Gaussian 09 GINC-KIMIK2023 CBGUSER 000225841 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 184.10459999999995 0 1 AuxInfo=1/0/N:14,8,12,13,6,9,10,7,5,11,4,1,3,2/CRV:10.3,11.1/rA:34OOOO1CCCCCCC3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s2s6;s5;;s3s9;s2s4s9;s1;s3;s13;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32138.inp" -scrdir="/scratch/" chk=000225841.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 000225841 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 9 10 10 12 12 12 13 13 13 14 14 14 5 12 7 11 10 13 11 6 8 15 7 16 17 18 19 20 21 22 10 11 23 24 25 26 27 28 29 14 30 31 32 33 34 1.4534 1.4367 1.4607 1.3756 1.4302 1.454 1.209 1.535 1.5254 1.1122 1.5246 1.1098 1.1098 1.1079 1.1026 1.0954 1.0981 1.095 1.535 1.4979 1.1157 1.11 1.1025 1.1104 1.0936 1.0973 1.0937 1.5182 1.1035 1.1031 1.0946 1.0986 1.0989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 7 10 1 1 1 6 6 8 5 5 5 7 7 16 2 2 2 6 6 18 5 5 5 20 20 21 10 10 10 11 11 23 3 3 3 9 9 25 2 2 4 1 1 1 27 27 28 3 3 3 14 14 30 13 13 13 32 32 33 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 12 11 13 6 8 15 8 15 15 7 16 17 16 17 17 6 18 19 18 19 19 20 21 22 21 22 22 11 23 24 23 24 24 9 25 26 25 26 26 4 9 9 27 28 29 28 29 29 14 30 31 30 31 31 32 33 34 33 34 34 114.9423 118.3889 115.1443 102.7194 110.3289 108.6142 112.0994 111.5924 111.1296 110.9803 109.7695 110.0231 109.5401 110.1143 106.3032 109.8085 101.296 108.6276 112.3348 112.9032 111.1912 111.8026 110.8504 111.7497 107.6873 107.4713 107.047 111.5312 109.1761 111.5 109.6538 110.411 104.3097 110.1656 111.206 102.1514 111.9654 111.398 109.5506 122.2105 108.4396 129.3495 110.8554 102.6225 110.5864 110.7365 111.249 110.4886 103.7136 109.172 108.6494 112.5604 112.4723 109.9953 111.6204 111.0923 110.9701 108.3194 108.2817 106.3565 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 5 5 5 11 11 11 7 7 13 13 13 10 10 10 1 1 1 8 8 8 15 15 15 1 1 1 6 6 6 15 15 15 5 5 5 16 16 16 17 17 17 11 11 11 23 23 23 24 24 24 10 10 23 23 24 24 3 3 3 30 30 30 31 31 31 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 5 5 5 12 12 12 7 7 7 11 11 10 10 10 13 13 13 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 6 8 15 27 28 29 6 18 19 4 9 9 25 26 14 30 31 7 16 17 7 16 17 7 16 17 20 21 22 20 21 22 20 21 22 2 18 19 2 18 19 2 18 19 3 25 26 3 25 26 3 25 26 2 4 2 4 2 4 32 33 34 32 33 34 32 33 34 167.0222 -73.3133 48.721 -58.0767 -176.3445 65.7982 74.9441 -166.1192 -48.9686 -1.1614 178.6078 78.0895 -46.654 -163.4435 173.2025 53.0071 -66.9552 -63.1232 58.1069 174.7528 178.4498 -60.3201 56.3258 53.0606 174.2908 -69.0634 -167.4112 -47.2445 72.0758 -53.592 66.5747 -174.1049 72.0508 -167.7825 -48.4622 174.453 62.5484 -64.1654 53.0881 -58.8165 174.4697 -63.4761 -175.3807 57.9055 163.3989 -72.2944 50.7706 42.0655 166.3723 -70.5627 -72.6582 51.6485 174.7135 167.925 -12.3275 -71.0197 108.7277 43.3696 -136.883 178.0295 -60.9562 57.1479 -64.1026 56.9117 175.0158 60.8262 -178.1595 -60.0554 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 171 204 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 34 34 34 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= 7750 NPrTT= 38580 LenC2= 6526 LenP2D= 20914. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 2.57D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00031 0.00233 0.00249 0.00316 0.00413 0.00511 0.00695 0.00746 0.00960 0.01043 0.01145 0.02715 0.03692 0.04164 0.04394 0.04484 0.04755 0.04922 0.05078 0.05263 0.05310 0.05529 0.05602 0.05660 0.05707 0.05723 0.05763 0.05888 0.06209 0.07741 0.08284 0.09023 0.09897 0.10535 0.11031 0.11471 0.11739 0.12030 0.12938 0.13580 0.13848 0.14058 0.15579 0.15840 0.15965 0.16008 0.16018 0.16026 0.16047 0.16098 0.16366 0.18457 0.19696 0.20148 0.21474 0.22015 0.22550 0.23128 0.24630 0.25245 0.25385 0.27365 0.28792 0.29022 0.30011 0.30572 0.30674 0.31907 0.32251 0.32412 0.32556 0.32625 0.32648 0.32829 0.32995 0.33144 0.33330 0.33411 0.33600 0.33752 0.33826 0.33880 0.33992 0.34145 0.34238 0.34302 0.34336 0.34450 0.35792 0.37158 0.38556 0.39935 0.40573 0.48149 0.52663 0.90763 RFO step: Lambda=-4.72783619D-08. 