Gaussian 09 GINC-KIMIK2034 CBGUSER 000286442 EM64L-G09RevD.01 27-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 320.30209999999977 0 1 AuxInfo=1/0/N:17,22,20,21,18,19,12,13,9,10,11,8,14,16,15,7,6,5,3,4,2,1/E:(7,8)(9,10)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1/rA:38SSO1O1O1NNC3C3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s1;s1;;s1;s6;s1;s8;s8;;s9s11;s10s11;;s5s7s14;s2s14;s11;s14;s16;s18;s19s20;s2;s9;s10;s6;s12;s13;s7;s17;s17;s17;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21167.inp" -scrdir="/scratch/" chk=000286442.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 000286442 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 16 14 14 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 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 5 6 6 7 7 8 8 9 9 10 10 11 11 11 12 13 14 14 14 16 17 17 17 18 18 19 19 20 20 21 22 22 22 3 4 6 8 16 22 15 7 25 15 28 9 10 12 23 13 24 12 13 17 26 27 15 16 18 19 29 30 31 20 32 21 33 21 34 35 36 37 38 1.447 1.4436 1.7661 1.7182 1.7646 1.8071 1.2198 1.4095 1.042 1.4092 1.03 1.4 1.4009 1.3954 1.0967 1.3937 1.0958 1.4048 1.4068 1.4921 1.0888 1.0882 1.4967 1.3975 1.4014 1.3953 1.0985 1.0992 1.1023 1.3984 1.0904 1.3997 1.0918 1.3992 1.0901 1.0903 1.0939 1.1044 1.0982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 16 1 1 7 6 6 15 1 1 9 8 8 12 8 8 13 12 12 13 9 9 11 10 10 11 15 15 16 5 5 7 2 2 14 11 11 11 29 29 30 14 14 20 16 16 21 18 18 21 19 19 20 2 2 2 36 36 37 1 1 1 1 1 1 2 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 4 6 8 6 8 8 22 7 25 25 15 28 28 9 10 10 12 23 23 13 24 24 13 17 17 11 26 26 11 27 27 16 18 18 7 14 14 14 19 19 29 30 31 30 31 31 20 32 32 21 33 33 21 34 34 20 35 35 36 37 38 37 38 38 121.4376 101.6104 109.4541 106.4864 109.6463 107.0406 103.4106 112.8044 116.33 112.3027 120.0253 111.8071 121.1968 120.2313 120.0684 119.682 120.3026 119.9988 119.6967 120.35 120.0843 119.5628 119.587 120.1766 120.2318 120.0547 119.7518 120.1927 120.0209 119.8633 120.1152 120.8944 119.2818 119.8004 120.6327 125.2376 114.1189 120.118 118.9725 120.7922 112.7571 112.5236 110.4984 107.1563 106.7873 106.7613 119.623 120.2918 120.084 119.3035 120.5003 120.1962 120.2455 119.7804 119.9741 120.2328 119.8218 119.945 111.8862 111.9675 107.5389 108.5904 109.1188 107.6149 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 4 8 8 3 3 4 4 6 6 22 22 16 16 16 1 1 25 25 6 6 28 28 1 1 10 10 1 1 9 9 8 8 23 23 8 8 24 24 13 13 17 17 12 12 17 17 12 12 12 13 13 13 16 16 18 18 15 15 18 18 15 15 16 16 2 2 14 14 14 14 32 32 16 16 33 33 18 18 34 34 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 6 6 6 6 6 6 8 8 8 8 8 8 16 16 22 22 22 7 7 7 7 15 15 15 15 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 17 17 17 17 17 17 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 7 25 7 25 7 25 9 10 9 10 9 10 14 19 36 37 38 15 28 15 28 5 14 5 14 12 23 12 23 13 24 13 24 11 26 11 26 11 27 11 27 9 26 9 26 10 27 10 27 29 30 31 29 30 31 5 7 5 7 2 19 2 19 20 32 20 32 21 33 21 33 21 34 21 34 20 35 20 35 19 35 19 35 -169.5823 -37.715 62.3857 -165.747 -54.8363 77.031 -152.1923 26.2466 -16.677 161.7619 98.4475 -83.1136 74.2604 -109.645 68.8592 -53.3153 -171.3301 116.328 -92.5541 -17.5018 133.6162 -14.7506 166.383 -163.1326 18.0011 178.1938 -1.2892 -0.2511 -179.7342 -178.6412 0.7334 -0.1937 179.1809 0.6075 -179.7216 -179.9079 -0.237 0.2795 179.9952 -179.0984 0.6174 -0.5185 179.8121 -179.7437 0.5869 0.0763 -179.6387 179.3011 -0.414 -153.4957 -32.1464 87.0851 27.2842 148.6334 -92.1351 -78.4816 100.3242 99.7553 -81.439 -5.2082 178.7693 176.564 0.5414 -178.6879 0.9086 -0.4314 179.1651 -176.2727 3.7996 -0.2052 179.867 -0.0075 179.9596 -179.6048 0.3623 -0.2381 179.9759 179.6898 -0.0961 0.3445 -179.8698 -179.6225 0.1632 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 14878 NPrTT= 74428 LenC2= 13019 LenP2D= 40179. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 7.01D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00359 0.00424 0.00482 0.00814 0.00945 0.01286 0.01388 0.01546 0.01557 0.01832 0.01874 0.01995 0.02041 0.02078 0.02088 0.02095 0.02097 0.02105 0.02108 0.02112 0.02117 0.02131 0.02161 0.02214 0.02318 0.02782 0.04154 0.04979 0.05524 0.06529 0.07160 0.07316 0.09519 0.10181 0.10493 0.10598 0.11415 0.14874 0.15638 0.15792 0.15918 0.15942 0.15990 0.16000 0.16001 0.16004 0.16005 0.16009 0.16020 0.16045 0.16063 0.16088 0.16629 0.19001 0.20325 0.21771 0.22004 0.22025 0.22644 0.23277 0.23545 0.24501 0.24607 0.24817 0.24998 0.25148 0.25255 0.25540 0.26827 0.27297 0.29828 0.31917 0.33130 0.33406 0.33453 0.33694 0.33797 0.33897 0.33976 0.34142 0.34271 0.34590 0.34612 0.34769 0.34784 0.34824 0.34961 0.35045 0.39158 0.41232 0.41376 0.41821 0.41834 0.42661 0.43079 0.44763 0.45076 0.45335 0.45719 0.45818 0.45999 0.46306 0.47617 0.49017 0.53549 0.60222 0.91267 0.97767 RFO step: Lambda=-3.07740984D-07. 1 2 3 0.00243708 0.00000245 0.00000000 0.00000111 0.00000018 0.00000018 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 3.08870 3.11691 4.27795 3.57485 3.49502 3.58140 2.39196 2.58619 1.99252 2.70110 1.93402 2.65477 2.65404 2.66860 2.07147 2.66915 2.06905 2.68563 2.68326 2.86831 2.07150 2.07143 2.81477 2.70041 2.69070 2.67336 2.08572 2.08610 2.09255 2.66276 2.07161 2.67064 2.06782 2.66878 2.06891 2.06944 2.07946 2.07532 2.08211 2.11654 1.90393 1.86399 1.68120 1.87204 2.03236 1.75714 1.76489 1.71518 1.83729 2.13945 2.00634 2.09125 2.07301 2.05204 2.15807 2.04855 2.11929 2.11532 2.05388 2.09944 2.12967 2.07197 2.10551 2.10547 2.11943 2.07720 2.08656 2.11446 2.08132 2.08740 2.13486 2.06914 2.07918 2.05682 2.21298 2.01287 2.17006 2.03186 2.07852 1.94767 1.94788 1.93256 1.88782 1.87282 1.87168 2.11443 2.08521 2.08296 2.11578 2.06695 2.10045 2.08689 2.09384 2.10246 2.09105 2.09101 2.10110 1.91519 1.89370 1.84319 1.95397 1.91915 1.93516 2.30728 -2.10063 0.10422 1.97949 -1.86563 0.00963 -2.87288 0.25661 -0.57918 2.55030 1.27895 -1.87475 1.38963 -1.83261 0.98368 -1.15619 3.05140 1.47926 -1.33940 -0.29867 -3.11733 0.08911 -3.08455 2.89266 -0.28099 3.12340 -0.01035 -0.00530 -3.13905 -3.12559 -0.00487 0.00325 3.12397 0.00347 -3.13692 3.13724 -0.00315 0.00072 3.13914 -3.11961 0.01881 0.00018 3.14056 -3.11821 0.02216 -0.00235 -3.14076 3.11605 -0.02237 -2.67449 -0.55995 1.52372 0.49074 2.60529 -1.59423 -0.68284 2.49416 2.46096 -0.64523 -0.04592 -3.10485 3.09346 0.03452 3.11963 -0.05865 -0.01984 3.08508 -3.08919 0.05186 -0.02380 3.11725 -0.00647 3.13180 -3.11143 0.02684 -0.00253 -3.13611 3.13962 0.00604 0.01775 -3.13190 -3.12051 0.01303 -0.00002 -0.00012 -0.00004 0.00014 0.00001 0.00004 0.00016 0.00007 -0.00001 -0.00013 -0.00002 -0.00002 -0.00003 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00004 -0.00002 0.00003 0.00005 0.00002 -0.00004 0.00003 0.00008 0.00002 -0.00007 0.00001 -0.00004 0.00003 0.00000 -0.00004 0.00004 -0.00002 0.00000 0.00003 -0.00002 0.00001 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-0.00001 -0.00014 -0.00005 -0.00002 -0.00005 0.00028 0.00106 0.00067 0.00083 0.00045 0.00009 -0.00029 -0.00012 -0.00031 0.00032 0.00013 0.00121 0.00102 0.00064 0.00057 0.00219 0.00232 0.00209 0.00065 0.00007 -0.00008 -0.00066 -0.00047 -0.00096 0.00011 -0.00038 -0.00021 -0.00007 0.00000 0.00013 -0.00005 0.00019 -0.00025 -0.00001 0.00025 0.00012 0.00012 -0.00002 0.00027 0.00026 0.00002 0.00001 -0.00024 -0.00010 -0.00021 -0.00008 -0.00003 -0.00002 -0.00006 -0.00005 -0.00177 -0.00176 -0.00180 -0.00174 -0.00173 -0.00177 -0.00067 -0.00015 -0.00083 -0.00030 -0.00096 -0.00088 -0.00081 -0.00073 0.00067 0.00068 0.00051 0.00052 0.00051 0.00030 0.00042 0.00021 0.00003 -0.00001 0.00002 -0.00002 0.00013 -0.00011 0.00034 0.00010 -0.00035 -0.00012 -0.00031 -0.00007 3.08855 3.11654 4.27649 3.57555 3.49518 3.58158 2.39226 2.58649 1.99250 2.70043 1.93398 2.65471 2.65400 2.66866 2.07149 2.66917 2.06905 2.68562 2.68326 2.86834 2.07150 2.07141 2.81480 2.70037 2.69067 2.67327 2.08571 2.08611 2.09255 2.66282 2.07163 2.67072 2.06780 2.66874 2.06891 2.06944 2.07948 2.07533 2.08214 2.11663 1.90323 1.86405 1.68198 1.87248 2.03166 1.75727 1.76534 1.71588 1.83666 2.13958 2.00627 2.09136 2.07309 2.05183 2.15820 2.04847 2.11929 2.11540 2.05382 2.09946 2.12971 2.07201 2.10546 2.10548 2.11942 2.07720 2.08657 2.11445 2.08133 2.08741 2.13500 2.06907 2.07911 2.05710 2.21256 2.01300 2.16982 2.03192 2.07869 1.94768 1.94791 1.93255 1.88780 1.87284 1.87164 2.11441 2.08523 2.08297 2.11568 2.06698 2.10052 2.08694 2.09379 2.10245 2.09104 2.09104 2.10108 1.91518 1.89355 1.84314 1.95395 1.91910 1.93543 2.30834 -2.09996 0.10506 1.97994 -1.86554 0.00934 -2.87300 0.25630 -0.57886 2.55043 1.28016 -1.87373 1.39028 -1.83204 0.98588 -1.15387 3.05350 1.47991 -1.33933 -0.29875 -3.11799 0.08864 -3.08551 2.89278 -0.28137 3.12319 -0.01042 -0.00530 -3.13891 -3.12565 -0.00468 0.00299 3.12396 0.00372 -3.13680 3.13735 -0.00316 0.00099 3.13940 -3.11960 0.01882 -0.00005 3.14046 -3.11842 0.02209 -0.00238 -3.14078 3.11599 -0.02242 -2.67627 -0.56171 1.52192 0.48900 2.60355 -1.59600 -0.68351 2.49401 2.46013 -0.64553 -0.04688 -3.10574 3.09265 0.03380 3.12029 -0.05797 -0.01932 3.08560 -3.08869 0.05216 -0.02338 3.11746 -0.00644 3.13179 -3.11141 0.02682 -0.00240 -3.13621 3.13996 0.00614 0.01739 -3.13202 -3.12082 0.01295 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000155 0.000028 0.009395 0.002437 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.132028e-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 1 1 1 1 2 2 5 6 6 7 7 8 8 9 9 10 10 11 11 11 12 13 14 14 14 16 17 17 17 18 18 19 19 20 20 21 22 22 22 3 4 6 8 16 22 15 7 25 15 28 9 10 12 23 13 24 12 13 17 26 27 15 16 18 19 29 30 31 20 32 21 33 21 34 35 36 37 38 1.6345 1.6494 2.2638 1.8917 1.8495 1.8952 1.2658 1.3686 1.0544 1.4294 1.0234 1.4048 1.4045 1.4122 1.0962 1.4125 1.0949 1.4212 1.4199 1.5178 1.0962 1.0962 1.4895 1.429 1.4239 1.4147 1.1037 1.1039 1.1073 1.4091 1.0962 1.4132 1.0942 1.4123 1.0948 1.0951 1.1004 1.0982 1.1018 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 16 1 1 7 6 6 15 1 1 9 8 8 12 8 8 13 12 12 13 9 9 11 10 10 11 15 15 16 5 5 7 2 2 14 11 11 11 29 29 30 14 14 20 16 16 21 18 18 21 19 19 20 2 2 2 36 36 37 1 1 1 1 1 1 2 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 4 6 8 6 8 8 22 7 25 25 15 28 28 9 10 10 12 23 23 13 24 24 13 17 17 11 26 26 11 27 27 16 18 18 7 14 14 14 19 19 29 30 31 30 31 31 20 32 32 21 33 33 21 34 34 20 35 35 36 37 38 37 38 38 121.2688 109.087 106.799 96.3256 107.2601 116.4454 100.6765 101.1206 98.2724 105.2687 122.5814 114.9549 119.8198 118.7746 117.5731 123.6483 117.373 121.4263 121.1991 117.6788 120.2889 122.0211 118.7153 120.6368 120.6343 121.4343 119.0145 119.5511 121.1496 119.2509 119.5993 122.3185 118.5532 119.1282 117.8473 126.7941 115.3291 124.3351 116.4167 119.0904 111.5933 111.6052 110.7276 108.1639 107.3047 107.2391 121.1481 119.4739 119.3451 121.2255 118.4275 120.347 119.5697 119.968 120.462 119.8083 119.8062 120.384 109.7323 108.5008 105.6068 111.9544 109.9592 110.8765 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 3 4 4 8 8 3 3 4 4 6 6 22 22 16 16 16 1 1 25 25 6 6 28 28 1 1 10 10 1 1 9 9 8 8 23 23 8 8 24 24 13 13 17 17 12 12 17 17 12 12 12 13 13 13 16 16 18 18 15 15 18 18 15 15 16 16 2 2 14 14 14 14 32 32 16 16 33 33 18 18 34 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 6 6 6 6 6 6 8 8 8 8 8 8 16 16 22 22 22 7 7 7 7 15 15 15 15 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 17 17 17 17 17 17 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 7 25 7 25 7 25 9 10 9 10 9 10 14 19 36 37 38 15 28 15 28 5 14 5 14 12 23 12 23 13 24 13 24 11 26 11 26 11 27 11 27 9 26 9 26 10 27 10 27 29 30 31 29 30 31 5 7 5 7 2 19 2 19 20 32 20 32 21 33 21 33 21 34 21 34 20 35 20 35 19 35 19 132.1977 -120.3575 5.9716 113.4164 -106.8929 0.5519 -164.6036 14.7024 -33.1846 146.1215 73.2785 -107.4155 79.6201 -105.0007 56.361 -66.2449 174.8325 84.7554 -76.7418 -17.1125 -178.6098 5.1054 -176.7318 165.7375 -16.0997 178.9575 -0.5931 -0.3035 -179.8542 -179.0833 -0.2792 0.186 178.9901 0.1986 -179.7321 179.7503 -0.1803 0.0413 179.8597 -178.7407 1.0777 0.0105 179.9407 -178.6604 1.2699 -0.1345 -179.9523 178.5363 -1.2815 -153.2372 -32.0828 87.3026 28.1175 149.272 -91.3426 -39.1238 142.9049 141.0025 -36.9689 -2.631 -177.8951 177.242 1.978 178.7414 -3.3603 -1.1365 176.7618 -176.9977 2.9712 -1.3637 178.6052 -0.3708 179.4389 -178.2718 1.5379 -0.1447 -179.6857 179.887 0.346 1.0169 -179.4447 -178.7919 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 320.30209999999977 