Gaussian 09 GINC-KIMIK2024 CBGUSER 000264198 EM64L-G09RevD.01 27-Feb-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 302.3066999999998 0 1 AuxInfo=1/0/N:21,13,20,19,17,18,14,15,11,12,8,9,16,7,10,6,5,3,4,2,1/E:(5,6)(7,8)(9,10)(11,12)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.1,19.1,20.3/rA:38SS3O1O1N2C3C3C3C3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1s2;s1;;s6;s6;s2;s7s8;s7s9;s7;s10;s10;s2;s14;s15;s17s18;s16;s20;s8;s9;s11;s12;s14;s15;s13;s13;s13;s16;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12644.inp" -scrdir="/scratch/" chk=000264198.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 000264198 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 32 32 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 31.9720718 31.9720718 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 2 2 6 6 7 7 7 8 8 9 9 10 10 11 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 21 3 4 5 6 5 10 16 8 9 11 12 13 11 22 12 23 14 15 24 25 28 29 30 17 26 18 27 20 31 19 32 19 33 34 21 35 36 37 38 1.467 1.4651 1.6616 1.7266 1.5852 1.7834 1.762 1.3979 1.3987 1.4047 1.4063 1.4931 1.3962 1.0961 1.3952 1.095 1.391 1.3989 1.0875 1.0874 1.1 1.098 1.1004 1.4019 1.1052 1.3971 1.0901 1.3337 1.0895 1.3965 1.0894 1.4013 1.0879 1.0891 1.4892 1.1075 1.1002 1.1032 1.097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 5 5 10 1 1 1 8 11 11 12 6 6 11 6 6 12 2 2 14 7 7 8 7 7 9 7 7 7 28 28 29 10 10 17 10 10 18 2 2 20 14 14 19 15 15 19 17 17 18 16 16 21 20 20 20 36 36 37 1 1 1 1 1 1 2 2 2 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 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 21 21 21 4 5 6 5 6 6 10 16 16 2 8 9 9 12 13 13 11 22 22 12 23 23 14 15 15 8 24 24 9 25 25 28 29 30 29 30 30 17 26 26 18 27 27 20 31 31 19 32 32 19 33 33 18 34 34 21 35 35 36 37 38 37 38 38 116.1409 109.0125 109.4186 108.1349 109.5661 103.8491 112.1987 112.2875 97.4631 139.3244 119.9006 120.1109 119.9885 119.6412 120.6372 119.7213 120.199 119.9556 119.843 120.1502 120.0328 119.815 123.8138 115.2054 120.9558 119.9907 120.2062 119.803 120.0302 120.0279 119.9419 111.3515 112.9815 111.1321 107.0129 107.0462 106.9996 119.3646 121.5077 119.1259 119.5203 121.0121 119.4673 124.0443 113.5596 122.2931 120.1614 119.5085 120.33 119.9336 120.0765 119.9896 120.063 120.0851 119.8519 123.2755 122.8358 113.8775 111.0614 110.1331 113.8473 106.6015 107.5989 107.2667 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 6 3 3 4 4 5 5 10 16 5 5 16 16 5 5 10 10 1 1 9 9 1 1 8 8 12 12 13 13 11 11 13 13 11 11 11 12 12 12 6 6 22 22 6 6 23 23 2 2 15 15 2 2 14 14 10 10 26 26 10 10 27 27 2 2 31 31 14 14 32 32 15 15 33 33 16 16 16 35 35 35 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 5 5 5 6 6 6 6 6 6 5 5 10 10 10 10 16 16 16 16 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 19 19 19 19 21 21 21 21 21 21 2 2 2 8 9 8 9 8 9 1 1 14 15 14 15 20 31 20 31 11 22 11 22 12 23 12 23 8 24 8 24 9 25 9 25 28 29 30 28 29 30 7 24 7 24 7 25 7 25 17 26 17 26 18 27 18 27 19 32 19 32 19 33 19 33 21 35 21 35 18 34 18 34 17 34 17 34 36 37 38 36 37 38 -54.8941 72.2065 -171.4536 -18.8947 161.1775 -147.2893 32.7828 97.38 -82.5479 68.4305 -40.164 -31.5262 146.6674 86.2856 -95.5207 -22.2974 161.3273 -140.0403 43.5844 -179.9252 0.6425 0.0027 -179.4296 179.8967 -0.6179 -0.0311 179.4543 -0.1883 179.7642 -179.9803 -0.0277 0.1602 -179.7863 179.9541 0.0076 -123.136 -2.6705 117.6199 57.0722 177.5377 -62.1719 0.1075 -179.8453 179.5404 -0.4124 -0.0509 179.8957 -179.5374 0.4091 178.346 -1.1579 0.2518 -179.252 -178.6813 1.1265 -0.4313 179.3764 0.0577 -179.9447 179.5735 -0.429 0.3001 -179.9057 -179.5106 0.2836 -175.0524 6.2348 1.0167 -177.6962 -0.1845 179.9261 179.818 -0.0714 0.0039 179.8936 -179.7905 0.0992 124.3491 -117.7938 2.7168 -56.8337 61.0235 -178.4659 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 196 228 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 38 38 38 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= 14196 NPrTT= 70615 LenC2= 11941 LenP2D= 36155. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 7.25D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00010 0.00080 0.00181 0.00358 0.00527 0.01503 0.01581 0.01763 0.01804 0.01894 0.01981 0.02073 0.02085 0.02091 0.02099 0.02106 0.02112 0.02113 0.02122 0.02123 0.02131 0.02144 0.02163 0.02343 0.02438 0.02532 0.03133 0.03873 0.06799 0.07135 0.07293 0.07382 0.07591 0.09902 0.12010 0.12756 0.13251 0.15184 0.15532 0.15868 0.15895 0.15946 0.15984 0.16000 0.16001 0.16006 0.16007 0.16063 0.16073 0.16096 0.16158 0.16366 0.16402 0.16770 0.17569 0.19398 0.19738 0.21065 0.21623 0.22017 0.22064 0.22168 0.22556 0.23170 0.23764 0.23922 0.24502 0.24588 0.25466 0.27709 0.31390 0.33087 0.33313 0.33393 0.33512 0.33668 0.33706 0.33809 0.34028 0.34107 0.34238 0.34336 0.34469 0.34811 0.34864 0.34894 0.34953 0.35094 0.35154 0.35506 0.39851 0.41523 0.41703 0.41833 0.42352 0.45308 0.45316 0.45722 0.45834 0.46102 0.46229 0.47131 0.51295 0.52083 0.56532 0.60564 0.78870 0.86349 RFO step: Lambda=-4.43130081D-09. 1 2 0.00035868 0.00000008 0.00000006 0.00000000 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 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 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 3.10763 3.10623 3.59269 3.55978 3.37359 3.60183 3.54946 2.65101 2.65181 2.68362 2.68419 2.86910 2.66945 2.06841 2.66836 2.06847 2.66198 2.66655 2.07128 2.07178 2.09232 2.08524 2.08728 2.67408 2.07237 2.67410 2.07021 2.55096 2.06991 2.67474 2.06985 2.67240 2.06962 2.07050 2.85462 2.08087 2.09116 2.09040 2.08483 2.05210 1.99530 1.89316 1.93513 1.85483 1.69126 2.03109 1.98847 1.72392 2.05537 2.06763 2.06217 2.15303 2.07232 2.10765 2.10319 2.05594 2.10270 2.12426 2.05572 2.09460 2.13257 2.14474 1.99750 2.14091 2.11444 2.08568 2.08307 2.11485 2.08587 2.08246 1.93462 1.94819 1.94600 1.87513 1.87001 1.88647 2.05734 2.10395 2.12100 2.07029 2.10759 2.10530 2.15081 1.92532 2.20630 2.10625 2.08023 2.09668 2.09273 2.08862 2.10183 2.09871 2.09299 2.09146 2.14774 2.10351 2.03116 1.92290 1.91242 1.96767 1.86300 1.89611 1.89862 -0.72812 1.64086 -2.71581 -0.54879 2.56495 -2.77056 0.34319 1.52020 -1.64924 1.21163 -0.77756 -1.05081 2.08193 1.08406 -2.06638 -0.24748 2.93375 -2.41294 0.76829 3.11496 -0.00147 0.00276 -3.11366 -3.11725 -0.00132 -0.00497 3.11096 -0.01438 3.12717 3.11822 -0.02341 0.01208 -3.12807 -3.12055 0.02248 -1.74894 0.34068 2.45254 1.38351 -2.81006 -0.69820 0.00714 -3.13441 3.12324 -0.01832 -0.00267 3.13749 -3.11801 0.02215 -3.13485 0.05161 0.01631 -3.08042 3.13094 -0.01174 -0.01948 3.12102 -0.00237 -3.13636 3.09390 -0.04010 0.00856 -3.13677 -3.13195 0.00591 -3.10130 0.08404 -0.00590 -3.10374 -0.00786 -3.14111 3.12606 -0.00719 0.00467 3.13793 -3.13315 0.00010 2.13224 -2.10625 0.01087 -1.05141 0.99328 3.11040 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 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0.00003 0.00003 0.00003 -0.00003 -0.00004 -0.00003 -0.00004 -0.00004 -0.00005 -0.00011 -0.00012 0.00004 0.00006 0.00011 0.00013 0.00031 0.00027 0.00036 0.00024 0.00020 0.00029 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00004 0.00001 0.00003 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00004 -0.00004 -0.00003 -0.00004 -0.00004 -0.00003 0.00000 -0.00001 0.00005 -0.00001 -0.00003 0.00000 0.00005 -0.00003 0.00002 -0.00003 0.00003 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00003 0.00001 0.00000 -0.00007 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 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0.00041 0.00040 0.00007 0.00013 0.00010 0.00009 0.00010 0.00008 -0.00004 -0.00007 0.00004 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00003 0.00000 -0.00004 0.00000 -0.00002 -0.00008 -0.00010 0.00001 0.00001 0.00009 0.00009 0.00027 0.00024 0.00030 0.00019 0.00015 0.00022 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00003 0.00003 -0.00001 0.00003 0.00001 0.00004 -0.00001 0.00002 -0.00003 0.00001 0.00001 0.00000 -0.00003 -0.00004 0.00003 0.00001 -0.00001 -0.00003 -0.00005 -0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00021 0.00021 0.00020 0.00018 0.00018 0.00017 3.10763 3.10620 3.59273 3.55977 3.37356 3.60182 3.54953 2.65097 2.65185 2.68357 2.68424 2.86909 2.66948 2.06841 2.66833 2.06847 2.66198 2.66655 2.07128 2.07178 2.09234 2.08523 2.08726 2.67408 2.07237 2.67410 2.07021 2.55096 2.06991 2.67474 2.06985 2.67240 2.06962 2.07050 2.85462 2.08087 2.09116 2.09040 2.08482 2.05209 1.99534 1.89318 1.93513 1.85485 1.69119 2.03103 1.98851 1.72388 2.05540 2.06764 2.06216 2.15302 2.07232 2.10771 2.10312 2.05595 2.10270 2.12425 2.05571 2.09458 2.13259 2.14472 1.99753 2.14090 2.11443 2.08571 2.08305 2.11485 2.08584 2.08250 1.93458 1.94824 1.94599 1.87510 1.87001 1.88650 2.05734 2.10395 2.12100 2.07029 2.10759 2.10531 2.15080 1.92530 2.20633 2.10625 2.08023 2.09668 2.09273 2.08862 2.10183 2.09871 2.09299 2.09146 2.14774 2.10351 2.03117 1.92290 1.91242 1.96767 1.86300 1.89611 1.89862 -0.72832 1.64068 -2.71600 -0.54840 2.56534 -2.77017 0.34356 1.52061 -1.64885 1.21170 -0.77743 -1.05071 2.08202 1.08416 -2.06630 -0.24751 2.93368 -2.41290 0.76830 3.11496 -0.00147 0.00278 -3.11365 -3.11724 -0.00135 -0.00497 3.11092 -0.01438 3.12716 3.11814 -0.02350 0.01209 -3.12806 -3.12046 0.02258 -1.74867 0.34091 2.45284 1.38369 -2.80991 -0.69798 0.00713 -3.13441 3.12323 -0.01831 -0.00268 3.13748 -3.11798 0.02218 -3.13486 0.05163 0.01632 -3.08037 3.13092 -0.01172 -0.01951 3.12103 -0.00236 -3.13636 3.09387 -0.04014 0.00859 -3.13676 -3.13195 0.00588 -3.10135 0.08402 -0.00592 -3.10373 -0.00786 -3.14112 3.12607 -0.00719 0.00466 3.13792 -3.13315 0.00011 2.13246 -2.10604 0.01108 -1.05123 0.99346 3.11058 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.001633 0.000359 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.158799e-09 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 1 1 1 1 2 2 2 6 6 7 7 7 8 8 9 9 10 10 11 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 21 3 4 5 6 5 10 16 8 9 11 12 13 11 22 12 23 14 15 24 25 28 29 30 17 26 18 27 20 31 19 32 19 33 34 21 35 36 37 38 1.6445 1.6437 1.9012 1.8838 1.7852 1.906 1.8783 1.4029 1.4033 1.4201 1.4204 1.5183 1.4126 1.0946 1.412 1.0946 1.4087 1.4111 1.0961 1.0963 1.1072 1.1035 1.1045 1.4151 1.0967 1.4151 1.0955 1.3499 1.0953 1.4154 1.0953 1.4142 1.0952 1.0957 1.5106 1.1011 1.1066 1.1062 1.1032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 5 5 5 10 1 1 1 8 11 11 12 6 6 11 6 6 12 2 2 14 7 7 8 7 7 9 7 7 7 28 28 29 10 10 17 10 10 18 2 2 20 14 14 19 15 15 19 17 17 18 16 16 21 20 20 20 36 36 37 1 1 1 1 1 1 2 2 2 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 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 21 21 21 4 5 6 5 6 6 10 16 16 2 8 9 9 12 13 13 11 22 22 12 23 23 14 15 15 8 24 24 9 25 25 28 29 30 29 30 30 17 26 26 18 27 27 20 31 31 19 32 32 19 33 33 18 34 34 21 35 35 36 37 38 37 38 38 117.5768 114.3225 108.4701 110.875 106.2737 96.9021 116.3729 113.9307 98.7733 117.764 118.4663 118.1537 123.3593 118.735 120.7592 120.5038 117.7965 120.4759 121.7114 117.784 120.0115 122.1874 122.8846 114.4485 122.6648 121.1484 119.5004 119.3512 121.172 119.5115 119.3164 110.8454 111.6229 111.4978 107.4373 107.1437 108.0866 117.8767 120.5472 121.5246 118.6187 120.7562 120.6251 123.2321 110.3125 126.4115 120.6792 119.1882 120.1312 119.9044 119.6691 120.4262 120.2471 119.9195 119.8317 123.0567 120.5223 116.3768 110.1738 109.5737 112.7394 106.7423 108.6389 108.7828 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 6 3 3 4 4 5 5 10 16 5 5 16 16 5 5 10 10 1 1 9 9 1 1 8 8 12 12 13 13 11 11 13 13 11 11 11 12 12 12 6 6 22 22 6 6 23 23 2 2 15 15 2 2 14 14 10 10 26 26 10 10 27 27 2 2 31 31 14 14 32 32 15 15 33 33 16 16 16 35 35 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 5 5 5 6 6 6 6 6 6 5 5 10 10 10 10 16 16 16 16 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 19 19 19 19 21 21 21 21 21 2 2 2 8 9 8 9 8 9 1 1 14 15 14 15 20 31 20 31 11 22 11 22 12 23 12 23 8 24 8 24 9 25 9 25 28 29 30 28 29 30 7 24 7 24 7 25 7 25 17 26 17 26 18 27 18 27 19 32 19 32 19 33 19 33 21 35 21 35 18 34 18 34 17 34 17 34 36 37 38 36 37 -41.7182 94.0144 -155.6043 -31.4435 146.9609 -158.7412 19.6632 87.1011 -94.4945 69.4213 -44.5506 -60.2071 119.2859 62.1119 -118.3951 -14.1794 168.0915 -138.2513 44.0197 178.474 -0.0839 0.1583 -178.3996 -178.6052 -0.0755 -0.2846 178.2451 -0.824 179.1738 178.6611 -1.3411 0.6922 -179.2255 -178.7942 1.2881 -100.2069 19.5194 140.5201 79.2691 -161.0047 -40.0039 0.4094 -179.5885 178.9484 -1.0495 -0.1531 179.7648 -178.6486 1.2692 -179.6139 2.9568 0.9344 -176.4949 179.3894 -0.6729 -1.1164 178.8213 -0.1356 -179.7002 177.2671 -2.2975 0.4904 -179.7236 -179.4474 0.3385 -177.6912 4.8153 -0.3378 -177.8314 -0.4504 -179.9723 179.1102 -0.4118 0.2678 179.7901 -179.5165 0.0058 122.1685 -120.6793 0.623 -60.2415 56.9107 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 302.3066999999998 AuxInfo=1/0/N:21,13,20,19,17,18,14,15,11,12,8,9,16,7,10,6,5,3,4,2,1/E:(5,6)(7,8)(9,10)(11,12)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.1,19.1,20.3/rA:38SS3O1O1N2C3C3C3C3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1s2;s1;;s6;s6;s2;s7s8;s7s9;s7;s10;s10;s2;s14;s15;s17s18;s16;s20;s8;s9;s11;s12;s14;s15;s13;s13;s13;s16;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.044481 0.000000 1.467018 3.536962 0.000000 1.465149 3.626058 2.488527 0.000000 1.661579 1.585191 2.549741 2.534360 0.000000 1.726551 4.247642 2.610999 2.611891 2.667434 0.000000 4.528072 6.703624 5.202047 5.207316 5.181818 2.801525 0.000000 2.709517 5.016113 2.947022 3.831672 3.540095 1.397921 2.425542 0.000000 2.712977 4.934407 3.879439 3.013499 3.397984 1.398675 2.426566 2.421783 0.000000 3.869004 1.783442 3.660704 4.718057 2.798171 5.104464 7.528762 5.488365 6.105765 0.000000 4.009425 6.210808 4.331657 4.980471 4.730205 2.422199 1.404705 1.396197 2.799313 6.736518 0.000000 4.010593 6.143495 5.013989 4.379039 4.623132 2.421395 1.406325 2.798161 1.395198 7.248852 2.430010 0.000000 6.021161 8.104888 6.655344 6.656813 6.616796 4.294612 1.493120 3.797294 3.790259 8.914165 2.517989 2.507839 0.000000 3.748947 2.806525 3.020525 4.707804 3.249795 4.992087 7.428969 5.153296 6.196607 1.390991 6.451833 7.313810 8.820402 0.000000 5.213767 2.694888 5.041597 6.035295 3.966005 6.345189 8.608299 6.666322 7.278932 1.398874 7.829488 8.357806 9.930120 2.427648 0.000000 3.671210 1.762026 4.075700 3.621568 2.781401 5.205767 7.866449 6.162518 5.794900 2.664909 7.437973 7.134075 9.317357 3.448242 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AuxInfo=1/0/N:21,13,20,19,17,18,14,15,11,12,8,9,16,7,10,6,5,3,4,2,1/E:(5,6)(7,8)(9,10)(11,12)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.1,19.1,20.3/rA:38SS3O1O1N2C3C3C3C3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1s2;s1;;s6;s6;s2;s7s8;s7s9;s7;s10;s10;s2;s14;s15;s17s18;s16;s20;s8;s9;s11;s12;s14;s15;s13;s13;s13;s16;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.156510 0.000000 1.644485 3.582722 0.000000 1.643744 4.025720 2.812288 0.000000 1.901169 1.785226 2.982308 2.922914 0.000000 1.883756 4.486673 2.866304 2.825921 2.832620 0.000000 4.685019 6.976210 5.427747 5.374175 5.283996 2.801499 0.000000 2.834732 5.004245 3.180781 4.088520 3.546972 1.402851 2.467284 0.000000 2.830597 5.387237 4.074913 3.063128 3.627122 1.403279 2.467331 2.470262 0.000000 4.012426 1.906004 3.646473 5.225139 3.137337 5.219101 7.564263 5.280572 6.409378 0.000000 4.147244 6.273728 4.554331 5.205267 4.745393 2.410749 1.420111 1.412612 2.834307 6.555476 0.000000 4.143901 6.578546 5.211563 4.453892 4.803383 2.410460 1.420415 2.833961 1.412033 7.484088 2.444139 0.000000 6.203230 8.400602 6.898165 6.839800 6.720579 4.319618 1.518262 3.858300 3.856014 8.940370 2.554844 2.551866 0.000000 3.955825 2.921079 3.025149 5.206832 3.751748 5.187362 7.545190 5.111686 6.494320 1.408658 6.422157 7.557084 8.929445 0.000000 5.286800 2.801828 4.995531 6.524322 4.122688 6.295887 8.401109 6.216528 7.456036 1.411076 7.365438 8.425687 9.682795 2.474085 0.000000 3.666729 1.878293 3.866582 3.925851 3.071698 5.420380 8.147744 6.155586 6.219646 2.872791 7.513550 7.564452 9.639455 3.396579 3.882378 0.000000 5.237276 4.215771 4.108128 6.536719 5.076522 6.282375 8.405853 5.959640 7.646069 2.418838 7.159382 8.599285 9.701117 1.415065 2.832660 4.665970 0.000000 6.299982 4.140679 5.710286 7.623142 5.359837 7.222699 9.180975 6.928979 8.476236 2.430305 8.015389 9.370438 10.398307 2.849805 1.415070 5.031396 2.453540 0.000000 6.277609 4.698632 5.343650 7.626407 5.752406 7.216012 9.183267 6.815147 8.559528 2.796038 7.921887 9.448486 10.407304 2.459610 2.449017 5.350243 1.415412 1.414175 0.000000 3.502991 2.851200 3.915057 3.185089 3.396382 5.308733 8.065043 6.272365 5.895456 4.056866 7.602471 7.297087 9.567351 4.353044 5.178592 1.349909 5.663886 6.318141 6.519631 0.000000 4.756260 4.278704 4.970538 4.124947 4.894235 6.574137 9.325477 7.573351 7.076484 5.256469 8.902865 8.488163 10.826593 5.381410 6.326122 2.515707 6.554849 7.345761 7.441839 1.510600 0.000000 2.943440 4.713479 2.768367 4.425285 3.573081 2.173378 3.466880 1.094554 3.453253 4.611004 2.195221 3.928121 4.748376 4.284588 5.519122 5.875187 4.989067 6.080403 5.847125 6.164351 7.457084 0.000000 2.927751 5.398104 4.358040 2.577879 3.705594 2.168838 3.470001 3.449879 1.094587 6.660417 3.928265 2.199683 4.749825 6.815949 7.755751 5.984649 8.068426 8.874372 9.011315 5.463372 6.534998 4.337695 0.000000 5.005829 6.906658 5.160759 6.183938 5.520472 3.406612 2.179694 2.171337 3.930357 6.931534 1.096072 3.438225 2.758843 6.723250 7.621593 8.225231 7.265449 8.103296 7.938978 8.427603 9.739196 2.525383 5.024214 0.000000 5.001091 7.393567 6.168308 5.033964 5.608810 3.406472 2.180307 3.930286 2.170659 8.439389 3.438504 1.096337 2.754098 8.567930 9.372897 8.307745 9.650348 10.370359 10.496245 7.933223 9.057159 5.024379 2.532171 4.345370 0.000000 3.240181 3.072444 2.078468 4.395600 3.537434 4.593934 7.073975 4.645109 5.881388 2.181114 6.010114 6.999351 8.502942 1.096652 3.461596 3.259028 2.197237 3.945577 3.460727 3.907737 4.884918 3.890103 6.156664 6.404504 7.993750 0.000000 5.683497 2.872035 5.679742 6.828897 4.216671 6.618550 8.635709 6.630328 7.651387 2.184563 7.712076 8.594968 9.879633 3.462149 1.095506 4.091140 3.928074 2.186773 3.446064 5.386085 6.566830 6.062422 