1 2 3 0.00171704 0.00000188 0.00000000 0.00000155 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 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 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 2.79734 2.76131 2.82877 2.63881 2.76219 2.78333 2.37139 2.90910 2.91027 2.10976 2.89948 2.09021 2.08852 2.07647 2.08924 2.08909 2.08791 2.08733 2.93159 2.86840 2.09166 2.08196 2.10298 2.08237 2.10065 2.08218 2.09585 2.88862 2.10404 2.10019 2.08890 2.08523 2.08575 1.99261 2.03347 1.99130 1.83884 1.95698 1.89168 1.95547 1.91057 1.90820 1.95033 1.89830 1.90010 1.91046 1.91277 1.89089 1.92823 1.82361 1.89518 1.94111 1.93951 1.93246 1.92489 1.92420 1.95124 1.89284 1.87729 1.89170 1.93840 1.87829 1.95694 1.89192 1.90866 1.88763 1.96598 1.92698 1.83943 1.92168 1.90974 1.89729 2.15405 1.93811 2.19103 1.94500 1.84963 1.96067 1.90682 1.89940 1.90094 1.87110 1.91070 1.92707 1.93919 1.93093 1.88519 1.92956 1.92784 1.92550 1.89763 1.89429 1.88805 2.92746 -1.22424 0.88374 -0.92775 -3.00024 1.20898 1.47412 -2.71987 -0.65703 -0.00404 3.13998 1.29361 -0.86262 -2.90843 2.97562 0.87036 -1.20290 -1.03501 1.07603 3.13305 3.11572 -1.05643 1.00059 0.99584 3.10688 -1.11929 -3.10428 -1.01445 1.09109 -1.04073 1.04910 -3.12854 1.08050 -3.11285 -1.00731 3.11022 1.09337 -1.06810 1.00626 -1.01059 3.11113 -1.06520 -3.08205 1.03967 2.99523 -1.12879 0.95545 0.92700 3.08617 -1.11278 -1.14671 1.01246 3.09669 2.31838 -0.82072 -1.90482 1.23926 0.14949 -2.98962 3.12638 -1.05566 1.03092 -1.06972 1.03142 3.11800 1.02416 3.12530 -1.07130 0.00004 0.00001 0.00001 -0.00002 0.00001 -0.00003 0.00004 0.00002 0.00001 -0.00001 0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 -0.00002 0.00002 -0.00003 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00005 -0.00002 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00003 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 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 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00006 0.00002 -0.00006 -0.00001 0.00004 -0.00004 0.00001 0.00005 0.00000 -0.00002 0.00003 -0.00002 0.00003 0.00000 -0.00003 0.00001 -0.00002 -0.00002 -0.00011 0.00004 0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00003 0.00001 -0.00001 -0.00002 -0.00006 0.00008 0.00002 0.00009 -0.00013 0.00001 -0.00004 -0.00004 0.00011 0.00011 0.00011 -0.00009 -0.00007 -0.00003 -0.00004 -0.00031 0.00017 0.00005 -0.00001 0.00002 0.00009 0.00000 -0.00011 0.00005 0.00001 0.00002 0.00003 0.00012 -0.00004 0.00011 -0.00001 -0.00005 -0.00015 -0.00005 0.00002 0.00010 0.00005 -0.00001 -0.00011 -0.00002 -0.00001 0.00003 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00006 0.00002 0.00000 -0.00005 -0.00004 0.00001 -0.00003 -0.00003 0.00004 -0.00002 0.00000 0.00004 -0.00044 -0.00050 -0.00044 -0.00112 -0.00111 -0.00112 0.00111 0.00104 0.00125 -0.00017 -0.00022 0.00076 0.00072 0.00078 0.00042 0.00043 0.00041 0.00055 0.00061 0.00058 0.00067 0.00073 0.00070 0.00059 0.00065 0.00062 0.00085 0.00079 0.00079 0.00085 0.00079 0.00079 0.00084 0.00078 0.00078 -0.00005 -0.00007 -0.00019 -0.00022 -0.00023 -0.00035 -0.00012 -0.00013 -0.00025 -0.00056 -0.00053 -0.00065 -0.00060 -0.00057 -0.00068 -0.00046 -0.00043 -0.00054 0.00101 0.00096 0.00103 0.00098 0.00082 0.00078 0.00037 0.00031 0.00037 0.00041 0.00035 0.00040 0.00036 0.00030 0.00035 0.00006 0.00001 0.00000 0.00001 -0.00003 -0.00005 0.00002 -0.00001 0.00004 -0.00001 0.00006 -0.00002 0.00001 -0.00003 0.00000 -0.00001 0.00000 -0.00002 0.00003 -0.00011 -0.00007 0.00007 -0.00006 0.00004 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00006 -0.00007 0.00005 -0.00005 -0.00003 0.00002 -0.00005 0.00005 0.00010 0.00009 -0.00003 0.00004 -0.00019 -0.00002 0.00006 -0.00011 0.00003 0.00004 -0.00004 0.00002 0.00003 -0.00008 0.00004 -0.00003 -0.00001 0.00005 0.00001 0.00010 -0.00021 0.00003 -0.00005 0.00013 -0.00016 -0.00007 -0.00003 0.00001 0.00011 0.00015 0.00005 -0.00001 -0.00004 -0.00002 -0.00002 0.00000 0.00003 0.00001 -0.00001 -0.00003 0.00002 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00004 -0.00088 -0.00091 -0.00089 0.00000 0.00002 0.00000 0.00010 0.00028 0.00013 0.00028 0.00016 0.00034 0.00031 0.00033 -0.00028 -0.00010 -0.00009 -0.00026 -0.00008 -0.00007 -0.00031 -0.00013 -0.00012 0.00026 0.00020 0.00023 0.00030 0.00024 0.00027 0.00030 0.00023 0.00026 -0.00036 -0.00028 -0.00031 -0.00057 -0.00049 -0.00052 -0.00046 -0.00038 -0.00041 0.00083 0.00062 0.00089 0.00072 0.00052 0.00078 0.00062 0.00042 0.00068 -0.00044 -0.00026 -0.00029 -0.00011 -0.00014 0.00004 -0.00005 -0.00005 -0.00003 -0.00002 -0.00002 -0.00001 -0.00004 -0.00004 -0.00002 0.00011 0.00003 -0.00006 -0.00001 0.00001 -0.00009 0.00004 0.00004 0.00004 -0.00003 0.00009 -0.00003 0.00004 -0.00003 -0.00003 0.00000 -0.00002 -0.00004 -0.00008 -0.00007 -0.00004 0.00006 -0.00005 0.00004 -0.00003 -0.00002 -0.00002 0.00001 0.00000 0.00003 0.00001 -0.00002 -0.00002 -0.00008 0.00014 -0.00004 0.00014 -0.00018 -0.00002 -0.00002 -0.00009 0.00016 0.00020 0.00021 -0.00012 -0.00003 -0.00021 -0.00006 -0.00025 0.00006 0.00008 0.00003 -0.00002 0.00011 0.00003 -0.00019 0.00010 -0.00002 0.00001 0.00007 0.00013 0.00006 -0.00011 0.00002 -0.00010 -0.00001 -0.00022 -0.00005 0.00008 0.00006 0.00010 0.00004 0.00003 -0.00002 -0.00001 -0.00004 -0.00002 0.00003 0.00003 0.00000 0.00000 0.00004 0.00005 0.00001 -0.00003 -0.00004 -0.00002 -0.00004 -0.00001 0.00004 -0.00002 -0.00001 0.00004 -0.00045 -0.00048 -0.00041 -0.00200 -0.00201 -0.00201 0.00112 0.00106 0.00125 -0.00007 0.00006 0.00089 0.00100 0.00094 0.00076 0.00075 0.00073 0.00028 0.00051 0.00049 0.00041 0.00065 0.00063 0.00028 0.00052 0.00050 0.00111 0.00099 0.00102 0.00115 0.00103 0.00106 0.00114 0.00102 0.00105 -0.00041 -0.00035 -0.00050 -0.00079 -0.00073 -0.00087 -0.00057 -0.00051 -0.00066 0.00027 0.00009 0.00024 0.00013 -0.00005 0.00010 0.00016 -0.00002 0.00014 0.00057 0.00071 0.00074 0.00087 0.00068 0.00082 0.00032 0.00027 0.00034 0.00038 0.00033 0.00040 0.00032 0.00026 0.00033 2.79745 2.76133 2.82870 2.63880 2.76220 2.78324 2.37143 2.90914 2.91031 2.10973 2.89957 2.09017 2.08856 2.07644 2.08922 2.08908 2.08788 2.08730 2.93151 2.86834 2.09161 2.08202 2.10293 2.08241 2.10063 2.08216 2.09583 2.88862 2.10403 2.10022 2.08891 2.08521 2.08573 1.99253 2.03362 1.99126 1.83897 1.95680 1.89166 1.95546 1.91048 1.90836 1.95053 1.89851 1.89998 1.91044 1.91255 1.89083 1.92797 1.82367 1.89526 1.94114 1.93949 1.93257 1.92492 1.92402 1.95134 1.89282 1.87730 1.89177 1.93853 1.87835 1.95684 1.89194 1.90857 1.88762 1.96576 1.92692 1.83950 1.92174 1.90984 1.89733 2.15407 1.93809 2.19102 1.94496 1.84961 1.96069 1.90686 1.89940 1.90094 1.87113 1.91075 1.92708 1.93916 1.93089 1.88517 1.92953 1.92783 1.92554 1.89760 1.89428 1.88809 2.92701 -1.22472 0.88334 -0.92975 -3.00226 1.20697 1.47523 -2.71882 -0.65578 -0.00410 3.14004 1.29449 -0.86162 -2.90749 2.97637 0.87111 -1.20217 -1.03474 1.07654 3.13354 3.11613 -1.05578 1.00122 0.99613 3.10740 -1.11878 -3.10317 -1.01346 1.09211 -1.03958 1.05013 -3.12749 1.08164 -3.11184 -1.00626 3.10980 1.09302 -1.06859 1.00547 -1.01131 3.11026 -1.06578 -3.08256 1.03901 2.99550 -1.12870 0.95569 0.92713 3.08612 -1.11268 -1.14655 1.01244 3.09683 2.31895 -0.82002 -1.90408 1.24013 0.15017 -2.98880 3.12670 -1.05540 1.03126 -1.06934 1.03175 3.11840 1.02448 3.12556 -1.07097 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000012 0.006559 0.001717 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.236484e-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 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 9 10 10 12 12 12 13 13 13 14 14 14 5 12 7 11 10 13 11 6 8 15 7 16 17 18 19 20 21 22 10 11 23 24 25 26 27 28 29 14 30 31 32 33 34 1.4803 1.4612 1.4969 1.3964 1.4617 1.4729 1.2549 1.5394 1.54 1.1164 1.5343 1.1061 1.1052 1.0988 1.1056 1.1055 1.1049 1.1046 1.5513 1.5179 1.1069 1.1017 1.1129 1.1019 1.1116 1.1018 1.1091 1.5286 1.1134 1.1114 1.1054 1.1035 1.1037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 7 10 1 1 1 6 6 8 5 5 5 7 7 16 2 2 2 6 6 18 5 5 5 20 20 21 10 10 10 11 11 23 3 3 3 9 9 25 2 2 4 1 1 1 27 27 28 3 3 3 14 14 30 13 13 13 32 32 33 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 12 11 13 6 8 15 8 15 15 7 16 17 16 17 17 6 18 19 18 19 19 20 21 22 21 22 22 11 23 24 23 24 24 9 25 26 25 26 26 4 9 9 27 28 29 28 29 29 14 30 31 30 31 31 32 33 34 