272 1.89796 1.87112 1.90174 1.78775 2.08088 2.24118 1.96098 1.91179 1.91065 1.91232 1.92550 1.92280 1.88050 1.95300 1.91436 1.91301 1.90897 1.91001 1.86226 1.96799 1.90939 1.90831 1.90871 1.90877 1.85740 1.88776 1.79661 1.80222 2.00917 2.01074 1.93125 1.97477 1.90838 1.90832 1.90679 1.90639 1.85538 1.97544 1.90912 1.90972 1.90566 1.90566 1.85433 1.97117 1.90532 1.90499 1.91205 1.91205 1.85461 2.19832 2.25589 1.82897 2.21304 2.23711 1.83304 1.89910 2.26349 2.12059 1.90267 2.25844 2.12208 1.93744 1.94618 1.93735 1.88118 1.87775 1.88113 2.04924 2.10859 2.12536 2.04847 2.11001 2.12471 2.11309 2.08765 2.08244 2.11291 2.08745 2.08283 1.12002 -2.04121 -1.16579 1.95616 3.11690 -0.04432 -1.18841 0.94537 2.95616 1.13844 -3.01097 -1.00018 3.11644 -1.03297 0.97783 -0.00860 3.13089 -3.13355 0.00594 0.01310 -3.12867 3.13617 -0.00560 3.12033 0.99850 -1.04065 -1.04946 3.11190 1.07275 1.00923 -1.11260 3.13143 3.12355 1.12588 -1.15407 1.01916 -0.97850 3.02472 -1.05489 -3.05256 0.95067 3.13273 1.00467 -1.02309 -1.02552 3.12959 1.10184 1.00880 -1.11927 3.13616 3.13141 -1.02228 1.00249 -1.02332 1.10617 3.13094 1.00431 3.13379 -1.12462 3.13813 -1.01603 1.00867 1.00776 3.13678 -1.12170 -1.01504 1.11398 3.13869 3.13766 -1.01395 1.00633 1.00670 3.13828 -1.12463 -1.01380 1.11777 3.13805 1.04215 3.14000 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0.00006 0.00012 0.00012 0.00011 0.00011 0.00011 0.00010 0.00012 0.00012 0.00011 0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00002 0.00001 0.00002 -0.00072 -0.00058 -0.00038 -0.00025 0.00044 0.00043 0.00020 0.00019 0.00012 0.00013 -0.00001 0.00000 -0.00013 -0.00008 0.00002 0.00007 -0.00002 0.00003 -0.00003 0.00001 -0.00001 0.00002 -0.00006 -0.00003 0.00004 0.00002 -0.00001 -0.00003 -0.00002 0.00001 -0.00005 -0.00003 -0.00015 -0.00016 -0.00034 -0.00002 0.00006 0.00011 0.00001 -0.00009 -0.00008 0.00007 0.00001 0.00002 0.00004 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00005 -0.00002 0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00002 -0.00015 -0.00011 0.00000 0.00004 0.00004 -0.00005 -0.00003 -0.00005 -0.00013 -0.00001 -0.00013 -0.00002 0.00005 -0.00001 -0.00001 -0.00010 -0.00004 -0.00003 -0.00001 0.00029 -0.00012 0.00005 0.00011 -0.00017 0.00003 0.00002 -0.00008 0.00009 -0.00003 -0.00002 0.00006 -0.00005 0.00006 -0.00001 -0.00005 -0.00002 -0.00003 -0.00001 0.00000 0.00003 0.00004 -0.00002 -0.00011 -0.00024 0.00021 -0.00007 0.00001 0.00019 -0.00002 0.00002 0.00002 0.00000 0.00001 -0.00003 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00003 -0.00002 -0.00001 0.00000 -0.00018 0.00005 0.00013 -0.00001 -0.00012 0.00013 -0.00005 0.00003 0.00002 -0.00004 0.00005 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00004 -0.00011 0.00015 -0.00004 -0.00011 0.00014 0.00003 0.00013 -0.00015 0.00004 0.00011 -0.00015 -0.00163 -0.00265 -0.00147 -0.00249 -0.00173 -0.00276 -0.00181 -0.00208 -0.00188 -0.00174 -0.00201 -0.00181 -0.00170 -0.00196 -0.00177 -0.00007 -0.00009 0.00079 0.00077 0.00020 0.00028 -0.00076 -0.00068 0.00036 0.00036 0.00037 0.00049 0.00050 0.00051 0.00043 0.00043 0.00044 0.00084 0.00126 0.00103 0.00075 0.00117 0.00094 0.00074 0.00116 0.00093 0.00033 0.00033 0.00036 0.00031 0.00030 0.00033 0.00025 0.00025 0.00028 0.00018 0.00018 0.00017 0.00017 0.00017 0.00016 0.00018 0.00018 0.00017 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00003 0.00002 0.00009 0.00007 0.00009 0.00007 0.00005 0.00007 0.00010 0.00007 0.00010 0.00002 0.00001 0.00002 0.00002 0.00002 0.00002 0.00003 0.00003 0.00003 -0.00057 -0.00040 -0.00054 -0.00038 0.00039 0.00037 0.00031 0.00029 0.00015 0.00017 0.00000 0.00002 -0.00017 -0.00012 0.00001 0.00007 -0.00002 0.00002 -0.00004 0.00000 -0.00002 0.00002 -0.00007 -0.00004 0.00004 0.00002 -0.00001 -0.00002 -0.00001 0.00001 -0.00004 -0.00002 3.05220 3.05231 3.71304 3.69530 2.35803 2.37405 2.72812 2.70306 2.93549 2.88391 2.09085 2.09056 2.92202 2.09551 2.09535 2.92029 2.09648 2.09642 2.07947 2.07849 2.92040 2.09775 2.09788 2.92139 2.09782 2.09785 2.91753 2.09619 2.09625 2.83572 2.83569 2.67382 2.65157 2.65230 2.09091 2.08907 2.09082 2.68168 2.06788 2.68137 2.06789 2.68093 2.06958 2.06958 2.10587 1.87268 1.89792 1.87111 1.90203 1.78763 2.08092 2.24130 1.96081 1.91182 1.91067 1.91224 1.92559 1.92277 1.88048 1.95306 1.91432 1.91307 1.90896 1.90996 1.86224 1.96795 1.90939 1.90830 1.90874 1.90881 1.85738 1.88765 1.79636 1.80243 2.00910 2.01075 1.93144 1.97475 1.90840 1.90834 1.90679 1.90640 1.85536 1.97543 1.90914 1.90973 1.90566 1.90566 1.85431 1.97115 1.90534 1.90501 1.91203 1.91204 1.85461 2.19814 2.25594 1.82909 2.21303 2.23698 1.83317 1.89905 2.26352 2.12061 1.90263 2.25849 2.12207 1.93744 1.94620 1.93736 1.88117 1.87775 1.88112 2.04920 2.10848 2.12551 2.04843 2.10990 2.12486 2.11312 2.08778 2.08229 2.11295 2.08756 2.08268 1.11840 -2.04385 -1.16726 1.95368 3.11517 -0.04708 -1.19022 0.94330 2.95428 1.13669 -3.01297 -1.00199 3.11474 -1.03493 0.97606 -0.00867 3.13080 -3.13276 0.00670 0.01330 -3.12839 3.13540 -0.00628 3.12069 0.99886 -1.04028 -1.04897 3.11239 1.07325 1.00965 -1.11217 3.13188 3.12439 1.12715 -1.15304 1.01991 -0.97734 3.02566 -1.05415 -3.05139 0.95161 3.13307 1.00499 -1.02273 -1.02522 3.12990 1.10218 1.00905 -1.11902 3.13644 3.13160 -1.02210 1.00266 -1.02315 1.10634 3.13110 1.00449 3.13397 -1.12445 3.13814 -1.01602 1.00868 1.00776 3.13678 -1.12170 -1.01502 1.11401 3.13871 3.13775 -1.01389 1.00642 1.00678 3.13833 -1.12455 -1.01371 1.11784 3.13815 1.04216 3.14001 -1.04546 -1.08562 1.01222 3.10994 -3.11364 -1.01579 1.08193 3.13499 -0.00404 -0.00438 3.13978 -3.13843 0.00134 0.00326 -3.14016 0.00073 -3.13921 3.14000 0.00006 3.13874 -0.00224 0.00000 -3.14098 -3.13956 0.00140 0.00001 3.14097 -0.00013 -3.14132 3.14084 -0.00035 -0.00014 3.14106 -3.14110 0.00010 0.00020 -3.14100 3.14139 0.00019 