7.892854 8.013180 9.476417 4.358618 0.000000 6.671158 8.557339 7.497463 7.330429 6.898476 4.815561 2.174259 4.403125 4.294417 9.169901 3.157426 3.005141 1.107206 9.313781 9.793713 9.916432 10.099671 10.545551 10.689259 9.907403 11.223638 5.279564 5.125374 3.319559 3.057787 8.986329 9.876598 0.000000 6.693358 8.857611 7.156626 7.480778 7.261075 4.840882 2.181160 4.088852 4.634529 9.177502 2.685226 3.453230 1.103461 9.059081 9.874660 10.134216 9.687701 10.453569 10.366616 10.142571 11.409076 4.798271 5.606371 2.448891 3.792095 8.664217 10.144703 1.782066 0.000000 6.689580 9.100070 7.434273 7.095812 7.368076 4.840233 2.180421 4.588606 4.138251 9.744508 3.391212 2.760072 1.104539 9.695974 10.566675 10.208257 10.518874 11.324887 11.302966 10.002121 11.179516 5.535127 4.876889 3.691171 2.593145 9.181042 10.770372 1.779575 1.787289 0.000000 4.631246 2.481166 4.569958 4.969767 3.986788 6.377409 9.088660 6.990089 7.255408 2.884317 8.362157 8.581727 10.573481 3.395182 3.652089 1.095350 4.444635 4.645553 4.974897 2.185728 2.850144 6.585647 7.064099 8.996816 9.357159 3.483269 3.891996 10.844243 11.013897 11.184557 0.000000 5.612401 5.090773 4.246412 6.861653 5.782511 6.605143 8.651368 6.205708 7.986702 3.412808 7.366682 8.903442 9.918107 2.171146 3.927924 5.358164 1.095316 3.445823 2.181646 6.202358 6.963799 5.191265 8.440780 7.408582 9.967060 2.523005 5.023300 10.414716 9.825625 10.694487 5.157767 0.000000 7.295805 4.976572 6.777137 8.621440 6.217461 8.133733 9.953070 7.790951 9.355464 3.424958 8.795054 10.191411 11.103164 3.944992 2.176263 5.910643 3.447930 1.095194 2.183585 7.232122 8.240484 6.957725 9.769648 8.819858 11.176752 5.040643 2.515272 11.173575 11.134525 12.068720 5.456981 4.353462 0.000000 7.265695 5.793938 6.227044 8.631196 6.816267 8.127207 9.960415 7.613890 9.493546 3.891693 8.646430 10.322742 11.121493 3.449314 3.441013 6.392556 2.179655 2.177596 1.095659 7.547359 8.396365 6.595917 9.994465 8.552873 11.387886 4.365082 4.351835 11.416895 10.992098 12.035769 5.953662 2.511747 2.513858 0.000000 2.804300 3.005493 3.590092 2.195163 2.924904 4.496800 7.194727 5.602758 4.924837 4.432989 6.866485 6.330642 8.682064 4.712623 5.623040 2.131818 6.093936 6.819833 7.016160 1.101150 2.229898 5.663965 4.411827 7.766336 6.909765 4.141670 5.803052 9.029150 9.315927 9.055837 3.146134 6.603363 7.756708 8.066277 0.000000 5.337926 4.881277 5.803533 4.466765 5.374076 7.050593 9.715769 8.165408 7.361506 6.096480 9.435496 8.755946 11.186311 6.361478 7.099501 3.243409 7.576483 8.202368 8.409436 2.158575 1.106595 8.168318 6.684465 10.334906 9.210546 5.887922 7.206001 11.533173 11.851495 11.478436 3.625799 8.031679 9.050916 9.386748 2.589627 0.000000 4.720189 4.889931 4.761586 3.948891 5.273389 6.508971 9.231882 7.501905 7.000874 5.714871 8.816382 8.398527 10.726388 5.583408 6.904815 3.228188 6.710222 7.836999 7.748831 2.150631 1.106192 7.392855 6.463074 9.649913 8.963048 4.906647 7.275270 11.222092 11.275792 11.012429 3.609892 6.956314 8.796598 8.660900 2.560401 1.775799 0.000000 5.513443 4.552490 5.515092 5.094406 5.499325 7.375673 10.161003 8.265489 7.993988 5.249022 9.633910 9.403834 11.672724 5.365367 6.181395 2.675833 6.390566 7.085413 7.173861 2.188022 1.103242 8.028951 7.521932 10.406709 10.025687 5.016062 6.439888 12.059891 12.206147 12.082560 2.557260 6.801784 7.923326 8.067181 3.146708 1.795011 1.796299 0.000000 0.3664430 0.1564634 0.1232348 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= 241 241 241 242 242 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 14196 NPrTT= 70615 LenC2= 11851 LenP2D= 35621. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 8.61D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 38 MxSgA2= 38. 1 Closed 1 0 1 -1618.84571713416 -1618.73695948036 0.108757653805 -1619.26806739209 -0.531107911731 -1619.45009745866 -0.182030066573 -1619.57675618610 -0.126658727439 -1619.59700743186 -0.020251245762 -1619.59988725284 -0.002879820978 -1619.60087799055 -0.000990737709 -1619.60091256592 -0.000034575371 -1619.60091791164 -0.000005345724 -1619.60082698050 0.000090931140 -1619.60082734778 -0.000000367279 -1619.60082728747 0.000000060313 -1619.60082759734 -0.000000309869 -1619.60082761926 -0.000000021923 -1619.60082762088 -0.000000001623 -1619.60082762098 -0.000000000095 -1619.60082762108 -0.000000000099 -1619.60082762107 0.000000000003 -1619.60082762 19 1.615811026616e+03 -7.706286696375e+03 2.522384138684e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753621. IVT= 224546 IEndB= 224546 NGot= 939524096 MDV= 363660136 LenX= 363660136 LenY= 363592095 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.58703818e-01 9.03162802e-01 6.97001961e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 16 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 0.004118557 0.059476193 0.069803221 0.019414842 0.019313053 0.039720854 0.034099337 0.053870864 -0.157624219 -0.001720157 -0.167909507 0.023567029 -0.058577499 0.023469505 0.040770297 -0.050069425 0.021316961 0.014996005 -0.006184123 0.003983521 0.000557771 0.011581272 0.008409265 -0.012415636 0.006705657 -0.013236896 0.009785947 0.019547751 0.021755890 -0.017887463 -0.000466580 -0.001328558 0.000052741 0.001588681 -0.000976896 -0.001280736 -0.011555142 0.004087973 0.002312154 -0.014964244 -0.010744355 -0.015190768 0.004018736 0.001679306 0.008843694 0.028912286 -0.022986658 -0.004658894 -0.003088058 -0.001050154 -0.006006368 0.007382824 0.005542850 0.000462024 0.006850551 0.007723455 -0.004709437 -0.015109356 -0.018832113 0.003453183 0.007637962 -0.008727734 -0.004541270 0.001510251 -0.001465363 0.000638556 0.001628666 -0.000190738 -0.000844946 -0.002341462 0.003723351 -0.002368104 -0.002945140 -0.002344129 0.003907145 0.002112289 0.002156960 0.004485883 -0.000244728 -0.000170877 0.005110411 -0.000754430 0.000244493 0.004175292 0.000408166 0.002793497 -0.002744034 -0.002944201 -0.003019407 0.000124600 0.004194289 0.002212185 0.000834008 -0.001137456 -0.000087829 -0.003659574 0.003478801 0.002760989 0.002354218 0.002146691 0.003093339 -0.002580792 0.004174266 0.007181694 -0.001037046 -0.002078416 -0.002500370 0.003091734 -0.001823661 -0.001977348 -0.001703394 0.004492206 0.002753588 0.000205911 0.167909507 0.026943830 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1619.70782175816 -1619.70784256770 -0.000020809539 -1619.70784240291 0.000000164792 -1619.70784258737 -0.000000184455 -1619.70784260241 -0.000000015044 -1619.70784260630 -0.000000003888 -1619.70784260680 -0.000000000497 -1619.70784260684 -0.000000000040 -1619.70784260678 0.000000000052 -1619.70784261 9 1.613407594710e+03 -7.568893879895e+03 2.455724809199e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753621. IVT= 224546 IEndB= 224546 NGot= 939524096 MDV= 363660136 LenX= 363660136 LenY= 363592095 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= 33930 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 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 -88.271321 -88.192017 -18.743425 -18.740464 -14.017077 -9.954690 -9.942997 -9.942848 -9.934316 -9.928637 -9.928311 -9.927186 -9.927041 -9.924276 -9.921805 -9.921247 -9.920046 -9.915333 -9.914519 -9.903533 -9.899162 -7.862352 -7.789650 -5.882088 -5.880774 -5.879398 -5.810648 -5.809028 -5.801211 -0.944119 -0.850666 -0.823964 -0.794490 -0.791008 -0.736394 -0.720783 -0.706405 -0.695532 -0.687869 -0.671122 -0.642329 -0.616207 -0.585097 -0.565888 -0.561672 -0.547264 -0.526883 -0.507618 -0.483830 -0.469307 -0.443579 -0.432567 -0.428810 -0.422352 -0.414604 -0.408187 -0.403322 -0.393354 -0.392404 -0.386640 -0.380416 -0.378027 -0.375694 -0.362365 -0.348903 -0.346730 -0.334556 -0.329215 -0.328030 -0.326242 -0.323743 -0.313692 -0.310190 -0.296232 -0.253647 -0.247408 -0.241108 -0.237966 -0.233109 -0.230006 -0.224320 -0.218934 -0.206700 -0.191183 -0.089467 -0.067893 -0.062124 -0.056764 -0.051306 -0.047422 -0.028568 -0.011506 -0.002240 0.009918 0.033510 0.047489 0.084966 0.090543 0.092282 0.096511 0.107457 0.109400 0.117941 0.120878 0.129007 0.133429 0.134914 0.142139 0.147945 0.151429 0.156089 0.160481 0.160971 0.171703 0.176373 0.179528 0.195112 0.198240 0.207338 0.220450 0.234474 0.242494 0.243436 0.245376 0.254997 0.261321 0.264572 0.267607 0.273692 0.285905 0.290108 0.296493 0.302558 0.310693 0.313610 0.321992 0.325683 0.332581 0.334233 0.339058 0.342390 0.346892 0.352270 0.356761 0.361421 0.367805 0.372475 0.375046 0.380823 0.389614 0.390166 0.396940 0.401014 0.406788 0.408434 0.416714 0.420656 0.424529 0.428918 0.433812 0.437548 0.460122 0.475258 0.481990 0.494253 0.499396 0.520340 0.531492 0.541601 0.559731 0.574735 0.578907 0.582148 0.599220 0.602221 0.611215 0.619867 0.626808 0.635546 0.653765 0.670515 0.672481 0.683144 0.697150 0.699241 0.730313 0.739935 0.750284 0.759632 0.774972 0.804563 0.811920 0.822407 0.846019 0.871491 0.885245 0.887246 0.891605 0.905823 0.914664 0.930802 0.952617 0.963174 0.975076 0.978101 0.993958 1.001660 1.012596 1.027550 1.036536 1.037901 1.058375 1.066603 1.074099 1.089650 1.104855 1.137491 1.163263 1.173105 1.175453 1.217870 1.238749 1.265651 1.283451 1.306949 1.330396 1.355930 1.445017 1.456275 1.525492 1.577657 5.072546 5.103027 5.138360 5.143394 5.197130 5.234887 7.372306 7.479242 22.267795 22.289037 22.362249 22.513696 22.520739 22.534172 22.565431 22.591939 22.606542 22.619010 22.647708 22.649065 22.682363 22.691768 22.758800 22.773782 31.381085 41.438734 41.473251 191.609216 191.733620 121.098179 121.096492 29.119416 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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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74108 1.22730 0.97864 1.00452 1.14817 0.60188 1.79780 1.79612 1.79571 0.20988 0.20898 0.20915 0.69977 0.68957 0.68392 0.54928 0.38553 0.39099 0.74113 1.22721 0.97975 1.00478 1.11023 0.81082 1.79324 1.79532 1.80330 0.21024 0.21029 0.20961 0.64958 0.67068 0.76786 0.34409 0.47948 0.70433 1.13283 0.85899 0.97203 1.01764 1.18718 1.20496 0.87788 0.49263 0.50362 0.32521 1.13284 0.85896 0.97442 1.01598 1.22849 0.83992 1.19777 0.51429 0.29987 0.49689 1.16080 0.82942 0.94281 1.02375 0.69065 1.05445 0.85662 0.17492 0.44744 0.35991 1.17445 0.81390 0.75172 0.56785 0.79410 0.89804 0.87815 -0.04305 0.04285 0.14609 1.17446 0.81406 0.76229 0.38592 0.89054 0.86951 0.80075 -0.10421 -0.10343 0.05551 1.17439 0.81405 0.75690 0.52907 0.92226 0.86751 0.82159 0.09986 0.05597 0.19125 1.17440 0.81404 0.75681 0.53799 0.89261 0.91241 0.80643 -0.02457 0.20197 0.17064 1.17449 0.81394 0.74746 0.58257 0.82820 0.84500 0.87731 0.18140 0.07428 -0.01859 1.17440 0.81406 0.75357 0.54570 0.89356 0.89066 0.82446 0.06894 0.21516 0.20202 1.17439 0.81406 0.75265 0.54967 0.90717 0.88029 0.82294 0.14284 0.09007 0.21789 1.17419 0.81433 0.72356 0.73220 0.87874 0.92416 0.93030 0.15645 0.22979 0.23913 1.17442 0.81400 0.76144 0.54675 0.80310 0.90650 0.89445 0.19892 0.16895 -0.05945 1.17441 0.81409 0.75693 0.53602 0.79757 0.85800 0.95049 0.16295 0.01942 0.19809 1.17451 0.81411 0.75365 0.60515 0.87944 0.84876 0.84299 0.21427 0.04619 0.27772 1.17443 0.81414 0.75812 0.52865 0.79367 0.86309 0.94295 0.16412 0.03322 0.16154 1.17443 0.81417 0.75762 0.51614 0.80599 0.88380 0.91169 0.21339 0.16229 -0.03174 1.17444 0.81417 0.75875 0.52936 0.79301 0.87993 0.92343 0.18625 0.12301 0.03732 1.17451 0.81413 0.76867 0.47278 0.95964 0.89396 0.70933 0.08319 -0.06462 0.19131 1.17421 0.81437 0.72770 0.72215 0.91468 0.88527 0.92647 0.19128 0.16469 0.21409 0.50864 0.21822 0.50663 0.20899 0.51512 0.24624 0.51470 0.24601 0.49733 0.16780 0.51274 0.22959 0.50608 0.25408 0.51042 0.26266 0.50870 0.26079 0.50571 0.21753 0.51407 0.24457 0.51460 0.24777 0.51484 0.24991 0.49782 0.20102 0.50492 0.25958 0.50389 0.24561 0.51014 0.26827 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 S S 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 0.881709 0.488060 -0.572955 -0.559434 -0.540787 -0.024118 0.454620 -0.232861 -0.242735 -0.106068 -0.382545 -0.351979 -0.802855 -0.209089 -0.267985 -0.456783 -0.233920 -0.207783 -0.219667 -0.002903 -0.734917 0.273134 0.284382 0.238638 0.239287 0.334867 0.257677 0.239845 0.226922 0.230503 0.276757 0.241365 0.237634 0.235243 0.301156 0.235502 0.250498 