33 34 34 114.168 116.5095 114.0931 105.3577 112.1267 108.3852 112.0405 109.4675 109.3319 111.7455 108.7645 108.8675 109.4615 109.5934 108.3399 110.4792 104.4851 108.586 111.2174 111.1257 110.722 110.288 110.2488 111.7978 108.4519 107.561 108.3864 111.0619 107.6179 112.1246 108.3991 109.3584 108.1533 112.6424 110.4076 105.3913 110.1039 109.4199 108.7066 123.4178 111.0454 125.5367 111.4405 105.9758 112.3378 109.253 108.8274 108.916 107.206 109.4752 110.4131 111.1074 110.6341 108.0133 110.5558 110.4568 110.3229 108.7261 108.5349 108.1775 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 5 5 5 11 11 11 7 7 13 13 13 10 10 10 1 1 1 8 8 8 15 15 15 1 1 1 6 6 6 15 15 15 5 5 5 16 16 16 17 17 17 11 11 11 23 23 23 24 24 24 10 10 23 23 24 24 3 3 3 30 30 30 31 31 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 5 5 5 12 12 12 7 7 7 11 11 10 10 10 13 13 13 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 14 14 6 8 15 27 28 29 6 18 19 4 9 9 25 26 14 30 31 7 16 17 7 16 17 7 16 17 20 21 22 20 21 22 20 21 22 2 18 19 2 18 19 2 18 19 3 25 26 3 25 26 3 25 26 2 4 2 4 2 4 32 33 34 32 33 34 32 33 167.7311 -70.1438 50.6347 -53.1561 -171.9013 69.2697 84.4606 -155.8373 -37.6452 -0.2314 179.9075 74.1181 -49.4248 -166.6408 170.4902 49.8681 -68.9212 -59.3019 61.6518 179.5103 178.5174 -60.5289 57.3295 57.0575 178.0112 -64.1303 -177.862 -58.1236 62.515 -59.6295 60.109 -179.2524 61.9083 -178.3532 -57.7146 178.2023 62.6453 -61.1974 57.6546 -57.9025 178.2549 -61.0316 -176.5887 59.5687 171.614 -64.6747 54.7431 53.1132 176.8246 -63.7576 -65.7019 58.0095 177.4273 132.8335 -47.024 -109.1381 71.0044 8.565 -171.2925 179.1282 -60.4849 59.0674 -61.2907 59.0961 178.6484 58.6799 179.0667 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 184.10459999999995 AuxInfo=1/0/N:14,8,12,13,6,9,10,7,5,11,4,1,3,2/CRV:10.3,11.1/rA:34OOOO1CCCCCCC3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s2s6;s5;;s3s9;s2s4s9;s1;s3;s13;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.088300 0.000000 8.747355 4.762169 0.000000 5.248137 2.264302 4.239299 0.000000 1.453355 3.803246 8.163522 4.340090 0.000000 2.334744 2.442809 6.670213 3.096821 1.535049 0.000000 2.824172 1.460701 6.111441 2.727272 2.521228 1.524579 0.000000 2.445318 4.980361 8.968177 5.230542 1.525430 2.538741 3.885143 0.000000 6.349230 2.332260 2.432158 2.449884 5.870355 4.383257 3.713869 6.816221 0.000000 7.531572 3.690250 1.430203 2.881181 6.839129 5.366034 4.931101 7.603645 1.535014 0.000000 5.129185 1.375604 3.738202 1.209032 4.510387 3.089386 2.436521 5.515717 1.497886 2.507515 0.000000 1.436726 5.392386 10.098880 6.461412 2.436704 3.672542 4.045510 3.062172 7.690841 8.879676 6.429802 0.000000 9.183564 5.328960 1.454015 5.204860 8.712389 7.179776 6.744047 9.420868 3.109300 2.434507 4.528196 10.582488 0.000000 10.607224 6.667097 2.337906 6.511470 10.167237 8.639160 8.100237 10.919280 4.413923 3.675351 5.866047 11.988910 1.518217 0.000000 2.093126 4.132810 8.420640 4.353885 1.112213 2.202265 2.743649 2.187952 6.167403 7.082969 4.713949 2.612448 9.130116 10.540755 0.000000 2.551632 2.640413 6.667138 3.674423 2.177259 1.109796 2.165133 2.792551 4.421322 5.442302 3.397265 3.968907 6.951854 8.436426 3.112996 0.000000 3.322115 2.731548 6.257285 2.520451 2.180497 1.109774 2.172471 2.765012 4.176367 4.872238 2.851426 4.562687 6.844913 8.312774 2.605489 1.776155 0.000000 2.527692 1.998788 6.733483 3.756494 2.824259 2.199009 1.107930 4.247265 4.309029 5.681731 3.261112 3.642279 7.256368 8.565540 3.116772 2.530162 3.111471 0.000000 3.336510 2.092450 6.289778 2.579362 2.843191 2.201948 1.102628 4.246592 4.022109 5.097477 2.642320 4.315916 7.125744 8.413920 2.614557 3.105691 2.539027 1.823868 0.000000 3.396598 5.120394 8.654707 4.919282 2.183572 2.763889 4.183390 1.095378 6.674541 7.255234 5.382991 4.093786 9.148335 10.644316 2.627565 3.089966 2.532094 4.780548 4.446967 0.000000 2.621780 5.180070 9.099874 5.701986 2.173771 2.852102 4.251054 1.098132 6.964604 7.789708 5.808346 3.327052 9.385432 10.897084 3.095148 2.659346 3.193277 4.480191 4.840560 1.771062 0.000000 2.823646 5.912212 9.997249 6.132157 2.182596 3.496893 4.695321 1.094959 7.826747 