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000010 0.009661 0.001541 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.745359e-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 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 15 16 16 17 18 18 18 19 19 20 20 21 21 22 2 3 6 10 14 15 14 15 8 10 23 24 9 25 26 11 29 30 27 28 12 31 32 13 33 34 18 35 36 16 17 17 19 20 37 38 39 21 40 22 41 22 42 43 1.6152 1.6153 1.965 1.9555 1.2478 1.2562 1.4437 1.4304 1.5534 1.5261 1.1064 1.1063 1.5462 1.1089 1.1088 1.5454 1.1094 1.1094 1.1004 1.0999 1.5454 1.1101 1.1102 1.5459 1.1101 1.1101 1.5439 1.1093 1.1093 1.5007 1.5006 1.4149 1.4031 1.4035 1.1065 1.1055 1.1064 1.4192 1.0943 1.419 1.0943 1.4187 1.0952 1.0952 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A74 A75 A76 A77 A78 A79 A80 A81 2 2 2 3 3 6 1 1 14 8 8 8 10 10 23 7 7 7 9 9 25 8 8 8 11 11 29 1 1 1 7 7 27 9 9 9 12 12 31 11 11 11 13 13 33 12 12 12 18 18 35 4 4 6 5 5 6 14 14 17 15 15 16 13 13 13 37 37 38 16 16 21 17 17 22 19 19 22 20 20 21 1 1 1 1 1 1 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 3 6 10 6 10 10 14 15 15 10 23 24 23 24 24 9 25 26 25 26 26 11 29 30 29 30 30 7 27 28 27 28 28 12 31 32 31 32 32 13 33 34 33 34 34 18 35 36 35 36 36 6 16 16 6 17 17 17 19 19 16 20 20 37 38 39 38 39 39 21 40 40 22 41 41 22 42 42 21 43 43 120.6632 107.2989 108.7449 107.2071 108.9617 102.4307 119.2255 128.4104 112.3559 109.5376 109.4724 109.5677 110.3232 110.1682 107.7449 111.8986 109.685 109.6075 109.3758 109.4354 106.6997 112.7572 109.4001 109.338 109.361 109.3643 106.4211 108.1609 102.9381 103.2597 115.1168 115.207 110.6525 113.1459 109.342 109.339 109.2512 109.2279 106.3056 113.1842 109.3844 109.4187 109.186 109.1862 106.2454 112.9396 109.1668 109.1477 109.5524 109.5522 106.2614 125.9546 129.2533 104.792 126.7976 128.1768 105.0256 108.8106 129.6882 121.5011 109.0148 129.399 121.5861 111.0073 111.508 111.0017 107.7839 107.5871 107.7809 117.4126 120.8132 121.7742 117.3685 120.8944 121.7371 121.0711 119.6137 119.3152 121.0607 119.6021 119.3372 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 2 2 3 3 10 10 2 2 2 3 3 3 6 6 6 1 1 15 15 1 1 14 14 10 10 10 23 23 23 24 24 24 8 8 8 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 8 8 8 29 29 29 30 30 30 9 9 9 31 31 31 32 32 32 11 11 11 33 33 33 34 34 34 12 12 12 35 35 35 36 36 36 4 4 6 6 5 5 6 6 14 14 19 19 14 14 17 17 15 15 16 16 16 16 40 40 17 17 41 41 19 19 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 14 15 14 15 14 15 7 27 28 7 27 28 7 27 28 4 16 4 16 5 17 5 17 9 25 26 9 25 26 9 25 26 1 27 28 1 27 28 1 27 28 11 29 30 11 29 30 11 29 30 12 31 32 12 31 32 12 31 32 13 33 34 13 33 34 13 33 34 18 35 36 18 35 36 18 35 36 37 38 39 37 38 39 37 38 39 17 19 17 19 16 20 16 20 15 20 15 20 21 40 21 40 22 41 22 41 22 42 22 42 21 43 21 43 20 43 20 64.1725 -116.9525 -66.795 112.0799 178.5854 -2.5396 -68.0908 54.1659 169.3757 65.2277 -172.5156 -57.3058 178.5588 -59.1846 56.0253 -0.4926 179.3869 -179.5394 0.3401 0.7507 -179.2593 179.6891 -0.3209 178.7817 57.2101 -59.6249 -60.1297 178.2987 61.4638 57.8244 -63.7472 179.4179 178.9661 64.5084 -66.1234 58.3935 -56.0642 173.3039 -60.441 -174.8986 54.4695 179.4923 57.5631 -58.6185 -58.7582 179.3125 63.1309 57.7998 -64.1294 179.689 179.4168 -58.5726 57.4382 -58.6319 63.3787 179.3895 57.5425 179.5531 -64.4361 179.8017 -58.2145 57.7928 57.7403 179.7241 -64.2686 -58.1575 63.8262 179.8335 179.7745 -58.0953 57.6582 57.6798 179.81 -64.4364 -58.0867 64.0435 179.7971 59.7107 179.9086 -59.9011 -62.2028 57.9951 178.1854 -178.4004 -58.2025 61.9879 179.6541 -0.2084 -0.22 179.9176 -179.8414 0.0554 0.1688 -179.9344 0.0332 -179.8731 179.9091 0.0027 179.8463 -0.1215 -0.0009 -179.9688 -179.8827 0.0791 0.0027 179.9645 -0.0064 -179.9851 179.9612 -0.0176 -0.01 179.9686 -179.9714 0.0071 0.0121 -179.9665 179.991 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 302.24049999999977 AuxInfo=1/0/N:18,13,12,11,9,8,21,22,7,19,20,10,16,17,14,15,6,4,5,2,3,1/E:(7,8)(10,11)(13,14)(15,16)(18,19)(20,21)/CRV:7.3,8.3,10.3,11.3,13.3,14.3,15.3,16.3,18.1,19.1,20.1,21.1/rA:43SO1O1O1O1NCCCCCCCC3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;s7;s8;s1s7;s9;s11;s12;s4s6;s5s6;s14;s15s16;s13;s16;s17;s19;s20s21;s7;s7;s8;s8;s10;s10;s9;s9;s11;s11;s12;s12;s13;s13;s18;s18;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.436807 0.000000 1.436805 2.504173 0.000000 3.101607 3.234881 3.234762 0.000000 3.204627 4.092275 4.092469 4.609501 0.000000 1.776726 2.561492 2.561545 2.341533 2.328973 0.000000 2.685006 3.169409 3.169440 5.782283 4.199697 4.149167 0.000000 4.077399 4.575756 4.575457 7.166596 4.694071 5.293073 1.535983 0.000000 5.215714 5.529034 5.528942 8.306623 6.220491 6.634266 2.532773 1.534532 0.000000 1.743912 2.611243 2.611184 4.713400 2.721740 2.764411 1.531053 2.530620 3.893409 0.000000 6.561427 6.920220 6.919819 9.662557 7.039690 7.827128 3.898546 2.534600 1.534633 5.065214 0.000000 7.749843 7.996950 7.996844 10.836821 8.523087 9.148199 5.067705 3.899279 2.534934 6.390467 1.534469 0.000000 9.075757 9.366392 9.365994 12.176771 9.485797 10.363933 6.396500 5.071667 3.901291 7.602276 2.537066 1.535247 0.000000 2.836298 3.249424 3.249418 1.195587 3.531385 1.461045 5.451690 6.693775 7.974544 4.166641 9.226548 10.504576 11.762537 0.000000 2.887920 3.710141 3.710285 3.519324 1.205705 1.439510 4.637098 5.439762 6.918382 3.108250 7.900379 9.333593 10.399258 2.383466 0.000000 4.073286 4.549524 4.549592 2.458571 3.548647 2.359146 6.498303 7.561202 8.955590 5.063094 10.080294 11.448684 12.608173 1.501326 2.370304 0.000000 4.095982 4.755909 4.756034 3.547934 2.456896 2.353594 6.110289 6.935946 8.416075 4.588390 9.384880 10.827108 11.872516 2.377544 1.497817 1.420961 0.000000 10.283602 10.496586 10.496390 13.368235 10.926298 11.669774 7.601771 6.393984 5.068999 8.907427 3.897127 2.534069 1.527043 13.035347 