0.221585 0.00000 8.16306350e-01 1.34171418e+00 1.18933978e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0748 3.4103 0.3023 4.0033 -100.1363 -129.1345 -140.7289 -2.8581 -4.8214 -8.1064 23.1969 -5.8012 -17.3956 -2.8581 -4.8214 -8.1064 -141.9274 8.3962 55.4849 36.2300 29.4433 42.2764 -9.4834 17.9646 18.6656 1.6211 -7359.9718 -2822.9993 -1033.9514 -146.7519 244.8210 -111.8081 279.0869 278.4215 280.6977 -1531.9299 -1492.7327 -624.1762 31.5829 82.2446 27.5363 0 -1619.7078426 9.702E-9 7.408E-6 17.246317,-4.3130869,-12.9332302,-2.124896,-3.5845658,-6.0269129 C01 [X(C16H17N1O2S2)] 0.8163063 1.3417142 0.118934 @ -0.000008834 -0.000021344 -0.000001247 -0.000016608 0.000008070 0.000008006 0.000003573 -0.000001401 -0.000003250 0.000002550 0.000016324 -0.000004600 0.000009443 0.000007423 0.000004352 0.000010522 0.000020905 -0.000011355 0.000006056 0.000023209 -0.000022681 0.000009074 -0.000018796 0.000004561 -0.000018409 -0.000002933 0.000012438 -0.000000992 -0.000000981 0.000004281 -0.000021071 -0.000003102 0.000011083 0.000011495 -0.000020477 0.000007407 -0.000003971 -0.000008789 -0.000007463 0.000003318 -0.000002288 -0.000003302 -0.000002898 0.000002151 0.000000098 0.000012967 -0.000015114 -0.000007125 -0.000001197 -0.000002801 0.000000646 0.000002286 -0.000000589 -0.000000774 0.000000451 0.000001415 0.000002196 -0.000005820 0.000003378 0.000002223 0.000000906 -0.000001743 0.000002145 -0.000000606 0.000002242 -0.000001241 0.000002697 0.000000728 -0.000003031 0.000003518 0.000000692 -0.000003347 -0.000002666 0.000004023 -0.000002707 -0.000001235 0.000001619 0.000001687 -0.000000068 -0.000000890 0.000000378 0.000000296 0.000004687 0.000001305 -0.000001460 0.000002522 0.000001895 0.000005919 0.000000859 -0.000000850 -0.000001609 0.000001692 0.000001873 0.000001544 -0.000000362 0.000000484 -0.000000012 -0.000000088 0.000000624 0.000000948 -0.000000714 0.000000424 0.000001231 0.000000236 0.000001978 -0.000001258 -0.000000500 0.000000055 0.000000162 0.000000719 0.000000360 -0.000000241 0.000000019 0.000002473 302.3066999999998 AuxInfo=1/0/N:21,13,20,19,17,18,14,15,11,12,8,9,16,7,10,6,5,3,4,2,1/E:(5,6)(7,8)(9,10)(11,12)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.1,19.1,20.3/rA:38SS3O1O1N2C3C3C3C3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1s2;s1;;s6;s6;s2;s7s8;s7s9;s7;s10;s10;s2;s14;s15;s17s18;s16;s20;s8;s9;s11;s12;s14;s15;s13;s13;s13;s16;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000264198 EM64L-G09RevD.01 27-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C16H17NO2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 302.3066999999998 0 1 AuxInfo=1/0/N:21,13,20,19,17,18,14,15,11,12,8,9,16,7,10,6,5,3,4,2,1/E:(5,6)(7,8)(9,10)(11,12)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.1,19.1,20.3/rA:38SS3O1O1N2C3C3C3C3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1s2;s1;;s6;s6;s2;s7s8;s7s9;s7;s10;s10;s2;s14;s15;s17s18;s16;s20;s8;s9;s11;s12;s14;s15;s13;s13;s13;s16;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14221.inp" -scrdir="/scratch/" chk=000264198-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 000264198 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 32 32 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 31.9720718 31.9720718 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000144 0.000037 0.105886 0.028062 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.960595e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1880.0537066611 260 596 260 84 84 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 38 38 38 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 0 302.3066999999998 AuxInfo=1/0/N:21,13,20,19,17,18,14,15,11,12,8,9,16,7,10,6,5,3,4,2,1/E:(5,6)(7,8)(9,10)(11,12)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.1,19.1,20.3/rA:38SS3O1O1N2C3C3C3C3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1s2;s1;;s6;s6;s2;s7s8;s7s9;s7;s10;s10;s2;s14;s15;s17s18;s16;s20;s8;s9;s11;s12;s14;s15;s13;s13;s13;s16;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.156510 0.000000 1.644485 3.582721 0.000000 1.643743 4.025719 2.812287 0.000000 1.901169 1.785226 2.982307 2.922914 0.000000 1.883757 4.486673 2.866305 2.825921 2.832620 0.000000 4.685019 6.976210 5.427747 5.374174 5.283996 2.801499 0.000000 2.834733 5.004245 3.180782 4.088520 3.546971 1.402851 2.467284 0.000000 2.830597 5.387237 4.074913 3.063127 3.627122 1.403279 2.467331 2.470262 0.000000 4.012427 1.906004 3.646473 5.225139 3.137336 5.219101 7.564263 5.280572 6.409378 0.000000 4.147244 6.273728 4.554332 5.205266 4.745393 2.410749 1.420111 1.412613 2.834307 6.555476 0.000000 4.143901 6.578546 5.211563 4.453892 4.803383 2.410460 1.420415 2.833961 1.412033 7.484089 2.444139 0.000000 6.203230 8.400602 6.898165 6.839799 6.720578 4.319617 1.518262 3.858299 3.856014 8.940370 2.554844 2.551866 0.000000 3.955825 2.921079 3.025149 5.206832 3.751748 5.187362 7.545190 5.111686 6.494320 1.408658 6.422157 7.557084 8.929444 0.000000 5.286801 2.801828 4.995530 6.524322 4.122689 6.295887 8.401109 6.216528 7.456036 1.411076 7.365439 8.425687 9.682795 2.474085 0.000000 3.666729 1.878293 3.866582 3.925852 3.071698 5.420381 8.147744 6.155586 6.219646 2.872791 7.513550 7.564453 9.639455 3.396579 3.882378 0.000000 5.237277 4.215770 4.108128 6.536719 5.076522 6.282375 8.405854 5.959641 7.646069 2.418838 7.159383 8.599285 9.701117 1.415064 2.832659 4.665969 0.000000 6.299983 4.140679 5.710286 7.623142 5.359837 7.222700 9.180975 6.928979 8.476236 2.430305 8.015390 9.370438 10.398306 2.849805 1.415070 5.031396 2.453540 0.000000 6.277609 4.698631 5.343650 7.626406 5.752406 7.216012 9.183267 6.815146 8.559528 2.796037 7.921888 9.448486 10.407303 2.459609 2.449017 5.350242 1.415412 1.414175 0.000000 3.502991 2.851200 3.915056 3.185089 3.396381 5.308734 8.065043 6.272365 5.895456 4.056866 7.602471 7.297086 9.567351 4.353044 5.178592 1.349910 5.663885 6.318141 6.519630 0.000000 4.756260 4.278704 4.970537 4.124947 4.894234 6.574137 9.325477 7.573351 7.076483 5.256468 8.902865 8.488163 10.826592 5.381410 6.326122 2.515707 6.554848 7.345761 7.441839 1.510600 