8.622169 6.479606 2.899047 10.491467 11.984043 2.479917 3.820217 3.752438 4.953712 4.921405 1.766060 1.763466 0.000000 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10.200917 6.523932 2.469325 3.745649 4.132729 3.096562 7.908231 8.832956 6.549051 0.000000 9.108791 5.190323 1.472874 5.334745 8.515936 6.980574 6.624272 9.163388 3.143357 2.462436 4.543197 10.542906 0.000000 10.635918 6.680856 2.416179 6.692809 10.036662 8.503423 8.127963 10.657776 4.530402 3.756993 5.977436 12.069382 1.528590 0.000000 2.116644 4.164109 8.307803 4.303907 1.116436 2.182167 2.767256 2.180949 6.174339 6.864623 4.690019 2.648801 8.915651 10.417174 0.000000 2.635596 2.716157 6.586734 4.000169 2.165355 1.106089 2.169908 2.789276 4.656137 5.286504 3.617495 4.062804 6.755309 8.274199 3.090147 0.000000 3.369833 2.744951 6.080234 2.799229 2.166032 1.105197 2.170937 2.764803 4.256219 4.642415 2.975497 4.595510 6.618803 8.109063 2.527650 1.792815 0.000000 2.554083 2.066644 6.880122 3.774128 2.830112 2.186763 1.098821 4.262534 4.444483 5.657135 3.294760 3.748105 7.178185 8.668630 3.156294 2.508796 3.092697 0.000000 3.299152 2.125566 6.417717 2.466160 2.820089 2.190723 1.105579 4.240357 4.043679 5.079569 2.588345 4.304929 7.075477 8.536470 2.582979 3.097948 2.523027 1.813674 0.000000 3.457219 5.189541 8.415022 5.149193 2.185071 2.805434 4.221063 1.105496 6.794626 6.998655 5.523124 4.087889 8.909617 10.363997 2.532568 3.154149 2.559427 4.802430 4.427952 0.000000 2.757537 5.190076 8.793171 5.900839 2.184103 2.808388 4.238307 1.104873 7.064090 7.446251 5.907083 3.489688 9.015029 10.497011 3.101760 2.589143 3.119904 4.470962 4.799581 1.793335 0.000000 2.814784 5.989435 9.835437 6.328571 2.203444 3.522058 4.740803 1.104570 7.962109 8.410828 6.610267 2.846817 10.257234 11.753742 2.527630 3.805149 3.781435 4.967194 4.937934 1.782991 1.791845 0.000000 7.220489 3.051204 2.687418 2.861838 6.696370 5.309326 4.367531 7.775166 1.106856 2.161289 2.142364 8.491259 3.470104 4.632132 6.762568 5.564083 5.094240 4.936419 4.416089 7.641387 7.978665 8.747893 0.000000 6.509263 2.405386 2.850293 3.323630 6.116139 4.615667 3.900298 7.078110 1.101725 2.215359 2.150920 7.898434 2.938552 4.369346 6.473893 4.525312 4.557483 4.334165 4.392826 7.057080 7.048317 8.113372 1.788518 0.000000 7.156134 3.661591 2.123528 3.293751 6.290360 4.821356 4.801882 6.800205 2.198150 1.112851 2.824758 8.550250 2.660586 4.018586 6.630775 4.765713 4.217813 5.621025 5.185873 6.406209 6.777872 7.881026 3.090994 2.553507 0.000000 7.697104 4.028871 2.050804 2.715199 6.743011 5.385973 5.081109 7.419034 2.181206 1.101942 2.730269 8.982104 3.356222 4.439836 6.790780 5.674709 4.691666 5.994244 5.086612 6.944856 7.648167 8.423676 2.509611 3.111605 1.799809 0.000000 2.135031 5.738494 10.336421 6.378535 2.708766 4.029125 4.249619 3.461433 8.013864 8.942649 6.577960 1.111618 10.820137 12.337453 2.403840 4.600785 4.745156 3.987696 4.129684 4.271797 4.126217 3.126626 8.500482 8.137749 8.756365 8.969031 0.000000 2.058030 5.924943 10.681495 7.155454 3.376114 4.435630 4.581175 4.085559 8.322752 9.370609 7.042137 1.101842 10.934474 12.449482 3.610919 4.621205 5.396848 3.947065 4.820242 5.116691 4.306735 3.870039 8.854163 8.205537 9.130603 9.601123 1.804855 0.000000 2.144083 6.330699 10.819536 7.206898 2.844222 4.247917 4.935934 2.881849 8.633040 9.433356 7.278306 1.109074 11.135319 12.663159 3.122733 4.451141 4.986667 4.657030 5.158389 3.894423 3.178733 2.319810 9.295379 8.621838 9.044060 9.572007 1.805956 1.799004 0.000000 8.797796 5.182008 2.121915 5.435337 8.168596 6.650686 6.528965 8.656989 3.467414 2.652196 4.655440 10.249615 1.113409 2.191362 8.666376 6.306058 6.259956 7.102683 7.088664 8.381772 8.414542 9.760840 4.079823 3.184035 2.362492 3.583249 10.603006 10.678249 10.748973 0.000000 8.728345 4.763967 2.132223 5.313035 8.302043 6.767318 6.245643 9.075656 2.902968 2.811314 4.336314 10.154559 1.111373 2.183820 8.730448 6.503198 6.576324 6.654664 6.753012 8.952522 8.906329 10.156090 3.153107 2.384118 3.102947 3.810710 10.462455 10.445595 10.809215 1.800039 0.000000 11.053157 7.213978 3.390683 7.506443 10.549015 9.013024 8.668678 11.138115 