11.796892 13.955109 13.282004 0.000000 5.375093 5.740481 5.740549 3.174999 4.817901 3.713416 7.861785 8.939638 10.330035 6.438935 11.458260 12.826308 13.985232 2.608954 3.685179 1.378445 2.439904 15.333523 0.000000 5.409912 6.067361 6.067510 4.819021 3.170075 3.706757 7.210195 7.856116 9.375125 5.680055 10.203598 11.692471 12.626414 3.692504 2.608965 2.440835 1.379008 14.082114 2.853364 0.000000 6.442194 6.878164 6.878277 4.556287 5.208719 4.689322 8.755522 9.680634 11.138104 7.264386 12.149105 13.578370 14.642865 3.843072 4.248887 2.389590 2.771953 16.045758 1.415263 2.443150 0.000000 6.456474 7.013665 7.013809 5.212117 4.551550 4.686874 8.477851 9.211207 10.718573 6.949110 11.591200 13.069973 14.028223 4.254186 3.840927 2.772865 2.389602 15.476655 2.443786 1.414899 1.390667 0.000000 2.880093 2.824149 3.526243 5.833376 4.794119 4.458160 1.111569 2.174194 2.757291 2.180686 4.184788 5.178348 6.570589 5.642337 5.106199 6.785362 6.527814 7.673080 8.116483 7.680850 9.083175 8.896700 0.000000 2.879750 3.525592 2.823883 5.832950 4.794503 4.458059 1.111571 2.174180 2.757411 2.180718 4.184724 5.178513 6.570560 5.642108 5.106376 6.785306 6.527951 7.673179 8.116408 7.681099 9.083228 8.896890 1.779841 0.000000 4.384502 5.165244 4.717239 7.383719 4.512513 5.391217 2.179300 1.107490 2.176691 2.764403 2.765868 4.193664 5.191258 6.814097 5.359136 7.557167 6.823394 6.576860 8.923480 7.644778 9.573687 9.018379 3.095024 2.536781 0.000000 4.384661 4.718011 5.165072 7.383977 4.511883 5.391170 2.179303 1.107490 2.176686 2.764256 2.766065 4.193611 5.191407 6.814172 5.358780 7.557065 6.823075 6.576887 8.923396 7.644315 9.573459 9.017988 2.536915 3.095018 1.766200 0.000000 2.402928 2.891910 3.564217 5.066609 2.380245 2.967353 2.177674 2.743734 4.176265 1.115045 5.164535 6.558279 7.661868 4.380638 2.967358 5.072289 4.421109 9.022016 6.432181 5.381690 7.130656 6.693198 2.558010 3.103195 3.059539 2.509394 0.000000 2.402905 3.564262 2.891735 5.066537 2.380687 2.967437 2.177683 2.743422 4.176164 1.115049 5.164176 6.558176 7.661537 4.380657 2.967619 5.072394 4.421316 9.021846 6.432279 5.381942 7.130814 6.693418 3.103167 2.558335 2.509227 3.058786 1.733573 0.000000 5.313764 5.334717 5.734414 8.335726 6.633094 6.826523 2.764969 2.177918 1.107591 4.188804 2.175793 2.764620 4.193713 8.100015 7.236770 9.160188 8.718991 5.187687 10.518994 9.737180 11.391643 11.047734 2.523995 3.084726 3.095127 2.541626 4.385601 4.721858 0.000000 5.313426 5.733818 5.334338 8.335276 6.633509 6.826416 2.764780 2.177927 1.107590 4.188785 2.175781 2.764877 4.193772 8.099780 7.236965 9.160147 8.719171 5.187844 10.518937 9.737514 11.391745 11.048009 3.084210 2.523920 2.541810 3.095129 4.721942 4.385826 1.766215 0.000000 6.757088 7.015541 7.323399 9.825333 6.920064 7.894289 4.194244 2.766321 2.176771 5.186338 1.107193 2.175733 2.767983 9.314756 7.845362 10.077715 9.302310 4.189797 11.446123 10.041981 12.064426 11.438808 4.384556 4.729293 3.089432 2.535161 5.044469 5.338819 2.539850 3.093523 0.000000 6.757013 7.323767 7.014668 9.825146 6.920864 7.894471 4.194273 2.766582 2.176759 5.186587 1.107195 2.175739 2.767838 9.314803 7.845898 10.077988 9.302844 4.189665 11.446382 10.042714 12.064879 11.439472 4.729378 4.384216 2.535229 3.090178 5.339800 5.044371 3.093524 2.539591 1.766324 0.000000 7.816484 8.140193 7.864222 10.859205 8.829724 9.289033 5.188332 4.195438 2.767698 6.575309 2.177540 1.107058 2.175364 10.600432 9.572737 11.609893 11.064920 2.765290 12.979392 11.985583 13.787684 13.342020 5.360076 5.058966 4.395569 4.736645 6.919160 6.694532 3.088809 2.535050 3.093921 2.540845 0.000000 7.816708 7.864492 8.140706 10.859541 8.829151 9.289003 5.188461 4.195357 2.767852 6.575229 2.177535 1.107058 2.175364 10.600530 9.572379 11.609766 11.064550 2.765353 12.979276 11.985020 13.787375 13.341510 5.058928 5.360673 4.736620 4.395127 6.694191 6.918975 2.534937 3.089482 2.540703 3.093922 1.764579 0.000000 9.218987 9.437755 9.668816 12.307099 9.398114 10.415521 6.581713 5.192200 4.196489 7.684310 2.769095 2.177134 1.107620 11.832618 10.358282 12.606864 11.808098 2.167686 13.976036 12.496892 14.573414 13.903286 6.700336 6.930960 5.371520 5.072917 7.582203 7.781155 4.394371 4.736216 2.537757 3.092079 3.093141 2.539435 0.000000 9.218744 9.669016 9.436791 12.306749 9.398568 10.415482 6.581561 5.192203 4.196348 7.684314 2.769040 2.177134 1.107621 11.832468 10.358533 12.606909 11.808364 2.167682 13.976071 12.497343 14.573627 13.903688 6.930844 6.699927 5.072768 5.371899 7.781782 7.581884 4.736039 4.394108 3.092227 2.537538 2.539486 3.093143 1.767373 0.000000 10.380382 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12.210037 7.842502 6.719001 5.313534 9.176640 4.283460 2.842137 2.198343 13.506071 12.417197 14.502326 13.912594 1.106489 15.900010 14.786762 16.680407 16.168715 7.777665 7.954990 7.067967 6.846003 9.393367 9.552302 5.203499 5.487638 4.473822 4.812986 3.160586 2.616527 2.548907 3.108501 0.000000 11.485254 11.741064 11.715365 14.697891 12.049302 12.920851 8.654641 7.351124 6.094961 9.866051 4.778308 3.539025 2.203916 14.279812 12.960543 15.160095 14.439597 1.105505 16.562813 15.193878 17.234214 16.602048 8.782537 8.768521 7.455704 7.454676 10.072913 10.073764 6.267122 6.260878 4.934262 4.935701 3.817121 3.818670 2.528899 2.530219 1.787085 0.000000 10.632451 10.939686 10.657986 13.814157 11.570921 12.193958 7.843395 6.714612 5.314797 9.167324 4.282005 2.843516 2.198234 13.497431 12.378832 14.477904 13.871754 1.106439 15.875704 14.731122 16.641878 16.115674 7.986796 7.758983 6.831240 7.066103 9.548657 9.366677 5.504467 5.195388 4.812099 4.467796 2.614637 3.167931 3.108341 2.547406 1.785597 1.787011 0.000000 5.872936 6.191025 6.213199 3.044547 5.768117 4.249693 8.606375 9.818968 11.155926 7.303902 12.392870 13.724894 14.972907 2.929909 4.548859 2.176976 3.451427 