AuxInfo=1/0/N:17,22,20,21,18,19,12,13,9,10,11,8,14,16,15,7,6,5,3,4,2,1/E:(7,8)(9,10)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1/rA:38SSO1O1O1NNC3C3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s1;s1;;s1;s6;s1;s8;s8;;s9s11;s10s11;;s5s7s14;s2s14;s11;s14;s16;s18;s19s20;s2;s9;s10;s6;s12;s13;s7;s17;s17;s17;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.153717 0.000000 1.447021 6.387310 0.000000 1.443621 5.442593 2.521304 0.000000 3.915184 3.460549 4.610627 4.873741 0.000000 1.766126 4.821481 2.498347 2.578826 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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 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 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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 0.74091 1.22756 0.97505 1.00607 1.15356 0.38754 1.79878 1.80062 1.80040 0.20874 0.20781 0.20725 0.73216 0.76350 0.75748 0.40380 0.42918 0.24362 0.74099 1.22742 0.97690 1.00794 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1.17429 0.81380 0.75621 0.37696 0.90470 0.90448 0.82341 -0.06859 -0.18280 0.12247 1.17447 0.81383 0.79049 0.27313 0.88713 0.78623 0.84172 0.10879 0.12705 0.07979 1.17432 0.81382 0.74169 0.64105 0.89905 0.89196 0.83324 0.07405 0.11546 0.21889 1.17415 0.81430 0.72365 0.72971 0.93230 0.88272 0.93869 0.24011 0.14155 0.24808 1.17436 0.81400 0.75441 0.53638 0.91103 0.91967 0.79686 0.00778 0.22860 0.23091 1.17439 0.81400 0.75766 0.51323 0.90415 0.92393 0.79233 -0.05860 0.20080 0.22098 1.17439 0.81414 0.75712 0.51047 0.92833 0.90624 0.78565 0.09844 0.06551 0.18346 1.17440 0.81413 0.75852 0.51510 0.93447 0.89637 0.78559 0.13122 0.00952 0.20026 1.17418 0.81429 0.71880 0.84945 0.94652 0.95877 0.83272 0.23591 0.24844 0.13112 0.50905 0.21339 0.51005 0.22123 0.47507 0.18048 0.51726 0.22696 0.51782 0.23251 0.48482 0.16561 0.51175 0.25828 0.51101 0.25730 0.50701 0.24480 0.51682 0.22603 0.51430 0.21686 0.51721 0.24147 0.51727 0.24156 0.51134 0.22393 0.49921 0.17685 0.50963 0.21877 -4.4092 -5.1201 0.9202 6.8194 -133.7743 -142.2173 -147.2202 -24.0252 9.2254 3.7579 7.2963 -1.1467 -6.1496 -24.0252 9.2254 3.7579 -137.9847 -20.3230 55.5540 -40.0727 -35.8734 11.8342 7.3475 0.0468 35.6262 -0.6087 -5604.8863 -3194.5841 -840.5079 -205.0306 67.1607 -230.0411 56.0376 -45.1964 68.2294 -1525.1651 -1154.2070 -661.3504 41.1439 -13.2092 -27.0435 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 0 320.30209999999977 AuxInfo=1/0/N:22,20,21,18,19,14,16,15,6,7,5,2;17,12,13,9,10,11,8,3,4,1/E:;(2,3)(4,5)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,11.1;2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1,10.3/rA:38S3SO1O1O1N2NC3C3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s6;s1;s8;s8;;s9s11;s10s11;;s5s7s14;s2s14;s11;s14;s16;s18;s19s20;s2;s9;s10;s6;s12;s13;s7;s17;s17;s17;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.314879 0.000000 1.634472 6.912562 0.000000 1.649395 4.327598 2.861928 0.000000 3.683869 3.192207 5.221255 3.611256 0.000000 2.263793 5.403696 3.196273 2.944155 2.759651 0.000000 2.862307 4.532234 4.043859 2.730033 2.309871 1.368555 0.000000 1.891727 5.225848 2.835029 2.854948 3.911105 3.538043 4.165623 0.000000 2.847938 4.180528 4.113833 3.177777 3.474293 4.120336 4.400957 1.404843 0.000000 2.830323 6.563768 3.052094 4.058957 5.131591 4.446475 5.320916 1.404455 2.476404 0.000000 4.691002 6.277722 5.382764 5.416174 5.599752 6.065093 6.655222 2.799475 2.471282 2.466992 0.000000 4.155695 4.860899 5.224309 4.548670 4.488660 5.395474 5.735196 2.406673 1.412161 2.833609 1.421172 0.000000 4.146335 6.994492 4.450501 5.197183 5.851094 5.646312 6.460219 2.410488 2.840142 1.412453 1.419918 2.444377 0.000000 4.650844 2.905852 6.084260 3.746936 2.465622 3.755316 2.466454 5.493526 5.096309 6.854784 7.506622 6.260427 7.742896 0.000000 3.539166 3.280115 5.008494 3.110903 1.265773 2.454135 1.429359 4.316267 4.082035 5.609462 6.413811 5.290884 6.528227 1.489511 0.000000 5.364114 1.849483 6.883018 4.243685 3.107468 4.914669 3.718145 5.880917 5.183831 7.279366 7.531205 6.171710 7.992987 1.428994 2.556672 0.000000 6.208407 7.246169 6.844875 6.877905 6.837297 7.524251 8.095872 4.317089 3.859432 3.856538 1.517846 2.553840 2.552732 8.783567 7.745219 8.676634 0.000000 5.435836 4.206284 6.663032 4.533942 3.624425 4.243251 2.896305 6.583963 6.369051 7.901267 8.793346 7.597935 8.906541 1.423855 2.504682 2.459718 10.117789 0.000000 6.578543 2.783882 8.021448 5.295123 4.489121 6.133319 4.846626 7.190612 6.487325 8.594620 8.817654 7.437402 9.311683 2.451344 3.835260 1.414683 9.919789 2.810218 0.000000 6.648585 4.693612 7.846747 5.545612 4.864002 5.621604 4.265007 7.781168 7.470452 9.131506 9.915942 8.656176 10.107804 2.467466 3.811437 2.848704 11.198281 1.409072 2.444591 0.000000 7.143928 4.125991 8.456002 5.868541 5.214336 6.436474 5.074678 8.042930 7.518628 9.437499 9.924596 8.583772 10.286799 2.842517 4.330937 2.464038 11.107257 2.438031 1.413244 1.412260 0.000000 6.202572 1.895193 7.835002 5.617062 3.137832 5.847957 5.131253 5.864684 4.737440 7.081429 6.481693 5.133817 7.328805 3.620576 3.725726 2.882897 7.265502 4.863924 3.782054 5.438636 4.990819 0.000000 2.976127 3.110024 4.475883 2.796527 2.797498 3.934258 3.871904 2.186561 1.096173 3.466521 3.468173 2.190785 3.936270 4.140065 3.306129 4.109525 4.743410 5.464809 5.400142 6.493894 6.463883 3.839379 0.000000 2.925245 7.390733 2.549771 4.343740 5.732614 4.503975 5.530635 2.173114 3.457339 1.094894 3.468897 3.928058 2.198592 7.345829 6.071447 7.917491 4.749281 8.254495 9.213299 9.510566 9.939294 7.965895 4.355078 0.000000 2.631230 5.203713 3.715644 3.446937 2.243413 1.054395 1.935125 3.322271 3.731353 4.193769 5.523737 4.862918 5.222400 3.910073 2.445457 4.953738 6.912337 4.608591 6.271478 6.009494 6.722574 5.347324 3.612032 4.408247 0.000000 5.015097 4.516373 6.208632 5.158857 4.696916 6.085096 6.242123 3.402062 2.167369 3.929797 2.181296 1.096191 3.438891 6.361798 5.563322 6.051349 2.758015 7.759007 7.240521 8.714680 8.486098 4.632103 2.511770 5.024192 5.504616 0.000000 5.000422 8.085568 5.022271 6.151773 6.863353 6.476252 7.394287 3.406304 3.936295 2.170172 2.180660 3.439384 1.096153 8.796526 7.546354 9.082275 2.757561 9.929541 10.403945 11.152076 11.364475 8.372662 5.032415 2.528836 6.061206 4.347150 0.000000 3.139072 4.921579 4.095966 2.691638 3.219612 2.025397 1.023438 4.710290 5.030149 5.852750 7.333142 