5.244623 4.611684 6.682536 12.501918 2.178319 1.105400 11.018698 8.663085 8.700230 9.116929 9.179744 10.906032 10.878751 12.239693 5.409218 4.877616 4.730325 5.403003 12.851782 12.823263 13.075736 2.547338 2.522380 0.000000 11.109771 7.244051 2.671589 6.978564 10.386791 8.877231 8.632829 10.895839 5.062242 3.992428 6.419528 12.538672 2.175599 1.103455 10.741264 8.679545 8.361152 9.270910 8.997555 10.497799 10.753158 11.989090 5.218665 5.065029 4.151344 4.489366 12.781721 12.997312 13.076734 2.530787 3.101309 1.795192 0.000000 11.046281 6.941789 2.658009 6.862008 10.479268 8.953044 8.409506 11.218085 4.679910 4.079263 6.176105 12.451676 2.174108 1.103732 10.777093 8.816036 8.584968 8.925138 8.720583 10.942711 11.132149 12.299268 4.515748 4.599806 4.596269 4.645429 12.653133 12.800163 13.116663 3.106317 2.535397 1.793267 1.787659 0.000000 1.7626458 0.1739464 0.1724005 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= 170 170 170 170 170 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 7750 NPrTT= 38580 LenC2= 6519 LenP2D= 20865. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 2.81D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 171 171 171 171 171 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -692.709894867386 -692.825340210847 -0.115445343461 -692.931420716777 -0.106080505930 -692.219287991944 0.712132724833 -692.967862449885 -0.748574457941 -693.039419831241 -0.071557381356 -693.041996993898 -0.002577162657 -693.042450470382 -0.000453476484 -693.042470113357 -0.000019642975 -693.042448863284 0.000021250073 -693.042448963227 -0.000000099943 -693.042449076180 -0.000000112954 -693.042449133876 -0.000000057695 -693.042449157922 -0.000000024047 -693.042449158603 -0.000000000680 -693.042449158643 -0.000000000040 -693.042449158640 0.000000000003 -693.042449159 17 6.904384181161e+02 -3.446489972461e+03 1.150174763724e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772953. IVT= 117978 IEndB= 117978 NGot= 939524096 MDV= 806715924 LenX= 806715924 LenY= 806683083 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.93387160e-01 -2.33612910e-01 -4.97629575e-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 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007839771 0.005392694 -0.009153561 -0.006774475 0.009102102 -0.018423860 -0.015896741 0.002236231 0.004538461 0.008759296 -0.026169523 0.063872693 -0.008310732 -0.005804577 -0.006807527 -0.000688334 -0.008104909 0.007973965 0.003797705 0.006981195 -0.007998104 0.003811788 -0.004806944 0.002859343 -0.010429560 -0.000893611 -0.003694880 0.002149778 0.009638839 0.013480797 -0.008229124 0.021175711 -0.051493333 -0.003013487 0.002426698 -0.011818094 -0.003816145 0.007231240 0.005736244 -0.006095687 -0.000477652 -0.004572426 -0.002396377 -0.001352690 0.003360344 0.003525303 0.002962152 0.000960700 0.001892684 0.003673844 0.000274066 0.005315245 -0.004170655 0.007075495 0.003181099 -0.000377442 0.002824315 -0.003147188 -0.003154388 0.004843580 -0.002461686 0.000299221 -0.004871959 0.006517182 0.000122876 0.002957578 0.001925314 -0.004692026 0.003763304 0.003180808 -0.000477284 0.003784237 0.003449991 -0.005182507 0.000313668 0.008711552 -0.003282386 -0.004070744 0.004553543 0.005755571 0.009111411 0.008129756 0.003773647 0.000224805 0.010695339 -0.003288222 0.001238000 0.000092378 -0.005541506 -0.003445471 -0.000207507 -0.000923531 -0.007994462 -0.003053248 -0.002078350 -0.006507690 0.000354940 -0.003571432 0.002608760 0.002316362 0.003577616 -0.000949654 0.063872693 0.010453482 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -693.056354848688 -693.056391859571 -0.000037010883 -693.056391931195 -0.000000071625 -693.056391971449 -0.000000040253 -693.056392002148 -0.000000030699 -693.056392008775 -0.000000006627 -693.056392008960 -0.000000000184 -693.056392008981 -0.000000000021 -693.056392009 8 6.897171932687e+02 -3.422370169145e+03 1.138510656879e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772953. IVT= 117978 IEndB= 117978 NGot= 939524096 MDV= 806715924 LenX= 806715924 LenY= 806683083 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= 16290 