16.293694 1.094280 3.977428 2.201573 3.470194 8.758120 8.759681 9.856146 9.872750 7.240718 7.230095 11.279124 11.269836 12.438552 12.420847 13.818648 13.832250 15.007901 14.991619 16.424079 17.169847 16.410653 0.000000 5.991687 6.858437 6.811202 5.763476 3.017407 4.236990 7.491263 7.969477 9.513364 5.981504 10.239375 11.767195 12.629176 4.546885 2.926198 3.453009 2.178193 14.131106 3.977443 1.094290 3.469741 2.201046 8.033574 7.968453 7.638025 7.737645 5.583758 5.495163 9.963790 9.885080 10.067264 9.975121 12.067626 12.143965 12.489389 12.410009 14.480091 14.776608 14.411855 5.071619 0.000000 7.625977 8.110341 8.106162 5.341146 6.338127 5.725473 10.096404 11.072357 12.534052 8.640138 13.589585 15.029609 16.129386 4.787580 5.371769 3.409227 3.891357 17.546687 2.179322 3.454108 1.095177 2.175643 10.387494 10.362939 10.948414 10.995702 8.416778 8.379677 12.781158 12.743131 13.532013 13.484541 15.204044 15.244818 16.078943 16.035866 17.769075 18.329306 17.731013 2.536646 4.366316 0.000000 7.670949 8.369748 8.338482 6.347482 5.319581 5.720636 9.649503 10.316419 11.849730 8.125063 12.677755 14.190236 15.111805 5.372003 4.784932 3.892515 3.408971 16.599751 3.454506 2.179049 2.175883 1.095177 10.095417 10.043960 10.039833 10.120715 7.771723 7.705089 12.232084 12.165003 12.525612 12.446528 14.452843 14.520701 14.983417 14.912645 16.917897 17.274037 16.855585 4.367038 2.535691 2.491456 0.000000 0.6876663 0.0717706 0.0662843 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= 244 244 244 244 244 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 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= 15931 NPrTT= 79925 LenC2= 11603 LenP2D= 35257. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 7.01D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 242 242 242 242 242 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1373.60915485729 -1373.14889275327 0.460262104024 -1374.18365992558 -1.034767172306 -1374.30284203201 -0.119182106434 -1374.40445127056 -0.101609238549 -1374.45201896478 -0.047567694221 -1374.45487063863 -0.002851673852 -1374.45514251835 -0.000271879714 -1374.45517397248 -0.000031454136 -1374.45517615385 -0.000002181366 -1374.45492373930 0.000252414548 -1374.45492535001 -0.000001610712 -1374.45492375807 0.000001591941 -1374.45492603478 -0.000002276708 -1374.45492609847 -0.000000063692 -1374.45492610079 -0.000000002316 -1374.45492610094 -0.000000000150 -1374.45492610099 -0.000000000051 -1374.45492610099 0.000000000000 -1374.45492610 19 1.370766784271e+03 -7.003527335282e+03 2.367728662320e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 240576 IEndB= 240576 NGot= 402653184 MDV= 402502419 LenX= 402502419 LenY= 402429078 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. -5.78328185e-01 2.10349433e+00 -1.03535544e+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 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.025873502 0.115622911 -0.057075998 0.008056760 -0.164262250 -0.108669280 0.014150400 -0.012523437 0.196259121 -0.014278633 -0.070389302 0.035312984 0.045358956 0.054701076 -0.028142460 -0.050103649 0.030304143 -0.014076162 0.003366220 -0.011191729 0.005505673 -0.003825507 -0.000857629 0.000493136 -0.001865133 0.003008530 -0.001449039 0.049727878 0.060534737 -0.031118708 0.000734416 -0.004682951 0.002303980 -0.000180589 0.004901081 -0.002424334 0.001013196 -0.000114355 0.000010746 0.015120982 0.059936637 -0.030150992 -0.042057250 -0.043265834 0.022404569 0.022524260 0.003659725 -0.002309819 0.009531940 -0.019225805 0.009374055 0.005242129 0.002778253 -0.001468322 -0.015339229 -0.005441475 0.003022687 -0.003911290 0.013881887 -0.006838338 -0.011806669 -0.011782735 0.006114881 0.003452901 0.015436550 -0.007746069 -0.000405725 0.002212139 0.000699841 -0.000452975 0.000859099 -0.002169696 0.000328846 0.000702570 0.001745042 0.000299862 -0.001006772 -0.001613940 -0.004906370 -0.010589852 0.007786997 -0.005054597 -0.012473163 0.003903041 -0.000163353 -0.000431978 -0.001620455 -0.000151591 0.001065165 0.001321804 0.000021687 -0.000903965 -0.001766841 0.000049983 0.000884757 0.001761902 0.000050993 0.000983877 0.001911999 0.000019302 -0.000950694 -0.001911797 -0.000859480 -0.000713832 -0.000994737 -0.000862413 0.000383388 0.001173851 0.000133475 -0.005911326 -0.003406733 0.005459748 0.003903448 -0.002045253 0.000311164 -0.000826243 0.006730896 -0.000302286 -0.002048760 0.001023707 0.001739032 0.001766925 -0.000916571 -0.002336784 0.000606744 -0.000256867 -0.001957105 0.001460441 -0.000688502 0.196259121 0.031745956 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1374.54360172700 -1374.54361336416 -0.000011637169 -1374.54361148388 0.000001880286 -1374.54361350498 -0.000002021103 -1374.54361355445 -0.000000049466 -1374.54361357692 -0.000000022472 -1374.54361357813 -0.000000001214 -1374.54361357855 -0.000000000417 -1374.54361357859 -0.000000000043 -1374.54361357866 -0.000000000067 -1374.54361358 10 1.368685704625e+03 -6.872358360876e+03 2.303876356731e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 240576 IEndB= 240576 NGot= 402653184 MDV= 402502419 LenX= 402502419 LenY= 402429078 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 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 -88.314288 -18.786127 -18.785153 -18.785033 -18.781359 -14.068715 -10.046494 -10.040119 -9.969502 -9.953689 -9.952261 -9.947414 -9.946244 -9.945465 -9.945124 -9.926472 -9.914545 -9.901671 -9.895453 -9.891520 -9.891143 -9.881598 -7.904766 -5.924557 -5.923803 -5.921326 -1.002262 -0.987471 -0.983399 -0.899996 -0.885326 -0.813440 -0.764803 -0.733283 -0.725767 -0.719169 -0.700793 -0.666080 -0.633251 -0.628757 -0.601887 -0.578724 -0.567216 -0.552010 -0.534647 -0.527948 -0.516079 -0.481615 -0.474880 -0.462145 -0.446839 -0.438381 -0.438086 -0.428851 -0.426673 -0.421545 -0.410919 -0.404979 -0.396394 -0.394999 -0.388080 -0.383766 -0.369967 -0.365169 -0.363318 -0.356209 -0.353002 -0.343652 -0.338961 -0.332879 -0.330764 -0.308151 -0.304876 -0.291697 -0.289611 -0.286409 -0.278151 -0.276127 -0.274314 -0.265799 -0.265037 -0.260392 -0.255906 -0.248431 -0.247171 -0.233977 -0.132970 -0.131459 -0.088812 -0.061895 -0.031493 -0.030755 -0.009573 0.030013 0.068466 0.070894 0.081150 0.082726 0.088203 0.089270 0.102880 0.106727 0.107305 0.114340 0.121332 0.122029 0.124372 0.139693 0.141611 0.145208 0.149477 0.152967 0.154809 0.166442 0.167826 0.177223 0.178090 0.178548 0.186918 0.189841 0.191187 0.198465 0.204692 0.205685 0.214341 0.222393 0.229176 0.229524 0.234419 0.239956 0.246409 0.251446 0.257239 0.262416 0.269536 0.272350 0.273282 0.277900 0.281869 0.291742 0.295048 0.301644 0.303374 0.304682 0.310555 0.323859 0.329799 0.333417 0.339951 0.344642 0.349080 0.349420 0.356619 0.357365 0.365588 0.383240 0.388351 0.389151 0.398809 0.406346 0.415999 0.419468 0.424922 0.432300 0.436606 0.447399 0.458729 0.467022 0.476262 0.478181 0.493132 0.494751 0.507391 0.518396 0.519188 0.524804 0.538133 0.546341 0.569946 0.579530 0.584049 0.590877 0.599581 0.615259 0.626971 0.667941 0.674331 0.686850 0.699358 0.728250 0.731949 0.735734 0.742496 0.744493 0.770550 0.779243 0.802053 0.822917 0.833063 0.838533 0.847630 0.856418 0.882003 0.899676 0.906466 0.909287 0.945850 0.951197 0.954487 0.963717 0.973833 0.979125 0.990935 1.000021 1.007609 1.019787 1.045577 1.051424 1.080534 1.084292 1.091217 1.102929 1.107148 1.116504 1.129314 1.150336 1.155661 1.157214 1.160476 1.176024 1.182242 1.195112 1.221306 1.247396 1.276061 1.303268 1.332702 1.367625 1.412383 1.429582 1.512648 1.553587 1.657888 1.714505 5.067327 5.096543 5.196644 7.331922 22.223424 22.456052 22.467583 22.526996 22.532148 22.548719 22.554611 22.570087 22.604155 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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 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|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 0.74110 1.22727 0.97896 1.00437 1.15753 0.57213 1.79529 1.79704 1.79655 0.21096 0.20912 0.20809 0.65876 0.69907 0.70484 0.56050 0.39359 0.25559 1.13289 0.85885 0.98464 1.01895 1.18912 0.96501 1.09794 0.47799 0.34214 0.42322 1.13289 0.85885 0.98452 1.01918 1.18615 1.24426 0.82170 0.47709 0.49132 0.27621 1.13257 0.85908 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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 H H 1.029253 -0.490736 -0.492162 -0.165354 -0.223388 -0.512245 -0.331670 -0.379783 -0.380270 -0.581002 -0.372095 -0.353606 -0.356052 0.161978 0.172186 0.189619 0.175591 -0.694952 -0.344977 -0.344227 -0.205757 -0.207501 0.238196 0.238836 0.207330 0.207762 0.292804 0.298384 0.201513 0.201314 0.192663 0.192233 0.190340 0.190534 0.195597 0.195392 0.210606 0.216727 0.210587 0.273198 0.269963 0.241795 0.241376 0.00000 -1.58817603e-01 2.12292592e+00 -1.04144292e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4037 5.3959 -2.6471 6.0238 -94.4232 -153.3946 -148.1939 -14.2860 5.3720 5.4362 37.5807 -21.3907 -16.1900 -14.2860 5.3720 5.4362 -329.9807 48.2050 -100.8229 -29.8718 64.9053 -43.2897 -10.8505 14.1191 -44.3358 6.2186 -17311.1622 -1584.8584 -688.5721 -423.0135 273.1258 -268.3245 283.9864 248.2228 316.6625 -3362.5849 -3368.2274 -382.4793 38.5788 156.9596 -58.5304 0 -1374.5436136 3.462E-9 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0.000009542 0.000001889 0.000005305 -0.000002304 -0.000002716 -0.000002172 0.000002245 0.000000047 0.000001665 0.000001180 -0.000036803 -0.000012893 -0.000004220 0.000000315 -0.000010266 -0.000001271 0.000004987 0.000004672 -0.000001877 0.000001921 -0.000005159 0.000001232 0.000001425 0.000003665 0.000000131 -0.000002867 -0.000006288 0.000000912 0.000004486 -0.000006914 0.000000317 0.000006861 0.000003464 0.000000539 0.000001435 0.000001365 0.000000225 -0.000000544 -0.000005996 -0.000000594 0.000013311 0.000003537 0.000000034 -0.000002022 0.000000767 0.000000635 0.000006326 -0.000012590 0.000010684 -0.000005765 0.000004812 0.000007275 -0.000010804 -0.000001087 0.000000670 0.000006762 -0.000003516 -0.000010341 -0.000012701 0.000000686 302.24049999999977 AuxInfo=1/0/N:18,13,12,11,9,8,21,22,7,19,20,10,16,17,14,15,6,4,5,2,3,1/E:(7,8)(10,11)(13,14)(15,16)(18,19)(20,21)/CRV:7.3,8.3,10.3,11.3,13.3,14.3,15.3,16.3,18.1,19.1,20.1,21.1/rA:43SO1O1O1O1NCCCCCCCC3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;s7;s8;s1s7;s9;s11;s12;s4s6;s5s6;s14;s15s16;s13;s16;s17;s19;s20s21;s7;s7;s8;s8;s10;s10;s9;s9;s11;s11;s12;s12;s13;s13;s18;s18;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000229612 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C16H21NO4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 302.24049999999977 0 1 AuxInfo=1/0/N:18,13,12,11,9,8,21,22,7,19,20,10,16,17,14,15,6,4,5,2,3,1/E:(7,8)(10,11)(13,14)(15,16)(18,19)(20,21)/CRV:7.3,8.3,10.3,11.3,13.3,14.3,15.3,16.3,18.1,19.1,20.1,21.1/rA:43SO1O1O1O1NCCCCCCCC3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;s7;s8;s1s7;s9;s11;s12;s4s6;s5s6;s14;s15s16;s13;s16;s17;s19;s20s21;s7;s7;s8;s8;s10;s10;s9;s9;s11;s11;s12;s12;s13;s13;s18;s18;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30733.inp" -scrdir="/scratch/" chk=000229612-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000229612 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000188 0.000051 0.070585 0.026032 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.716322e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1825.2526514214 270 624 270 86 86 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 0 302.24049999999977 