6.416278 7.072675 2.633862 2.131989 3.881178 8.803783 2.685314 4.798186 3.918289 4.822512 5.773353 4.471719 5.963311 2.846207 6.938185 7.991838 0.000000 6.700514 8.200418 7.155669 7.567256 7.480012 7.944206 8.660096 4.840066 4.624387 4.105339 2.180617 3.435494 2.709933 9.552557 8.415824 9.554494 1.103714 10.849991 10.839402 11.992910 11.986663 8.129174 5.583608 4.830240 7.303117 3.764030 2.499319 9.392097 0.000000 6.706403 6.982707 7.533353 7.264708 6.737719 7.802203 8.268284 4.839782 4.117488 4.612215 2.180922 2.727029 3.422426 8.714903 7.742636 8.507893 1.103918 10.088822 9.724098 11.127730 10.962610 6.773401 4.834175 5.575767 7.099104 2.530079 3.743645 9.035899 1.787866 0.000000 6.661074 7.575280 7.228870 7.181261 7.530601 8.196381 8.700358 4.808447 4.336581 4.354159 2.172502 3.063736 3.091725 9.289619 8.349750 9.077963 1.107332 10.631399 10.247546 11.642760 11.466126 7.779247 5.171558 5.204979 7.676686 3.161493 3.210978 9.328683 1.780856 1.780270 0.000000 5.358630 5.086697 6.420732 4.708519 3.829336 3.839478 2.619528 6.677625 6.664778 7.906431 9.035021 7.943891 8.998706 2.182919 2.699300 3.452128 10.410610 1.096249 3.906006 2.168239 3.428565 5.610693 5.878334 8.135678 4.303040 8.223716 9.969656 2.335149 11.057896 10.440091 10.985355 0.000000 7.264134 2.845154 8.731129 5.925932 5.205019 7.031480 5.794973 7.686166 6.841583 9.077964 9.055190 7.647520 9.677296 3.436089 4.713323 2.161605 10.045612 3.904414 1.094242 3.438980 2.181112 3.858717 5.748161 9.771747 7.110559 7.315361 10.772333 5.779036 11.020139 9.788513 10.292423 5.000214 0.000000 7.382270 5.788160 8.450993 6.328194 5.770443 6.225712 4.916445 8.652915 8.441850 9.970802 10.892394 9.665082 11.009985 3.456177 4.678028 3.943393 12.205760 2.173775 3.440370 1.094819 2.181930 6.480787 7.498181 10.270472 6.695271 9.766094 12.033552 4.449361 12.974005 12.160843 12.662287 2.493330 4.349791 0.000000 8.163186 4.956999 9.437520 6.823527 6.294803 7.502256 6.136537 9.067755 8.516319 10.464656 10.905329 9.548215 11.300220 3.937557 5.425953 3.450614 12.055743 3.434159 2.176021 2.181330 1.095099 5.806407 7.450368 10.968308 7.812686 9.399668 12.381290 5.820121 12.963250 11.890432 12.369802 4.337199 2.510446 2.521220 0.000000 7.104490 2.492160 8.735416 6.423182 3.864238 6.553063 5.703422 6.908497 5.817606 8.147483 7.576884 6.231715 8.423726 3.860053 4.274436 3.016478 8.326009 4.891278 3.559127 5.235278 4.668550 1.100401 4.887959 9.005795 6.099944 5.699161 9.466086 6.272036 9.185536 7.787235 8.831047 5.694962 3.540742 6.219038 5.359383 0.000000 5.683371 2.473602 7.290894 5.339476 2.315958 5.075156 4.486863 5.392530 4.406999 6.567946 6.161799 4.893866 6.882317 3.376010 3.127567 3.090615 7.034316 4.609830 4.209004 5.417461 5.254271 1.098211 3.604736 7.396589 4.470749 4.564460 7.904009 5.254443 7.800015 6.589998 7.675969 5.175972 4.534734 6.417511 6.175159 1.822243 0.000000 6.617253 2.435015 8.226832 6.118903 3.847532 6.516695 5.946820 5.968583 4.701360 7.076411 6.097606 4.791606 7.112034 4.629782 4.595208 3.833201 6.682614 5.922512 4.678827 6.493429 5.964149 1.101808 3.936603 8.044755 5.934809 4.095743 8.117673 6.627798 7.571973 6.079101 7.153378 6.662802 4.579216 7.547834 6.727116 1.803494 1.811750 0.000000 0.3890563 0.1475032 0.1171931 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= 255 255 255 255 255 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 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= 14878 NPrTT= 74428 LenC2= 12471 LenP2D= 37771. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 7.45D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 258 258 258 258 258 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1710.19544576383 -1709.95534619860 0.240099565224 -1710.64177497303 -0.686428774431 -1710.70032655118 -0.058551578150 -1710.87083578468 -0.170509233493 -1710.88898089706 -0.018145112383 -1710.89265897779 -0.003678080730 -1710.89316104349 -0.000502065705 -1710.89321033032 -0.000049286830 -1710.89321527780 -0.000004947473 -1710.89351154421 -0.000296266408 -1710.89351220752 -0.000000663316 -1710.89351217568 0.000000031842 -1710.89351274490 -0.000000569223 -1710.89351278449 -0.000000039590 -1710.89351279126 -0.000000006770 -1710.89351279144 -0.000000000174 -1710.89351279152 -0.000000000079 -1710.89351279154 -0.000000000022 -1710.89351279 19 1.706695000802e+03 -8.397254491704e+03 2.793621770876e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644815. IVT= 237314 IEndB= 237314 NGot= 939524096 MDV= 289611702 LenX= 289611702 LenY= 289539437 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.73473174e+00 -2.01439810e+00 3.62053457e-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 8 7 7 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 -0.065495229 -0.065978252 0.061639873 0.022589518 -0.015144771 -0.032555848 0.125569371 0.089002048 0.104982131 -0.022696205 0.037677130 -0.179380464 0.022900354 -0.013915221 0.061904936 -0.037191181 0.005337428 0.014853298 -0.014721627 0.017325410 -0.001262204 0.005057562 -0.064958467 0.003862739 -0.005176720 0.008234902 -0.015850455 0.004477370 0.012404460 0.013872365 -0.000172671 -0.006180089 0.000497360 0.001421871 -0.000058748 -0.000345329 0.000238487 0.000661644 -0.000185350 0.000081125 0.012104270 0.003853925 -0.008833293 0.014386102 -0.059479382 -0.007202919 -0.000430114 0.002634619 0.002565269 -0.013299481 0.000913751 -0.000311628 0.007212102 0.002918508 -0.008355686 -0.004642336 -0.004122155 -0.009960884 0.007063169 0.000774880 -0.010432838 -0.003169757 -0.004384962 0.006173709 -0.004947476 0.032169893 0.000803480 0.000880761 0.001289680 0.000075574 0.001135165 -0.000686190 0.005718612 -0.002230038 -0.006968504 -0.001599099 -0.002620505 -0.002644180 0.001478951 -0.001773987 0.004058490 -0.001607560 -0.007434326 0.002116907 0.000407971 0.000236103 0.004039848 -0.002291085 -0.001000661 -0.002851028 0.003146240 -0.001681841 -0.001156130 0.000554443 0.003295855 0.001513224 0.001930666 -0.001607636 -0.000255566 -0.002792845 0.002070273 0.000144608 -0.003163994 -0.000958560 -0.001136338 -0.004228550 -0.004455186 0.000211498 -0.000079261 -0.001133875 -0.002981028 0.001122700 -0.001405493 -0.002007422 0.179380464 0.029749889 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1710.99139219848 -1710.99143371054 -0.000041512062 -1710.99140249692 0.000031213614 -1710.99143434452 -0.000031847598 -1710.99163106830 -0.000196723779 -1710.99163025167 0.000000816626 -1710.99163077266 -0.000000520989 -1710.99163146328 -0.000000690616 -1710.99163193660 -0.000000473322 -1710.99163195557 -0.000000018963 -1710.99163195641 -0.000000000845 -1710.99163195704 -0.000000000625 -1710.99163195710 -0.000000000060 -1710.99163195709 0.000000000007 -1710.99163196 14 1.704416894959e+03 -8.129684340434e+03 2.662146812962e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644815. IVT= 237314 IEndB= 237314 NGot= 939524096 MDV= 289611702 LenX= 289611702 LenY= 289539437 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.255227 -88.089458 -18.778756 -18.760446 -18.757746 -14.093654 -14.066579 -10.037241 -9.962283 -9.954027 -9.952638 -9.940967 -9.936123 -9.935490 -9.935230 -9.932775 -9.928340 -9.925922 -9.921758 -9.920850 -9.916273 -9.904113 -7.848621 -7.690151 -5.869324 -5.867137 -5.863647 -5.713869 -5.708918 -5.698475 -1.001267 -0.950260 -0.932043 -0.864501 -0.814329 -0.800955 -0.754564 -0.735274 -0.725382 -0.701887 -0.694454 -0.682221 -0.653630 -0.611489 -0.597843 -0.591484 -0.575953 -0.567745 -0.547960 -0.531639 -0.504102 -0.480557 -0.471752 -0.452602 -0.443605 -0.435128 -0.429503 -0.416056 -0.414326 -0.398679 -0.397017 -0.395579 -0.391509 -0.387116 -0.382984 -0.381349 -0.373489 -0.366386 -0.354451 -0.351955 -0.342829 -0.336059 -0.329837 -0.329101 -0.316328 -0.304597 -0.294253 -0.278194 -0.259746 -0.251616 -0.246639 -0.244016 -0.242831 -0.233595 -0.232610 -0.229560 -0.208947 -0.198621 -0.136019 -0.089561 -0.070153 -0.069399 -0.054521 -0.027430 -0.018843 0.005788 0.008732 0.013726 0.018866 0.059744 0.067045 0.073680 0.081752 0.088689 0.099647 0.103195 0.111333 0.114595 0.124059 0.131388 0.136958 0.139450 0.140256 0.146684 0.151725 0.158311 0.164004 0.174324 0.176011 0.182518 0.187927 0.194413 0.209154 0.213042 0.233189 0.234763 0.239258 0.244560 0.250820 0.255028 0.258141 0.265252 0.275419 0.278562 0.282024 0.296951 0.302134 0.306736 0.320270 0.325061 0.337486 0.340348 0.343245 0.343926 0.353123 0.356891 0.359668 0.361077 0.368500 0.375150 0.379708 0.383939 0.388035 0.398438 0.400130 0.402074 0.410248 0.411275 0.415430 0.422876 0.424478 0.429877 0.442633 0.456987 0.462797 0.472150 0.481940 0.490256 0.501273 0.504643 0.511307 0.522897 0.533072 0.547475 0.553455 0.578163 0.591606 0.597497 0.607769 0.609124 0.613730 0.625302 0.646643 0.650031 0.653499 0.660688 0.681818 0.684463 0.693732 0.715463 0.729263 0.732064 0.745975 0.770941 0.778266 0.805621 0.807524 0.820416 0.829104 0.859443 0.865265 0.880392 0.888833 0.895872 0.915559 0.920145 0.932326 0.944581 0.954690 0.969602 0.978328 0.994279 1.010087 1.011981 1.033028 1.045398 1.060937 1.067448 1.074506 1.083593 1.099250 1.109534 1.118810 1.164494 1.179074 1.194333 1.212839 1.217185 1.261550 1.283294 1.296378 1.315596 1.343225 1.412781 1.453464 1.464417 1.597767 1.729065 5.078709 5.125755 5.149183 5.180638 5.194132 5.229733 7.377348 7.478398 22.256158 22.275709 22.484773 22.518984 22.543162 22.550004 22.562170 22.572567 22.603172 22.642572 22.644558 22.659801 22.692381 22.754842 22.773696 31.360529 31.462024 41.408725 41.451409 41.543089 191.614125 191.730110 121.097565 121.096200 29.116875 29.119669 29.119229 22.045023 22.049098 15.955656 15.955477 15.953615 15.953545 15.954529 15.955703 15.955705 15.956798 15.954652 15.954605 15.954185 15.955051 15.954917 15.956486 15.956012 18.403754 18.393245 17.465040 17.471023 17.477015 17.453029 17.460829 17.474046 2.291818 2.561496 2.469042 2.861903 1.539063 1.526002 1.829443 1.769284 1.656236 1.796490 1.623751 1.709323 1.874885 1.715609 2.275798 1.725431 1.515845 1.464358 1.636932 1.604531 1.459826 1.584324 1.584829 1.435431 1.401045 1.361303 1.448138 1.479948 1.583031 1.490941 1.358898 1.600390 1.320941 1.130203 1.307751 2.399082 1.247609 1.521890 1.271797 1.242279 1.413267 1.227122 1.480484 1.498261 1.363807 1.881425 1.692101 1.939737 1.510386 1.566957 1.722075 1.685520 1.606782 1.885946 2.154932 2.240144 2.124622 1.969403 2.533357 1.853820 1.445210 2.102410 1.392102 2.112633 2.546263 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 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 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1.17446 0.81384 0.73922 0.68263 0.87236 0.85315 0.82675 0.15311 0.07524 0.17633 1.17419 0.81433 0.72359 0.73245 0.91960 0.88758 0.92676 0.22079 0.17011 0.23070 1.17439 0.81403 0.75302 0.55875 0.89445 0.90198 0.81514 0.07331 0.16327 0.22382 1.17443 0.81402 0.75917 0.52748 0.87293 0.92263 0.80612 -0.00515 0.13727 0.20693 1.17441 0.81414 0.75668 0.53129 0.89554 0.91317 0.79747 0.08501 0.10978 0.15281 1.17444 0.81413 0.76021 0.52255 0.90750 0.89038 0.79922 0.16021 -0.00383 0.18883 1.17430 0.81434 0.72470 0.82461 0.95222 0.92144 0.81105 0.23828 0.22267 0.16002 0.50274 0.20326 0.50625 0.20291 0.48836 0.21321 0.51457 0.24405 0.51451 0.24280 0.48548 0.14820 0.50965 0.26179 0.50937 0.26171 0.50558 0.25123 0.51480 0.22694 0.51232 0.22121 0.51438 0.24456 0.51421 0.24452 0.50802 0.23342 0.50161 0.18486 0.50700 0.24596 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 O N N 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 0.874711 0.196731 -0.533295 -0.546527 -0.263069 -0.295640 -0.355843 -0.143198 -0.181590 -0.233501 0.451798 -0.383954 -0.370972 0.392299 0.174254 -0.367078 -0.800107 -0.372135 -0.215822 -0.230310 -0.213639 -0.843643 0.294005 0.290836 0.298432 0.241386 0.242688 0.366320 0.228564 0.228916 0.243192 0.258264 0.266470 0.241064 0.241268 0.258562 0.313528 0.247036 0.00000 -1.36446690e+00 -1.47733740e+00 1.00927550e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4681 -3.7550 2.5653 5.7192 -108.4314 -137.6884 -152.6194 -23.5727 8.6301 2.3327 24.4816 -4.7753 -19.7063 -23.5727 8.6301 2.3327 18.8840 16.2514 68.1704 -12.7032 -3.5282 2.0120 11.2144 24.0092 34.6950 10.0068 -7295.3956 -3059.8267 -723.7824 125.7425 107.2473 232.9006 17.8923 -222.4409 76.3896 -1786.4725 -1554.7255 -683.1478 28.3069 -72.2931 182.2066 0 -1710.991632 5.602E-9 5.921E-5 18.2014812,-3.5503257,-14.6511555,-17.5257419,6.4162761,1.7343396 C01 [X(C15H16N2O3S2)] -1.3644669 -1.4773374 1.0092755 @ -0.000197692 0.000081269 -0.000078552 -0.000008652 -0.000005531 -0.000033591 -0.000029171 