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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0.81435 0.72706 0.67975 0.85957 0.93310 0.92262 0.11794 0.23933 0.20866 0.51501 0.30411 0.50969 0.26990 0.51055 0.26053 0.51288 0.22458 0.51054 0.27158 0.50800 0.27238 0.50783 0.26450 0.51153 0.26990 0.50368 0.24885 0.51054 0.24527 0.51352 0.30519 0.51383 0.23472 0.51213 0.29007 0.51374 0.25267 0.51394 0.27879 0.51489 0.30138 0.51716 0.29059 0.50826 0.29000 0.50889 0.26255 0.50852 0.26206 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 O O O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.296827 -0.257566 -0.261116 -0.249320 0.051190 -0.403296 -0.307877 -0.715039 -0.512072 -0.289441 0.260298 -0.506199 -0.211351 -0.676625 0.180875 0.220418 0.228915 0.262542 0.217882 0.219616 0.227665 0.218570 0.247470 0.244183 0.181290 0.251442 0.197805 0.233584 0.207273 0.183725 0.192245 0.201746 0.228569 0.229423 0.00000 9.64611591e-01 -3.12197158e-01 -6.06143975e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4518 -0.7935 -1.5407 3.0024 -73.2451 -83.2100 -92.4089 0.9097 12.4948 0.7536 9.7095 -0.2553 -9.4542 0.9097 12.4948 0.7536 104.7074 23.9880 -22.0948 -1.9135 13.4566 -23.9754 -8.7528 3.7341 -2.6842 -5.7064 -6882.4358 -538.6463 -460.1150 -64.0414 91.7350 -136.0828 -13.0915 -121.5979 -22.0782 -1280.6660 -1302.2494 -157.1322 9.5197 -50.6999 -38.0899 0 -693.056392 7.308E-9 2.027E-5 7.218802,-0.1898345,-7.0289675,0.6763766,9.289585,0.5602493 C01 [X(C10H20O4)] 0.9646116 -0.3121972 -0.606144 @ 0.000015112 0.000027508 -0.000013338 -0.000009589 -0.000020735 0.000023299 -0.000018053 0.000000830 -0.000041274 -0.000000298 -0.000008261 0.000037468 -0.000010086 -0.000038479 0.000041739 0.000020755 -0.000019274 -0.000046228 0.000009841 0.000045241 -0.000003748 0.000038406 -0.000011032 -0.000013110 -0.000010894 0.000014207 0.000056658 0.000043032 -0.000018243 -0.000016747 -0.000019287 0.000043332 -0.000089634 0.000023851 -0.000004885 0.000006426 0.000010339 -0.000006892 0.000046963 -0.000001963 0.000012375 0.000012057 -0.000007696 0.000004855 -0.000013060 -0.000012764 -0.000002520 0.000022389 -0.000011164 0.000007949 0.000016421 -0.000013728 -0.000006445 0.000000470 -0.000000586 -0.000014795 -0.000004168 -0.000004574 0.000001399 0.000001921 -0.000009558 0.000006268 0.000012775 -0.000015305 -0.000004478 0.000005595 0.000010615 -0.000012855 -0.000003508 0.000009492 -0.000016001 -0.000022011 -0.000023845 0.000023618 -0.000001455 -0.000004633 0.000011200 0.000020005 -0.000003784 -0.000003713 -0.000017230 0.000001328 -0.000017355 -0.000004557 -0.000008321 0.000002986 0.000007117 -0.000005422 -0.000001342 -0.000007328 0.000006397 0.000004799 -0.000000846 -0.000002110 -0.000003699 0.000000225 0.000002766 0.000009256 -0.000003251 0.000001729 -0.000004822 -0.000010036 184.10459999999995 AuxInfo=1/0/N:14,8,12,13,6,9,10,7,5,11,4,1,3,2/CRV:10.3,11.1/rA:34OOOO1CCCCCCC3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s2s6;s5;;s3s9;s2s4s9;s1;s3;s13;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000225841 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C10H20O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.10459999999995 0 1 AuxInfo=1/0/N:14,8,12,13,6,9,10,7,5,11,4,1,3,2/CRV:10.3,11.1/rA:34OOOO1CCCCCCC3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s2s6;s5;;s3s9;s2s4s9;s1;s3;s13;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26177.inp" -scrdir="/scratch/" chk=000225841-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 000225841 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000194 0.000056 0.068348 0.029680 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.577625e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 901.0859259413 180 416 180 56 56 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 34 34 34 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 0 184.10459999999995 AuxInfo=1/0/N:14,8,12,13,6,9,10,7,5,11,4,1,3,2/CRV:10.3,11.1/rA:34OOOO1CCCCCCC3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s2s6;s5;;s3s9;s2s4s9;s1;s3;s13;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.219899 0.000000 8.818628 4.815162 0.000000 5.373161 