AuxInfo=1/0/N:18,13,12,11,9,8,21,22,7,19,20,10,16,17,14,15,6,4,5,2,3,1/E:(7,8)(10,11)(13,14)(15,16)(18,19)(20,21)/CRV:7.3,8.3,10.3,11.3,13.3,14.3,15.3,16.3,18.1,19.1,20.1,21.1/rA:43SO1O1O1O1NCCCCCCCC3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;s7;s8;s1s7;s9;s11;s12;s4s6;s5s6;s14;s15s16;s13;s16;s17;s19;s20s21;s7;s7;s8;s8;s10;s10;s9;s9;s11;s11;s12;s12;s13;s13;s18;s18;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.615234 0.000000 1.615296 2.807022 0.000000 3.213971 3.429480 3.479289 0.000000 3.445418 4.487965 4.432582 4.743609 0.000000 1.965037 2.891016 2.889381 2.399257 2.403545 0.000000 2.830733 3.389791 3.364215 6.044248 4.480582 4.415262 0.000000 4.252602 4.801725 4.800512 7.443699 4.999412 5.570076 1.553437 0.000000 5.394779 5.750627 5.718289 8.604997 6.536759 6.932178 2.568222 1.546247 0.000000 1.955484 2.909112 2.913047 5.009385 2.985679 3.056075 1.526062 2.515480 3.901876 0.000000 6.769256 7.156366 7.146113 9.979561 7.380331 8.143513 3.953868 2.574424 1.545357 5.089843 0.000000 7.972372 8.246180 8.210691 11.179718 8.879900 9.489513 5.147716 3.958822 2.579515 6.440630 1.545407 0.000000 9.324689 9.633296 9.616020 12.538327 9.862672 10.723345 6.496354 5.154976 3.962697 7.670328 2.580568 1.545937 0.000000 2.952232 3.492337 3.513475 1.247785 3.597859 1.443654 5.681453 6.937665 8.238383 4.426927 9.510398 10.812763 12.090164 0.000000 3.065987 4.039498 4.004624 3.583734 1.256234 1.430444 4.884463 5.716141 7.205970 3.368973 8.218431 9.667883 10.759411 2.387727 0.000000 4.217259 4.817435 4.818060 2.485692 3.592212 2.332897 6.741044 7.826113 9.233973 5.335182 10.386015 11.772772 12.957047 1.500675 2.374343 0.000000 4.263569 5.063326 5.038512 3.585886 2.482023 2.326176 6.358797 7.215977 8.706092 4.854140 9.709464 11.165912 12.240898 2.371355 1.500640 1.414920 0.000000 10.546924 10.777160 10.739849 13.752159 11.323969 12.052906 7.723356 6.497742 5.155173 8.999256 3.959196 2.575661 1.543888 13.385491 12.175839 14.322954 13.667265 0.000000 5.530485 6.000751 6.007310 3.188287 4.877051 3.711514 8.126711 9.228950 10.631576 6.735168 11.789057 13.174239 14.359636 2.628720 3.713834 1.403130 2.458757 15.725725 0.000000 5.602153 6.399755 6.364927 4.876270 3.169429 3.702978 7.472227 8.152641 9.681120 5.947380 10.548383 12.049172 13.015951 3.712365 2.625916 2.460116 1.403518 14.487425 2.883208 0.000000 6.614949 7.162938 7.154872 4.576836 5.249278 4.686659 9.027745 9.982578 11.450020 7.560925 12.495920 13.939094 15.034438 3.862599 4.277683 2.411700 2.796328 16.453292 1.419152 2.470505 0.000000 6.644585 7.330960 7.305427 5.257940 4.560098 4.683379 8.745123 9.510370 11.027410 7.228548 11.937846 13.428905 14.419963 4.277984 3.860739 2.797486 2.411326 15.884030 2.470773 1.418989 1.418661 0.000000 2.976211 2.967362 3.676005 6.066266 5.076136 4.705320 1.106425 2.187065 2.810793 2.173915 4.246259 5.279146 6.682531 5.851326 5.342348 7.011036 6.764699 7.815433 8.362820 7.938238 9.341421 9.157359 0.000000 2.993699 3.745088 2.950719 6.093158 5.010612 4.695573 1.106266 2.188178 2.793804 2.171823 4.240775 5.260397 6.672686 5.855742 5.300171 6.995894 6.726871 7.796026 8.350669 7.886994 9.314327 9.113300 1.787204 0.000000 4.560895 5.412453 4.949244 7.658151 4.763822 5.643222 2.191656 1.108904 2.181343 2.733617 2.808653 4.246513 5.276119 7.044781 5.602826 7.804723 7.077324 6.676822 9.198914 7.909209 9.856741 9.289719 3.102628 2.547998 0.000000 4.557893 4.912438 5.413506 7.647629 4.862987 5.669539 2.190585 1.108813 2.182046 2.752037 2.801991 4.248520 5.272246 7.057062 5.668246 7.839260 7.138955 6.679353 9.230815 7.989240 9.906686 9.360726 2.530260 3.102707 1.779263 0.000000 2.449146 2.995400 3.763985 5.175395 2.670344 3.100630 2.228290 2.862486 4.305100 1.100383 5.334341 6.744509 7.878606 4.476282 3.170608 5.222633 4.620299 9.257303 6.605784 5.617186 7.336379 6.919353 2.562633 3.125793 3.173711 2.649167 0.000000 2.453640 3.760339 3.029901 5.189440 2.552375 3.074627 2.228985 2.876532 4.302515 1.099901 5.343556 6.740391 7.883859 4.468174 3.097328 5.192938 4.561471 9.252325 6.580610 5.545295 7.295638 6.859253 3.126725 2.551971 2.646477 3.222734 1.809524 0.000000 5.469981 5.510881 5.894806 8.619767 6.972820 7.125745 2.788408 2.182042 1.109421 4.201440 2.180753 2.814225 4.253960 8.360100 7.534977 9.440943 9.018747 5.279329 10.821364 10.060390 11.710462 11.371750 2.574237 3.105989 3.096612 2.539450 4.499944 4.832435 0.000000 5.479824 5.968818 5.481720 8.636718 6.903457 7.109328 2.795871 2.181213 1.109388 4.192801 2.180772 2.805721 4.250409 8.355392 7.487520 9.416092 8.971724 5.270032 10.798146 9.997024 11.670688 11.314058 3.146589 2.563622 2.530917 3.096499 4.828286 4.470892 1.776914 0.000000 6.966453 7.229680 7.573247 10.133899 7.295024 8.215132 4.246032 2.806896 2.181007 5.214135 1.110092 2.179874 2.806873 9.600465 8.190310 10.399820 9.657581 4.247572 11.794370 10.428906 12.440265 11.824963 4.430702 4.778645 3.142491 2.576931 5.226053 5.543333 2.532250 3.096354 0.000000 6.967713 7.579721 7.251769 10.141493 7.215627 8.191595 4.245540 2.797926 2.181019 5.198263 1.110162 2.179624 2.809807 9.587794 8.135015 10.366974 9.601792 4.247015 11.762759 10.354606 12.391213 11.756609 4.782912 4.442248 2.574408 3.116838 5.501023 5.220580 3.096377 2.539438 1.776730 0.000000 8.032516 8.403941 8.049801 11.206455 9.152039 9.620647 5.267548 4.248362 2.811606 6.622040 2.181630 1.110133 2.179524 10.903550 9.879182 11.916578 11.373733 2.799908 13.309433 12.303074 14.120529 13.664072 5.469894 5.144348 4.434699 4.784121 7.091100 6.848568 3.144861 2.580753 3.096409 2.534368 0.000000 8.028396 8.086203 8.336879 11.196431 9.214268 9.638572 5.265098 4.252847 2.808847 6.632553 2.182084 1.110146 2.179537 10.912210 9.923589 11.943329 11.419751 2.803117 13.335511 12.365163 14.162292 13.722253 5.161223 5.433851 4.786309 4.450958 6.878704 7.096197 2.587006 3.126353 2.538204 3.096584 1.776050 0.000000 9.465469 9.683687 9.934272 12.658001 9.797753 10.775167 6.675074 5.272736 4.248209 7.750822 2.808139 2.178627 1.109263 12.158171 