0.000002934 -0.000008367 0.000111748 0.000039976 0.000043556 0.000025573 -0.000115523 0.000113567 0.000203602 0.000057214 -0.000044173 -0.000206538 -0.000152655 0.000056324 0.000112655 -0.000178919 0.000063558 -0.000021228 0.000019529 0.000006156 -0.000038687 0.000061551 -0.000026825 -0.000008390 0.000013769 0.000004420 0.000019912 -0.000011382 -0.000016033 0.000019280 -0.000022463 0.000013631 -0.000011728 -0.000065343 0.000027350 0.000080094 0.000264684 -0.000150450 -0.000020182 0.000041172 -0.000019109 -0.000002172 0.000003922 0.000002065 0.000027430 0.000019678 -0.000008311 0.000031271 -0.000041613 0.000021270 -0.000017692 -0.000012872 -0.000029670 -0.000012682 0.000023318 0.000021073 -0.000002611 -0.000012166 0.000067144 -0.000012473 0.000012590 -0.000006459 0.000003285 -0.000000807 -0.000005577 -0.000075473 -0.000021708 -0.000020239 0.000004555 -0.000002932 -0.000000497 -0.000008492 -0.000002467 0.000006732 0.000038549 -0.000000837 0.000008341 0.000005724 0.000000876 -0.000003479 0.000006355 -0.000003141 0.000014725 -0.000012294 -0.000010025 -0.000001371 0.000003276 0.000007829 -0.000000780 0.000004817 0.000004745 -0.000001024 -0.000007036 -0.000004813 0.000009031 0.000000757 0.000007008 -0.000006764 -0.000005648 -0.000002342 0.000000834 -0.000009557 0.000019716 0.000002175 0.000009516 -0.000014240 -0.000020680 320.30209999999977 AuxInfo=1/0/N:22,20,21,18,19,14,16,15,6,7,5,2;17,12,13,9,10,11,8,3,4,1/E:;(2,3)(4,5)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,11.1;2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1,10.3/rA:38S3SO1O1O1N2NC3C3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s6;s1;s8;s8;;s9s11;s10s11;;s5s7s14;s2s14;s11;s14;s16;s18;s19s20;s2;s9;s10;s6;s12;s13;s7;s17;s17;s17;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000286442 EM64L-G09RevD.01 27-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C15H16N2O3S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 320.30209999999977 0 1 AuxInfo=1/0/N:22,20,21,18,19,14,16,15,6,7,5,2;17,12,13,9,10,11,8,3,4,1/E:;(2,3)(4,5)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,11.1;2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1,10.3/rA:38S3SO1O1O1N2NC3C3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s6;s1;s8;s8;;s9s11;s10s11;;s5s7s14;s2s14;s11;s14;s16;s18;s19s20;s2;s9;s10;s6;s12;s13;s7;s17;s17;s17;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22223.inp" -scrdir="/scratch/" chk=000286442-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 000286442 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 16 14 14 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 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000552 0.000088 0.095481 0.027926 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.754425e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2052.1290141892 268 616 268 88 88 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 0 320.30209999999977 AuxInfo=1/0/N:22,20,21,18,19,14,16,15,6,7,5,2;17,12,13,9,10,11,8,3,4,1/E:;(2,3)(4,5)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,11.1;2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1,10.3/rA:38S3SO1O1O1N2NC3C3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s6;s1;s8;s8;;s9s11;s10s11;;s5s7s14;s2s14;s11;s14;s16;s18;s19s20;s2;s9;s10;s6;s12;s13;s7;s17;s17;s17;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.314879 0.000000 1.634472 6.912562 0.000000 1.649396 4.327597 2.861929 0.000000 3.683868 3.192207 5.221255 3.611256 0.000000 2.263793 5.403697 3.196273 2.944155 2.759652 0.000000 2.862307 4.532234 4.043860 2.730034 2.309870 1.368555 0.000000 1.891728 5.225848 2.835029 2.854949 3.911105 3.538044 4.165624 0.000000 2.847938 4.180529 4.113833 3.177777 3.474293 4.120337 4.400957 1.404843 0.000000 2.830324 6.563769 3.052095 4.058958 5.131592 4.446476 5.320916 1.404455 2.476404 0.000000 4.691002 6.277721 5.382763 5.416173 5.599752 6.065093 6.655222 2.799474 2.471281 2.466991 0.000000 4.155695 4.860899 5.224308 4.548670 4.488661 5.395475 5.735196 2.406672 1.412161 2.833608 1.421171 0.000000 4.146335 6.994492 4.450501 5.197183 5.851094 5.646313 6.460219 2.410488 2.840142 1.412453 1.419918 2.444376 0.000000 4.650844 2.905852 6.084260 3.746935 2.465622 3.755316 2.466454 5.493526 5.096310 6.854784 7.506621 6.260427 7.742896 0.000000 3.539166 3.280115 5.008494 3.110903 1.265772 2.454135 1.429358 4.316267 4.082036 5.609463 6.413811 5.290884 6.528227 1.489512 0.000000 5.364114 1.849483 6.883019 4.243684 3.107467 4.914669 3.718144 5.880917 5.183831 7.279366 7.531204 6.171710 7.992987 1.428995 2.556672 0.000000 6.208407 7.246168 6.844874 6.877904 6.837297 7.524251 8.095871 4.317088 3.859432 3.856538 1.517846 2.553839 2.552731 8.783566 7.745218 8.676633 0.000000 5.435835 4.206284 6.663032 4.533942 3.624424 4.243250 2.896304 6.583963 6.369051 7.901268 8.793345 7.597935 8.906541 1.423855 2.504681 2.459719 10.117788 0.000000 6.578542 2.783882 8.021447 5.295122 4.489120 6.133319 4.846626 7.190612 6.487326 8.594620 8.817653 7.437402 9.311682 2.451344 3.835260 1.414683 9.919788 2.810218 0.000000 6.648585 4.693612 7.846747 5.545612 4.864001 5.621604 4.265006 7.781169 7.470452 9.131506 9.915942 8.656176 10.107804 2.467466 3.811436 2.848705 11.198281 1.409073 2.444590 0.000000 7.143927 4.125991 8.456002 5.868540 5.214336 6.436473 5.074678 8.042930 7.518628 9.437499 9.924596 8.583772 10.286799 2.842516 4.330937 2.464038 11.107256 2.438031 1.413244 1.412259 0.000000 6.202571 1.895193 7.835002 5.617062 3.137832 5.847957 5.131252 5.864684 4.737441 7.081429 6.481693 5.133818 7.328805 3.620576 3.725726 2.882896 7.265502 4.863924 3.782054 5.438635 4.990819 0.000000 2.976127 3.110024 4.475884 2.796527 2.797498 3.934259 3.871904 2.186561 1.096173 3.466522 3.468173 2.190785 3.936270 4.140066 3.306130 4.109525 4.743410 5.464809 5.400142 6.493894 6.463883 3.839380 0.000000 2.925246 7.390734 2.549771 4.343741 5.732614 4.503975 5.530635 2.173115 3.457339 1.094895 3.468897 3.928058 2.198592 7.345829 6.071448 7.917492 4.749281 8.254495 9.213299 9.510567 9.939294 7.965896 4.355078 0.000000 2.631230 5.203713 3.715644 3.446937 2.243413 1.054396 1.935125 3.322271 3.731354 4.193770 5.523736 4.862918 5.222399 3.910073 2.445457 4.953738 6.912336 4.608591 6.271478 6.009494 6.722574 5.347324 3.612032 