0.000000 2.943440 4.713478 2.768367 4.425284 3.573080 2.173378 3.466881 1.094555 3.453253 4.611003 2.195222 3.928122 4.748376 4.284588 5.519122 5.875186 4.989067 6.080403 5.847124 6.164351 7.457083 0.000000 2.927750 5.398104 4.358040 2.577878 3.705593 2.168838 3.470002 3.449879 1.094587 6.660417 3.928265 2.199683 4.749825 6.815949 7.755751 5.984649 8.068426 8.874372 9.011314 5.463371 6.534998 4.337695 0.000000 5.005829 6.906657 5.160759 6.183937 5.520471 3.406611 2.179694 2.171337 3.930357 6.931533 1.096072 3.438226 2.758843 6.723249 7.621593 8.225231 7.265449 8.103295 7.938977 8.427603 9.739196 2.525383 5.024215 0.000000 5.001091 7.393567 6.168308 5.033964 5.608810 3.406472 2.180306 3.930286 2.170659 8.439389 3.438504 1.096337 2.754098 8.567930 9.372897 8.307746 9.650348 10.370360 10.496245 7.933224 9.057159 5.024379 2.532171 4.345370 0.000000 3.240182 3.072444 2.078467 4.395599 3.537434 4.593935 7.073975 4.645109 5.881388 2.181114 6.010115 6.999351 8.502942 1.096653 3.461596 3.259028 2.197238 3.945578 3.460727 3.907737 4.884917 3.890102 6.156664 6.404505 7.993751 0.000000 5.683497 2.872035 5.679741 6.828897 4.216671 6.618550 8.635709 6.630328 7.651387 2.184563 7.712077 8.594969 9.879633 3.462149 1.095506 4.091140 3.928074 2.186773 3.446064 5.386084 6.566829 6.062421 7.892854 8.013180 9.476418 4.358618 0.000000 6.671158 8.557339 7.497463 7.330429 6.898476 4.815560 2.174259 4.403125 4.294418 9.169901 3.157426 3.005141 1.107205 9.313781 9.793713 9.916432 10.099672 10.545551 10.689259 9.907403 11.223638 5.279564 5.125374 3.319559 3.057788 8.986330 9.876599 0.000000 6.693358 8.857610 7.156626 7.480777 7.261074 4.840881 2.181159 4.088851 4.634529 9.177501 2.685226 3.453229 1.103461 9.059080 9.874660 10.134216 9.687700 10.453568 10.366616 10.142571 11.409075 4.798271 5.606371 2.448891 3.792095 8.664217 10.144703 1.782066 0.000000 6.689579 9.100070 7.434273 7.095811 7.368076 4.840233 2.180421 4.588605 4.138251 9.744508 3.391212 2.760072 1.104539 9.695974 10.566675 10.208257 10.518875 11.324887 11.302966 10.002121 11.179515 5.535128 4.876889 3.691172 2.593145 9.181042 10.770373 1.779575 1.787289 0.000000 4.631246 2.481166 4.569957 4.969767 3.986787 6.377409 9.088659 6.990089 7.255407 2.884317 8.362157 8.581727 10.573481 3.395182 3.652089 1.095349 4.444635 4.645554 4.974897 2.185728 2.850143 6.585646 7.064098 8.996816 9.357159 3.483269 3.891995 10.844243 11.013897 11.184557 0.000000 5.612401 5.090772 4.246413 6.861653 5.782511 6.605143 8.651368 6.205708 7.986703 3.412808 7.366682 8.903443 9.918107 2.171146 3.927924 5.358163 1.095316 3.445823 2.181645 6.202358 6.963799 5.191265 8.440780 7.408582 9.967061 2.523005 5.023300 10.414716 9.825625 10.694487 5.157767 0.000000 7.295806 4.976572 6.777137 8.621440 6.217461 8.133733 9.953070 7.790951 9.355465 3.424958 8.795055 10.191411 11.103164 3.944992 2.176263 5.910642 3.447930 1.095194 2.183586 7.232123 8.240484 6.957725 9.769648 8.819858 11.176752 5.040644 2.515272 11.173575 11.134525 12.068720 5.456981 4.353462 0.000000 7.265696 5.793938 6.227044 8.631196 6.816268 8.127207 9.960416 7.613890 9.493547 3.891693 8.646430 10.322742 11.121493 3.449314 3.441013 6.392556 2.179655 2.177596 1.095660 7.547360 8.396365 6.595917 9.994466 8.552873 11.387887 4.365082 4.351835 11.416896 10.992098 12.035769 5.953662 2.511746 2.513859 0.000000 2.804301 3.005493 3.590092 2.195164 2.924904 4.496801 7.194727 5.602758 4.924837 4.432989 6.866486 6.330642 8.682064 4.712623 5.623040 2.131818 6.093935 6.819833 7.016159 1.101149 2.229897 5.663965 4.411827 7.766337 6.909766 4.141670 5.803052 9.029150 9.315927 9.055837 3.146133 6.603363 7.756708 8.066277 0.000000 5.337926 4.881277 5.803532 4.466766 5.374075 7.050594 9.715769 8.165408 7.361506 6.096480 9.435496 8.755946 11.186310 6.361478 7.099501 3.243409 7.576482 8.202368 8.409435 2.158575 1.106595 8.168318 6.684465 10.334906 9.210546 5.887922 7.206000 11.533174 11.851495 11.478436 3.625798 8.031679 9.050916 9.386747 2.589627 0.000000 4.720189 4.889932 4.761586 3.948891 5.273389 6.508972 9.231883 7.501905 7.000874 5.714871 8.816382 8.398527 10.726388 5.583408 6.904816 3.228189 6.710222 7.837000 7.748831 2.150632 1.106192 7.392855 6.463074 9.649913 8.963049 4.906647 7.275270 11.222092 11.275792 11.012430 3.609892 6.956314 8.796599 8.660900 2.560401 1.775799 0.000000 5.513444 4.552490 5.515092 5.094407 5.499325 7.375674 10.161004 8.265489 7.993989 5.249023 9.633911 9.403835 11.672725 5.365367 6.181396 2.675833 6.390566 7.085414 7.173861 2.188023 1.103243 8.028951 7.521932 10.406710 10.025688 5.016062 6.439888 12.059892 12.206147 12.082561 2.557260 6.801784 7.923326 8.067181 3.146708 1.795011 1.796300 0.000000 C16H17NO2S2 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 0 302.3066999999998 AuxInfo=1/0/N:21,13,20,19,17,18,14,15,11,12,8,9,16,7,10,6,5,3,4,2,1/E:(5,6)(7,8)(9,10)(11,12)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.1,19.1,20.3/rA:38SS3O1O1N2C3C3C3C3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1s2;s1;;s6;s6;s2;s7s8;s7s9;s7;s10;s10;s2;s14;s15;s17s18;s16;s20;s8;s9;s11;s12;s14;s15;s13;s13;s13;s16;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3664430 0.1564634 0.1232348 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= 14196 NPrTT= 70615 LenC2= 11851 LenP2D= 35621. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 8.61D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 244 245 245 245 245 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1618.92212526938 -1616.86713946026 2.054985809124 -1618.30541573585 -1.438276275596 -1616.02816294362 2.277252792233 -1619.63732810999 -3.609165166366 -1619.52562663222 0.111701477763 -1619.50470418464 0.020922447583 -1619.69767724879 -0.192973064149 -1619.70634516496 -0.008667916168 -1619.70746260445 -0.001117439488 -1619.70755533356 -0.000092729115 -1619.70758594476 -0.000030611195 -1619.70774901248 -0.000163067726 -1619.70774827166 0.000000740828 -1619.70774915775 -0.000000886090 -1619.70774942699 -0.000000269244 -1619.70774962698 -0.000000199989 -1619.70774963065 -0.000000003677 -1619.70774963221 -0.000000001552 -1619.70774963262 -0.000000000415 -1619.70774963263 -0.000000000010 -1619.70774963272 -0.000000000085 -1619.70774963 22 1.613408077080e+03 -7.568895028925e+03 2.455725495552e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=584754049. IVT= 224974 IEndB= 224974 NGot= 939524096 MDV= 363659708 LenX= 363659708 LenY= 363591667 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= 33930 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523452 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=584540473. 