10.736097 12.965695 12.198002 2.181822 14.361550 12.918110 14.986281 14.325302 6.797193 7.023687 5.460249 5.154126 7.803229 8.018880 4.440172 4.782395 2.577234 3.134752 3.093488 2.531987 0.000000 9.465948 9.947810 9.692270 12.663816 9.734504 10.755393 6.674109 5.265524 4.247689 7.738175 2.804426 2.178406 1.109296 12.146855 10.690687 12.937029 12.150459 2.181844 14.333296 12.853831 14.942391 14.264784 7.031963 6.799998 5.150730 5.440139 7.986951 7.796692 4.785085 4.443690 3.124069 2.576348 2.534388 3.093357 1.774861 0.000000 10.630224 10.696625 10.877845 13.806933 11.623645 12.210037 7.842502 6.719001 5.313535 9.176640 4.283460 2.842137 2.198343 13.506071 12.417198 14.502327 13.912594 1.106489 15.900011 14.786762 16.680408 16.168716 7.777665 7.954991 7.067967 6.846004 9.393368 9.552302 5.203499 5.487639 4.473822 4.812987 3.160587 2.616527 2.548907 3.108501 0.000000 11.485253 11.741064 11.715365 14.697891 12.049302 12.920851 8.654641 7.351123 6.094961 9.866051 4.778308 3.539025 2.203916 14.279812 12.960544 15.160095 14.439597 1.105505 16.562813 15.193878 17.234214 16.602048 8.782537 8.768521 7.455704 7.454676 10.072913 10.073763 6.267121 6.260877 4.934262 4.935701 3.817121 3.818670 2.528900 2.530218 1.787085 0.000000 10.632451 10.939686 10.657985 13.814157 11.570921 12.193958 7.843395 6.714612 5.314798 9.167324 4.282005 2.843515 2.198234 13.497430 12.378832 14.477904 13.871753 1.106439 15.875704 14.731122 16.641878 16.115674 7.986796 7.758983 6.831239 7.066104 9.548657 9.366676 5.504466 5.195388 4.812100 4.467796 2.614637 3.167932 3.108341 2.547405 1.785598 1.787011 0.000000 5.872937 6.191025 6.213200 3.044548 5.768116 4.249693 8.606376 9.818969 11.155926 7.303902 12.392870 13.724895 14.972907 2.929910 4.548859 2.176976 3.451427 16.293694 1.094280 3.977428 2.201573 3.470193 8.758121 8.759681 9.856146 9.872750 7.240718 7.230096 11.279124 11.269836 12.438552 12.420847 13.818648 13.832251 15.007901 14.991619 16.424080 17.169847 16.410653 0.000000 5.991687 6.858438 6.811203 5.763477 3.017407 4.236990 7.491263 7.969477 9.513364 5.981505 10.239375 11.767195 12.629176 4.546885 2.926198 3.453010 2.178194 14.131106 3.977444 1.094291 3.469742 2.201046 8.033574 7.968453 7.638026 7.737645 5.583758 5.495163 9.963791 9.885080 10.067264 9.975121 12.067626 12.143966 12.489389 12.410009 14.480091 14.776608 14.411855 5.071620 0.000000 7.625977 8.110341 8.106162 5.341146 6.338126 5.725472 10.096404 11.072357 12.534051 8.640138 13.589584 15.029609 16.129386 4.787579 5.371768 3.409227 3.891357 17.546687 2.179322 3.454108 1.095176 2.175643 10.387494 10.362939 10.948414 10.995702 8.416778 8.379677 12.781158 12.743131 13.532013 13.484541 15.204044 15.244818 16.078943 16.035866 17.769075 18.329306 17.731013 2.536645 4.366316 0.000000 7.670949 8.369748 8.338483 6.347482 5.319581 5.720636 9.649503 10.316420 11.849729 8.125064 12.677755 14.190237 15.111806 5.372003 4.784932 3.892515 3.408971 16.599751 3.454506 2.179049 2.175883 1.095177 10.095417 10.043961 10.039834 10.120715 7.771723 7.705089 12.232085 12.165003 12.525612 12.446527 14.452843 14.520701 14.983417 14.912646 16.917897 17.274037 16.855585 4.367038 2.535691 2.491456 0.000000 C16H21NO4S 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 0 302.24049999999977 AuxInfo=1/0/N:18,13,12,11,9,8,21,22,7,19,20,10,16,17,14,15,6,4,5,2,3,1/E:(7,8)(10,11)(13,14)(15,16)(18,19)(20,21)/CRV:7.3,8.3,10.3,11.3,13.3,14.3,15.3,16.3,18.1,19.1,20.1,21.1/rA:43SO1O1O1O1NCCCCCCCC3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;s7;s8;s1s7;s9;s11;s12;s4s6;s5s6;s14;s15s16;s13;s16;s17;s19;s20s21;s7;s7;s8;s8;s10;s10;s9;s9;s11;s11;s12;s12;s13;s13;s18;s18;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6876663 0.0717706 0.0662843 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= 15931 NPrTT= 79925 LenC2= 11603 LenP2D= 35257. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 7.01D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 242 242 242 242 242 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1373.63303405227 -1372.65105658763 0.981977464647 -1374.06172603385 -1.410669446219 -1374.35406215457 -0.292336120727 -1374.42514301684 -0.071080862267 -1374.51637443586 -0.091231419020 -1374.53846446186 -0.022090026001 -1374.54160311266 -0.003138650796 -1374.54327461969 -0.001671507031 -1374.54343570244 -0.000161082752 -1374.54343761576 -0.000001913325 -1374.54344144324 -0.000003827478 -1374.54355193786 -0.000110494619 -1374.54355384831 -0.000001910450 -1374.54355063111 0.000003217199 -1374.54355399878 -0.000003367674 -1374.54355415115 -0.000000152370 -1374.54355415653 -0.000000005374 -1374.54355415753 -0.000000001000 -1374.54355415758 -0.000000000056 -1374.54355415762 -0.000000000036 -1374.54355416 21 1.368685897848e+03 -6.872358656621e+03 2.303876553194e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 241024 IEndB= 241024 NGot= 402653184 MDV= 402501971 LenX= 402501971 LenY= 402428630 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. 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= 402652480 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 610000000 NMat= 132 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.58D-14 1.00D-09 XBig12= 5.99D+02 1.06D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.58D-14 1.00D-09 XBig12= 3.14D+02 5.22D+00. 129 vectors produced by pass 2 Test12= 1.58D-14 1.00D-09 XBig12= 1.63D+00 2.67D-01. 128 vectors produced by pass 3 Test12= 1.58D-14 1.00D-09 XBig12= 1.31D-03 3.57D-03. 85 vectors produced by pass 4 Test12= 1.58D-14 1.00D-09 XBig12= 2.69D-07 4.11D-05. 15 vectors produced by pass 5 Test12= 1.58D-14 1.00D-09 XBig12= 2.46D-11 4.32D-07. 3 vectors produced by pass 6 Test12= 1.58D-14 1.00D-09 XBig12= 4.75D-15 6.88D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 618 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 235.