4.408247 0.000000 5.015097 4.516372 6.208632 5.158857 4.696916 6.085096 6.242123 3.402062 2.167370 3.929798 2.181297 1.096192 3.438892 6.361798 5.563322 6.051348 2.758015 7.759006 7.240521 8.714680 8.486098 4.632103 2.511770 5.024193 5.504617 0.000000 5.000423 8.085568 5.022271 6.151774 6.863354 6.476252 7.394287 3.406304 3.936295 2.170172 2.180660 3.439384 1.096154 8.796526 7.546355 9.082276 2.757561 9.929541 10.403945 11.152076 11.364475 8.372663 5.032415 2.528836 6.061207 4.347151 0.000000 3.139072 4.921579 4.095966 2.691638 3.219612 2.025397 1.023439 4.710290 5.030150 5.852750 7.333142 6.416278 7.072675 2.633862 2.131989 3.881178 8.803783 2.685313 4.798185 3.918289 4.822512 5.773353 4.471720 5.963312 2.846208 6.938185 7.991839 0.000000 6.700514 8.200418 7.155668 7.567256 7.480012 7.944207 8.660096 4.840066 4.624387 4.105338 2.180618 3.435494 2.709933 9.552558 8.415824 9.554494 1.103715 10.849991 10.839402 11.992910 11.986663 8.129174 5.583608 4.830240 7.303117 3.764030 2.499319 9.392097 0.000000 6.706403 6.982707 7.533353 7.264708 6.737719 7.802204 8.268284 4.839781 4.117488 4.612214 2.180922 2.727029 3.422425 8.714904 7.742636 8.507893 1.103917 10.088821 9.724098 11.127730 10.962610 6.773402 4.834175 5.575767 7.099105 2.530080 3.743645 9.035899 1.787866 0.000000 6.661074 7.575280 7.228870 7.181261 7.530602 8.196381 8.700358 4.808446 4.336581 4.354159 2.172503 3.063735 3.091725 9.289619 8.349750 9.077963 1.107332 10.631398 10.247546 11.642760 11.466126 7.779247 5.171557 5.204979 7.676686 3.161493 3.210978 9.328683 1.780856 1.780270 0.000000 5.358630 5.086697 6.420732 4.708519 3.829336 3.839477 2.619527 6.677625 6.664778 7.906431 9.035020 7.943891 8.998706 2.182918 2.699299 3.452129 10.410609 1.096249 3.906006 2.168239 3.428565 5.610692 5.878334 8.135678 4.303040 8.223716 9.969656 2.335149 11.057895 10.440091 10.985354 0.000000 7.264134 2.845154 8.731129 5.925932 5.205019 7.031480 5.794972 7.686167 6.841583 9.077964 9.055190 7.647520 9.677296 3.436089 4.713323 2.161605 10.045611 3.904414 1.094243 3.438980 2.181113 3.858717 5.748160 9.771747 7.110559 7.315361 10.772333 5.779036 11.020138 9.788513 10.292423 5.000214 0.000000 7.382269 5.788160 8.450992 6.328194 5.770442 6.225711 4.916444 8.652915 8.441850 9.970803 10.892393 9.665082 11.009985 3.456176 4.678028 3.943394 12.205760 2.173775 3.440369 1.094819 2.181930 6.480786 7.498181 10.270472 6.695271 9.766094 12.033552 4.449361 12.974005 12.160843 12.662287 2.493330 4.349791 0.000000 8.163186 4.957000 9.437520 6.823526 6.294803 7.502256 6.136537 9.067756 8.516319 10.464657 10.905329 9.548216 11.300221 3.937557 5.425954 3.450615 12.055743 3.434159 2.176021 2.181330 1.095100 5.806406 7.450369 10.968309 7.812687 9.399668 12.381291 5.820121 12.963251 11.890433 12.369803 4.337200 2.510447 2.521220 0.000000 7.104489 2.492160 8.735416 6.423181 3.864238 6.553064 5.703422 6.908497 5.817607 8.147483 7.576883 6.231715 8.423726 3.860053 4.274436 3.016477 8.326009 4.891278 3.559127 5.235277 4.668549 1.100401 4.887959 9.005795 6.099944 5.699161 9.466086 6.272036 9.185536 7.787235 8.831047 5.694962 3.540741 6.219037 5.359383 0.000000 5.683371 2.473602 7.290894 5.339476 2.315958 5.075156 4.486862 5.392530 4.406999 6.567946 6.161799 4.893866 6.882316 3.376011 3.127568 3.090614 7.034316 4.609830 4.209004 5.417461 5.254271 1.098211 3.604736 7.396589 4.470749 4.564459 7.904010 5.254443 7.800015 6.589998 7.675969 5.175972 4.534733 6.417511 6.175160 1.822243 0.000000 6.617253 2.435015 8.226832 6.118902 3.847531 6.516695 5.946819 5.968583 4.701361 7.076412 6.097606 4.791606 7.112034 4.629782 4.595208 3.833200 6.682614 5.922512 4.678827 6.493428 5.964148 1.101808 3.936603 8.044755 5.934809 4.095743 8.117674 6.627797 7.571973 6.079102 7.153378 6.662802 4.579215 7.547833 6.727116 1.803494 1.811750 0.000000 C15H16N2O3S2 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 0 320.30209999999977 AuxInfo=1/0/N:22,20,21,18,19,14,16,15,6,7,5,2;17,12,13,9,10,11,8,3,4,1/E:;(2,3)(4,5)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,11.1;2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1,10.3/rA:38S3SO1O1O1N2NC3C3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s6;s1;s8;s8;;s9s11;s10s11;;s5s7s14;s2s14;s11;s14;s16;s18;s19s20;s2;s9;s10;s6;s12;s13;s7;s17;s17;s17;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3890563 0.1475032 0.1171931 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= 14878 NPrTT= 74428 LenC2= 12471 LenP2D= 37771. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 7.45D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 256 256 257 257 257 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1710.27125902936 -1710.41498849749 -0.143729468136 -1710.27470935237 0.140279145125 -1708.84214386970 1.432565482663 -1708.84173773806 0.000406131642 -1688.47026840479 20.371469333274 -1708.38860126028 -19.918332855492 -1709.14966435807 -0.761063097795 -1710.73087883144 -1.581214473367 -1710.71611887310 0.014759958343 -1710.93621315499 -0.220094281891 -1710.98418623139 -0.047973076402 -1710.98669409496 -0.002507863568 -1710.99090849804 -0.004214403084 -1710.99148027499 -0.000571776948 -1710.99149365116 -0.000013376164 -1710.99152062206 -0.000026970903 -1710.99152235824 -0.000001736180 -1710.99152308968 -0.000000731444 -1710.99152316644 -0.000000076757 -1710.99152317738 -0.000000010942 -1710.99152317899 -0.000000001608 -1710.99152317924 -0.000000000246 -1710.99152317930 -0.000000000065 -1710.99152318 24 1.704417391916e+03 -8.129684930328e+03 2.662147001043e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=659645255. IVT= 237754 IEndB= 237754 NGot= 939524096 MDV= 289611262 LenX= 289611262 LenY= 289538997 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= 36046 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= 939523444 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=659418950. 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= 36046 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= 1.58D-14 1.00D-09 XBig12= 1.30D+03 2.44D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.58D-14 1.00D-09 XBig12= 6.17D+02 5.39D+00. 114 vectors produced by pass 2 Test12= 1.58D-14 1.00D-09 XBig12= 2.38D+00 2.72D-01. 114 vectors produced by pass 3 Test12= 1.58D-14 1.00D-09 XBig12= 2.16D-03 3.75D-03. 