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.48D-14 1.00D-09 XBig12= 5.52D+02 7.54D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.48D-14 1.00D-09 XBig12= 2.78D+02 3.32D+00. 114 vectors produced by pass 2 Test12= 1.48D-14 1.00D-09 XBig12= 1.24D+00 1.45D-01. 114 vectors produced by pass 3 Test12= 1.48D-14 1.00D-09 XBig12= 1.03D-03 2.83D-03. 88 vectors produced by pass 4 Test12= 1.48D-14 1.00D-09 XBig12= 1.49D-07 3.67D-05. 13 vectors produced by pass 5 Test12= 1.48D-14 1.00D-09 XBig12= 1.55D-11 3.22D-07. 3 vectors produced by pass 6 Test12= 1.48D-14 1.00D-09 XBig12= 2.79D-15 4.14D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 560 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 246.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 314.266 -18.118 261.687 4.942 -4.613 164.966 511.492 -85.930 534.467 14.933 -13.537 401.024 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3326.100S 2018-02-27T07:32:49.000+01:00 -88.27131 -88.19201 -18.74341 -18.74046 -14.01706 -9.95470 -9.94298 -9.94284 -9.93432 -9.92863 -9.92832 -9.92718 -9.92705 -9.92428 -9.92179 -9.92126 -9.92003 -9.91532 -9.91450 -9.90353 -9.89916 -7.86234 -7.78964 -5.88208 -5.88076 -5.87939 -5.81064 -5.80902 -5.80120 -0.94411 -0.85066 -0.82396 -0.79448 -0.79101 -0.73639 -0.72078 -0.70640 -0.69553 -0.68786 -0.67112 -0.64232 -0.61621 -0.58509 -0.56589 -0.56166 -0.54727 -0.52688 -0.50762 -0.48384 -0.46930 -0.44357 -0.43257 -0.42880 -0.42236 -0.41460 -0.40819 -0.40332 -0.39336 -0.39240 -0.38663 -0.38041 -0.37802 -0.37569 -0.36236 -0.34891 -0.34672 -0.33455 -0.32921 -0.32802 -0.32624 -0.32374 -0.31369 -0.31018 -0.29623 -0.25365 -0.24741 -0.24111 -0.23796 -0.23311 -0.23000 -0.22431 -0.21892 -0.20670 -0.19117 -0.08946 -0.06789 -0.06213 -0.05676 -0.05131 -0.04742 -0.02856 -0.01150 -0.00223 0.00992 0.03352 0.04750 0.08496 0.09055 0.09230 0.09651 0.10745 0.10940 0.11794 0.12088 0.12901 0.13344 0.13491 0.14214 0.14795 0.15145 0.15609 0.16047 0.16097 0.17171 0.17639 0.17953 0.19512 0.19826 0.20732 0.22046 0.23447 0.24252 0.24345 0.24537 0.25500 0.26132 0.26458 0.26759 0.27372 0.28589 0.29024 0.29651 0.30255 0.31068 0.31364 0.32198 0.32571 0.33260 0.33424 0.33906 0.34237 0.34687 0.35226 0.35673 0.36142 0.36782 0.37248 0.37503 0.38083 0.38969 0.39015 0.39691 0.40096 0.40676 0.40840 0.41674 0.42069 0.42458 0.42894 0.43384 0.43753 0.46007 0.47527 0.48198 0.49426 0.49938 0.52035 0.53150 0.54160 0.55975 0.57475 0.57892 0.58215 0.59924 0.60220 0.61123 0.61987 0.62681 0.63556 0.65382 0.67053 0.67250 0.68313 0.69717 0.69923 0.73031 0.73996 0.75029 0.75961 0.77496 0.80456 0.81191 0.82242 0.84604 0.87151 0.88524 0.88725 0.89160 0.90582 0.91468 0.93079 0.95264 0.96319 0.97511 0.97810 0.99394 1.00165 1.01256 1.02755 1.03653 1.03795 1.05837 1.06661 1.07411 1.08965 1.10484 1.13754 1.16328 1.17312 1.17547 1.21792 1.23874 1.26564 1.28348 1.30695 1.33039 1.35592 1.44502 1.45626 1.52548 1.57766 5.07254 5.10303 5.13837 5.14340 5.19715 5.23488 7.37231 7.47925 22.26779 22.28905 22.36226 22.51369 22.52075 22.53416 22.56544 22.59195 22.60655 22.61900 22.64771 22.64907 22.68237 22.69178 22.75879 22.77380 31.38111 41.43874 41.47326 191.60923 191.73363 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 S S 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 0.881896 0.488096 -0.573021 -0.559466 -0.540868 -0.024065 0.454746 -0.232789 -0.242828 -0.106260 -0.382719 -0.351938 -0.802847 -0.208988 -0.267978 -0.456664 -0.233968 -0.207761 -0.219683 -0.002926 -0.734966 0.273106 0.284387 0.238678 0.239272 0.334844 0.257698 0.239822 0.226907 0.230488 0.276732 0.241411 0.237630 0.235265 0.301155 0.235507 0.250502 0.221595 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 S S O O N C C C C C C C C C C C C C C C C 0.881896 0.488096 -0.573021 -0.559466 -0.540868 -0.024065 0.454746 0.040317 0.041559 -0.106260 -0.144042 -0.112666 -0.105629 0.125856 -0.010280 -0.179932 0.007443 0.029869 0.015582 0.298228 -0.027363 0.00000 8.73361941e-01 -1.18753726e+00 -5.55127542e-01 3.14265996e+02 -1.81184132e+01 2.61686585e+02 4.94190898e+00 -4.61319459e+00 1.64965773e+02 -12.8577 -6.4703 -4.4685 0.0020 0.0023 0.0027 5.9144 9.6538 17.8606 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -9.4422 9.2994 17.2898 25.1473 37.5640 50.4353 69.8380 85.9322 94.5079 117.1639 127.4012 148.3905 154.6467 190.1283 197.6147 220.0471 225.5446 257.3038 272.1603 285.8975 307.2302 324.7360 350.4559 381.2334 390.9142 400.2528 406.3525 416.1911 455.2858 482.3199 501.4076 527.0106 590.1721 605.9565 620.2772 622.6756 648.2426 677.4288 690.1684 710.4366 740.3431 757.2031 771.1431 789.4839 825.3310 848.4619 849.5894 890.7838 929.9636 953.0878 959.5233 959.8161 975.0331 980.4715 983.0681 987.9931 996.6867 1002.7912 1006.5270 1048.4756 1051.5106 1052.9414 1056.0749 1080.2243 1098.9491 1116.3377 1174.2670 1182.2217 1193.9236 1211.8885 1218.0144 1294.7457 1318.7199 1320.2493 1378.4782 1381.2966 1390.1405 1391.0487 1397.6898 1429.9765 1456.2624 1459.4941 1463.4757 1470.8213 1473.9535 1474.5168 1578.4091 1591.0104 1596.7257 1597.1219 1640.1433 2978.0909 2978.9906 3059.7029 3060.4945 3069.2519 3089.5880 3097.6758 3113.9390 3132.2415 3132.3165 3134.4127 3141.9608 3152.4312 3154.5173 3162.1330 3165.1359 3168.4608 1.1516 3.6835 3.6226 4.1748 5.1461 3.1755 3.7612 4.6144 5.1032 2.2044 5.0466 6.4719 7.4524 4.4841 1.4396 3.9741 5.4911 4.5442 7.1095 5.4248 4.4496 5.3076 6.8112 4.3375 8.8288 2.8378 2.8534 9.3542 5.9342 3.7141 6.3636 4.9013 6.2479 6.6764 11.3138 7.3658 6.7334 4.1236 2.3202 3.2581 1.4854 1.5095 6.3388 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