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 346.757 -14.777 223.335 0.229 0.322 136.420 513.694 9.599 531.616 1.095 3.145 308.243 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4108.800S Fri Jan 5 08:20:02 2018 -88.31429 -18.78612 -18.78516 -18.78504 -18.78135 -14.06871 -10.04648 -10.04011 -9.96951 -9.95368 -9.95225 -9.94741 -9.94624 -9.94546 -9.94512 -9.92647 -9.91454 -9.90167 -9.89545 -9.89152 -9.89114 -9.88160 -7.90477 -5.92456 -5.92381 -5.92133 -1.00226 -0.98747 -0.98339 -0.90000 -0.88532 -0.81343 -0.76480 -0.73328 -0.72576 -0.71916 -0.70079 -0.66608 -0.63325 -0.62875 -0.60188 -0.57872 -0.56721 -0.55201 -0.53464 -0.52795 -0.51608 -0.48161 -0.47488 -0.46215 -0.44683 -0.43838 -0.43808 -0.42885 -0.42667 -0.42154 -0.41092 -0.40498 -0.39640 -0.39500 -0.38807 -0.38377 -0.36996 -0.36517 -0.36332 -0.35621 -0.35300 -0.34365 -0.33896 -0.33288 -0.33076 -0.30815 -0.30488 -0.29170 -0.28961 -0.28641 -0.27815 -0.27613 -0.27431 -0.26580 -0.26503 -0.26039 -0.25592 -0.24843 -0.24717 -0.23397 -0.13297 -0.13146 -0.08881 -0.06191 -0.03149 -0.03077 -0.00957 0.03001 0.06847 0.07090 0.08115 0.08273 0.08821 0.08927 0.10289 0.10673 0.10731 0.11434 0.12133 0.12204 0.12437 0.13970 0.14162 0.14521 0.14948 0.15298 0.15482 0.16645 0.16783 0.17722 0.17810 0.17855 0.18692 0.18984 0.19119 0.19847 0.20470 0.20569 0.21435 0.22240 0.22921 0.22953 0.23442 0.23997 0.24642 0.25144 0.25723 0.26243 0.26953 0.27236 0.27331 0.27790 0.28191 0.29174 0.29505 0.30165 0.30338 0.30468 0.31055 0.32386 0.32980 0.33341 0.33995 0.34464 0.34909 0.34942 0.35662 0.35737 0.36559 0.38323 0.38835 0.38915 0.39881 0.40635 0.41597 0.41946 0.42494 0.43231 0.43661 0.44740 0.45872 0.46702 0.47628 0.47818 0.49313 0.49476 0.50740 0.51840 0.51920 0.52482 0.53814 0.54635 0.56995 0.57951 0.58405 0.59085 0.59956 0.61522 0.62695 0.66794 0.67432 0.68684 0.69936 0.72824 0.73195 0.73575 0.74254 0.74451 0.77058 0.77924 0.80207 0.82293 0.83306 0.83852 0.84763 0.85641 0.88200 0.89968 0.90647 0.90930 0.94586 0.95121 0.95449 0.96370 0.97384 0.97915 0.99095 1.00005 1.00762 1.01977 1.04557 1.05143 1.08054 1.08430 1.09122 1.10293 1.10714 1.11649 1.12931 1.15039 1.15566 1.15722 1.16048 1.17602 1.18223 1.19512 1.22130 1.24742 1.27606 1.30327 1.33271 1.36762 1.41239 1.42956 1.51265 1.55353 1.65790 1.71453 5.06734 5.09654 5.19662 7.33192 22.22343 22.45606 22.46758 22.52700 22.53215 22.54872 22.55462 22.57009 22.60416 22.63484 22.65036 22.65571 22.66056 22.66768 22.67892 22.75823 31.46746 41.39819 41.42607 41.51520 41.53998 191.56307 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 O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 1.029118 -0.490676 -0.492104 -0.165365 -0.223483 -0.512251 -0.331540 -0.379747 -0.380255 -0.581138 -0.372058 -0.353600 -0.356003 0.161860 0.172428 0.189654 0.175801 -0.694960 -0.345110 -0.344267 -0.205812 -0.207508 0.238170 0.238802 0.207316 0.207741 0.292827 0.298402 0.201502 0.201301 0.192648 0.192217 0.190325 0.190526 0.195585 0.195379 0.210603 0.216725 0.210587 0.273220 0.269964 0.241811 0.241365 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 S O O O O N C C C C C C C C C C C C C C C C 1.029118 -0.490676 -0.492104 -0.165365 -0.223483 -0.512251 0.145432 0.035309 0.022548 0.010091 0.012807 0.027251 0.034960 0.161860 0.172428 0.189654 0.175801 -0.057045 -0.071889 -0.074303 0.036000 0.033856 0.00000 -9.08037224e-02 2.36778323e+00 -4.55526773e-02 3.46757213e+02 -1.47769121e+01 2.23335006e+02 2.29120528e-01 3.22487430e-01 1.36419785e+02 -11.3498 -5.5529 -1.4101 -0.0014 0.0011 0.0013 3.5952 14.6568 19.9344 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 -7.1301 13.9103 19.8226 32.5628 40.7897 54.5177 69.4454 78.3253 100.9986 103.9979 125.4943 130.3228 133.0428 145.2297 146.4879 170.6557 173.2292 176.3879 223.2927 233.7904 239.9248 281.8196 296.6312 302.6737 328.1824 361.4741 404.4877 426.3131 434.5265 451.1849 484.2212 516.8914 541.3136 572.7995 634.2330 654.5423 675.4048 690.8327 722.4659 731.3060 751.6790 753.3110 779.8728 783.4128 791.5834 825.7257 845.2900 846.2544 889.3326 906.1476 920.5195 961.9728 975.3303 987.0218 1007.1275 1007.8926 1008.1322 1008.8744 1031.0575 1040.2314 1060.8229 1071.6740 1072.9616 1079.5099 1091.5952 1101.7285 1118.4238 1164.9042 1172.9407 1185.0763 1214.0955 1218.8479 1226.2685 1245.5298 1256.1200 1279.1658 1282.7211 1283.2059 1284.4336 1295.4805 1298.8340 1318.7242 1338.9392 1351.6460 1355.3777 1388.3526 1390.8009 1412.7661 1451.7131 1452.6517 1461.6966 1461.9231 1466.6832 1471.9103 1477.9309 1478.9901 1485.4406 1489.3749 1610.9863 1615.8199 1626.7548 1668.7856 2952.7147 2956.2695 2962.5663 2967.7874 2972.4466 2972.7059 2988.2856 2999.1325 3000.1033 3012.4156 3028.4804 3042.6445 3066.5658 3067.3717 3069.1768 3072.0143 3141.5596 3155.2425 3161.5055 3167.1497 3176.4440 6.4862 2.9449 4.9470 2.1395 5.9064 3.7214 4.1719 1.7399 2.5233 7.4106 5.5325 1.8940 5.3091 2.5022 6.4950 7.4359 6.8948 5.4068 4.0800 1.1172 6.9262 3.7617 4.5865 8.7497 11.5507 7.4847 3.0743 5.0211 4.0432 4.8958 3.9109 7.5881 9.9755 5.4833 11.0472 4.7830 8.2363 3.6899 1.0624 1.0820 1.1146 6.7961 5.3143 1.2028 1.5057 9.7408 12.0515 1.2581 1.9053 1.3874 1.4223 2.7288 1.4091 5.0522 2.8722 2.3155 1.3544 1.3984 5.8588 4.3988 2.9324 2.8630 2.9363 2.2864 1.2669 4.6139 2.5733 1.9116 1.1389 1.7850 1.2489 1.4283 4.3135 1.2463 1.2872 1.4947 1.0424 1.2488 1.1732 1.0766 1.1147 1.3182 1.3888 1.5087 1.6322 1.1169 1.2161 7.6725 2.4347 2.5917 1.0716 1.0736 1.0696 1.0779 1.0440 1.0773 1.0889 1.0940 7.7227 7.8286 11.6955 12.8666 1.0588 1.0588 1.0589 1.0590 1.0584 1.0364 1.0973 1.0584 1.0997 1.1024 1.1045 1.1048 1.0788 1.0817 1.1007 1.0993 1.0866 1.0907 1.1109 1.0957 1.1004 0.0002 0.0003 0.0011 0.0013 0.0058 0.0065 0.0119 0.0063 0.0152 0.0472 0.0513 0.0190 0.0554 0.0311 0.0821 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