92 vectors produced by pass 4 Test12= 1.58D-14 1.00D-09 XBig12= 3.89D-07 5.40D-05. 15 vectors produced by pass 5 Test12= 1.58D-14 1.00D-09 XBig12= 4.72D-11 6.44D-07. 3 vectors produced by pass 6 Test12= 1.58D-14 1.00D-09 XBig12= 8.81D-15 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 566 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 256.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 371.233 -16.828 252.110 -3.253 -3.403 146.998 738.473 22.684 557.753 44.082 -7.327 395.739 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3836.300S 2018-03-27T17:23:13.000+02:00 -88.25522 -88.08943 -18.77876 -18.76044 -18.75775 -14.09366 -14.06658 -10.03724 -9.96228 -9.95403 -9.95264 -9.94096 -9.93612 -9.93549 -9.93523 -9.93277 -9.92834 -9.92592 -9.92176 -9.92085 -9.91626 -9.90411 -7.84862 -7.69013 -5.86932 -5.86714 -5.86365 -5.71385 -5.70890 -5.69845 -1.00127 -0.95026 -0.93205 -0.86450 -0.81432 -0.80096 -0.75457 -0.73527 -0.72538 -0.70189 -0.69446 -0.68222 -0.65363 -0.61149 -0.59785 -0.59148 -0.57596 -0.56775 -0.54796 -0.53164 -0.50410 -0.48056 -0.47175 -0.45260 -0.44360 -0.43513 -0.42950 -0.41606 -0.41433 -0.39868 -0.39702 -0.39558 -0.39151 -0.38712 -0.38299 -0.38135 -0.37348 -0.36639 -0.35445 -0.35196 -0.34283 -0.33606 -0.32984 -0.32910 -0.31633 -0.30460 -0.29425 -0.27820 -0.25975 -0.25161 -0.24664 -0.24402 -0.24283 -0.23359 -0.23261 -0.22955 -0.20895 -0.19860 -0.13602 -0.08956 -0.07016 -0.06940 -0.05452 -0.02744 -0.01885 0.00580 0.00874 0.01374 0.01888 0.05974 0.06705 0.07368 0.08175 0.08869 0.09965 0.10320 0.11134 0.11460 0.12406 0.13138 0.13696 0.13945 0.14025 0.14669 0.15173 0.15832 0.16401 0.17432 0.17601 0.18251 0.18793 0.19440 0.20918 0.21305 0.23322 0.23477 0.23926 0.24457 0.25082 0.25504 0.25815 0.26526 0.27541 0.27855 0.28204 0.29698 0.30221 0.30672 0.32029 0.32508 0.33750 0.34036 0.34326 0.34390 0.35312 0.35690 0.35967 0.36107 0.36851 0.37516 0.37971 0.38395 0.38804 0.39844 0.40021 0.40209 0.41025 0.41129 0.41545 0.42288 0.42446 0.42985 0.44261 0.45699 0.46279 0.47218 0.48196 0.49026 0.50127 0.50463 0.51133 0.52288 0.53309 0.54747 0.55345 0.57820 0.59161 0.59751 0.60775 0.60912 0.61372 0.62529 0.64666 0.65005 0.65350 0.66069 0.68180 0.68447 0.69373 0.71546 0.72926 0.73205 0.74599 0.77093 0.77828 0.80562 0.80752 0.82042 0.82913 0.85945 0.86527 0.88038 0.88884 0.89588 0.91557 0.92015 0.93232 0.94459 0.95468 0.96965 0.97833 0.99425 1.01010 1.01201 1.03302 1.04540 1.06094 1.06744 1.07451 1.08360 1.09922 1.10955 1.11880 1.16450 1.17907 1.19434 1.21286 1.21720 1.26155 1.28330 1.29641 1.31561 1.34323 1.41277 1.45347 1.46442 1.59779 1.72906 5.07871 5.12574 5.14921 5.18065 5.19414 5.22976 7.37734 7.47841 22.25616 22.27571 22.48477 22.51898 22.54317 22.55002 22.56217 22.57257 22.60317 22.64257 22.64456 22.65980 22.69238 22.75484 22.77370 31.36053 31.46202 41.40873 41.45141 41.54309 191.61413 191.73013 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 O N N 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 0.874920 0.196762 -0.533302 -0.546690 -0.263159 -0.295650 -0.355892 -0.143527 -0.181321 -0.233463 0.451976 -0.384097 -0.370974 0.392210 0.174359 -0.366990 -0.800115 -0.372029 -0.215686 -0.230335 -0.213692 -0.843572 0.293875 0.290833 0.298397 0.241457 0.242692 0.366329 0.228552 0.228908 0.243183 0.258246 0.266432 0.241057 0.241269 0.258533 0.313494 0.247012 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 S O O O N N C C C C C C C C C C C C C C C 0.874920 0.196762 -0.533302 -0.546690 -0.263159 0.002747 0.010436 -0.143527 0.112554 0.057371 0.451976 -0.142641 -0.128283 0.392210 0.174359 -0.366990 -0.099471 -0.113783 0.050745 0.010722 0.027577 -0.024534 0.00000 1.02329200e+00 1.72633963e+00 1.01698205e+00 3.71233434e+02 -1.68276103e+01 2.52110006e+02 -3.25333759e+00 -3.40277979e+00 1.46998351e+02 -41.1697 -12.6490 -7.0976 -4.7674 -0.0027 -0.0023 -0.0004 14.8525 22.3533 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 -41.0145 12.9383 22.1113 32.8631 36.7739 49.7224 65.2968 93.7872 100.2312 108.7897 122.7147 142.5055 154.8957 167.5821 173.9047 217.9459 224.7739 236.0334 266.2853 278.0843 289.5210 327.5172 355.1752 362.7951 372.9976 400.0351 407.5140 410.7745 430.1449 462.6750 486.7366 506.6324 541.0391 580.6202 619.6441 637.4789 641.3966 646.2759 689.1209 705.1883 706.3475 754.1343 773.6886 778.3032 781.5166 826.1601 833.6988 849.0556 891.5929 906.8354 942.5707 967.1895 967.7097 979.4051 984.7621 988.6444 989.3584 997.1881 1001.5604 1007.0943 1029.4447 1046.1217 1048.5345 1060.8146 1121.1012 1128.5147 1140.9487 1178.2436 1188.7880 1218.1731 1237.5582 1264.7376 1299.8732 1330.8492 1340.0705 1362.2721 1379.0180 1390.1888 1397.5003 1414.8342 1441.8114 1455.1723 1470.5205 1471.7931 1472.2558 1474.8250 1484.6437 1565.1335 1589.8318 1589.8957 1591.8906 1606.0695 2979.3050 3011.9567 3061.8210 3090.6859 3128.7444 3129.4483 3132.3306 3134.0775 3142.7418 3145.8303 3156.0056 3158.8569 3161.2538 3172.8755 3197.9356 3540.5223 1.0162 5.9850 5.2495 6.9143 8.5155 4.8350 6.3471 3.6223 4.5061 5.5357 5.5705 5.5757 10.2719 2.6289 1.2525 7.2754 6.6386 5.5886 7.1061 5.4007 4.8006 5.3203 7.3283 5.0403 4.4361 6.1843 2.9123 5.1579 6.8221 6.6317 3.7078 3.2610 4.0073 5.8506 6.8678 4.9738 3.0919 2.1489 5.1323 4.7227 4.2086 2.7091 6.8652 1.6473 6.6192 1.3344 3.2782 1.2577 1.3574 7.8353 1.5265 1.3023 1.3780 1.1745 1.4969 1.7248 2.6622 1.5424 1.3477 2.9610 4.8033 2.4695 1.5926 2.3810 1.3016 1.6851 3.5244 1.0672 1.1288 3.1338 3.1607 1.4879 1.2611 1.1537 1.4337 10.2814 6.3858 2.9337 1.2219 2.0008 1.0559 2.4060 1.0980 2.0671 1.1094 1.0622 1.4052 5.7100 6.5207 6.2644 5.9890 5.2697 1.0388 1.0277 1.0949 1.1000 1.0888 1.0877 1.1038 1.0894 1.0890 1.0975 1.1063 1.0941 1.0959 1.1007 1.0718 1.0790 0.0010 0.0006 0.0015 0.0044 0.0068 0.0070 0.0159 0.0188 0.0267 0.0386 0.0494 0.0667 0.1452 0.0435 0.0223 0.2036 0.1976 0.1834 0.2969 0.2461 0.2371 0.3362 0.5447 0.3909 0.3636 0.5831 0.2849 0.5128 0.7437 0.8364 0.5176 0.4932 0.6911 1.1621 1.5536 1.1909 0.7494 0.5288 1.4360 1.3837 1.2371 0.9078 2.4212 0.5879 2.3819 0.5366 1.3425 0.5342 0.6358 3.7963 0.7990 0.7178 0.7603 0.6638 0.8553 0.9933 1.5353 0.9036 0.7965 1.7694 2.9991 1.5923 1.0316 1.5786 0.9639 1.2644 2.7031 0.8729 0.9399 2.7400 2.8521 1.4022 1.2554 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