2.335554 4.361368 0.000000 1.480288 3.863656 8.075089 4.458212 0.000000 2.401699 2.490401 6.582684 3.312730 1.539433 0.000000 2.870742 1.496918 6.174690 2.771101 2.544450 1.534339 0.000000 2.506061 5.044009 8.769608 5.436210 1.540049 2.553614 3.917883 0.000000 6.565064 2.403384 2.507802 2.468392 5.978573 4.512132 3.795613 6.943536 0.000000 7.470919 3.605541 1.461687 2.998302 6.656843 5.189794 4.855619 7.357782 1.551329 0.000000 5.263245 1.396399 3.831498 1.254886 4.592078 3.215655 2.461033 5.643163 1.517895 2.530437 0.000000 1.461221 5.558514 10.200916 6.523932 2.469324 3.745650 4.132729 3.096561 7.908231 8.832956 6.549051 0.000000 9.108791 5.190323 1.472874 5.334745 8.515936 6.980573 6.624271 9.163388 3.143356 2.462436 4.543196 10.542905 0.000000 10.635919 6.680856 2.416180 6.692810 10.036663 8.503423 8.127963 10.657776 4.530402 3.756994 5.977436 12.069382 1.528591 0.000000 2.116644 4.164109 8.307803 4.303907 1.116435 2.182168 2.767256 2.180949 6.174340 6.864623 4.690019 2.648801 8.915651 10.417174 0.000000 2.635596 2.716157 6.586734 4.000169 2.165355 1.106089 2.169908 2.789275 4.656137 5.286505 3.617496 4.062804 6.755310 8.274200 3.090147 0.000000 3.369832 2.744952 6.080235 2.799229 2.166032 1.105196 2.170937 2.764802 4.256220 4.642416 2.975498 4.595509 6.618803 8.109063 2.527650 1.792815 0.000000 2.554083 2.066644 6.880121 3.774127 2.830112 2.186763 1.098822 4.262534 4.444484 5.657135 3.294760 3.748105 7.178185 8.668630 3.156294 2.508796 3.092698 0.000000 3.299152 2.125567 6.417717 2.466160 2.820089 2.190723 1.105579 4.240356 4.043680 5.079570 2.588345 4.304929 7.075477 8.536471 2.582979 3.097948 2.523027 1.813674 0.000000 3.457219 5.189541 8.415021 5.149193 2.185071 2.805434 4.221063 1.105496 6.794626 6.998655 5.523124 4.087888 8.909617 10.363997 2.532567 3.154148 2.559426 4.802430 4.427951 0.000000 2.757537 5.190076 8.793171 5.900839 2.184103 2.808388 4.238307 1.104874 7.064090 7.446252 5.907083 3.489688 9.015029 10.497011 3.101760 2.589142 3.119904 4.470962 4.799581 1.793335 0.000000 2.814784 5.989434 9.835436 6.328570 2.203443 3.522058 4.740802 1.104569 7.962109 8.410827 6.610267 2.846816 10.257234 11.753742 2.527629 3.805149 3.781434 4.967194 4.937933 1.782991 1.791845 0.000000 7.220490 3.051204 2.687416 2.861838 6.696371 5.309326 4.367531 7.775166 1.106857 2.161289 2.142363 8.491259 3.470104 4.632132 6.762568 5.564084 5.094241 4.936420 4.416089 7.641387 7.978665 8.747893 0.000000 6.509263 2.405386 2.850293 3.323630 6.116139 4.615667 3.900298 7.078110 1.101724 2.215359 2.150920 7.898435 2.938551 4.369346 6.473893 4.525313 4.557484 4.334165 4.392826 7.057080 7.048317 8.113372 1.788518 0.000000 7.156135 3.661591 2.123528 3.293751 6.290360 4.821356 4.801882 6.800206 2.198150 1.112850 2.824758 8.550250 2.660585 4.018586 6.630776 4.765713 4.217814 5.621025 5.185873 6.406209 6.777872 7.881026 3.090993 2.553507 0.000000 7.697105 4.028871 2.050803 2.715199 6.743012 5.385973 5.081109 7.419034 2.181206 1.101942 2.730269 8.982104 3.356222 4.439836 6.790781 5.674710 4.691667 5.994244 5.086612 6.944856 7.648168 8.423676 2.509610 3.111604 1.799810 0.000000 2.135030 5.738494 10.336421 6.378535 2.708766 4.029125 4.249620 3.461433 8.013865 8.942649 6.577960 1.111617 10.820137 12.337454 2.403841 4.600785 4.745156 3.987696 4.129684 4.271797 4.126218 3.126625 8.500482 8.137749 8.756365 8.969032 0.000000 2.058030 5.924943 10.681495 7.155454 3.376115 4.435631 4.581176 4.085559 8.322753 9.370609 7.042138 1.101843 10.934474 12.449482 3.610919 4.621205 5.396847 3.947065 4.820242 5.116691 4.306734 3.870039 8.854164 8.205538 9.130604 9.601124 1.804854 0.000000 2.144083 6.330700 10.819536 7.206897 2.844222 4.247918 4.935934 2.881849 8.633040 9.433356 7.278307 1.109074 11.135319 12.663159 3.122734 4.451141 4.986667 4.657030 5.158389 3.894423 3.178733 2.319810 9.295379 8.621839 9.044060 9.572008 1.805956 1.799004 0.000000 8.797796 5.182008 2.121915 5.435337 8.168596 6.650685 6.528964 8.656988 3.467413 2.652195 4.655440 10.249615 1.113408 2.191362 8.666376 6.306058 6.259956 7.102683 7.088664 8.381771 8.414541 9.760839 4.079822 3.184034 2.362491 3.583248 10.603005 10.678249 10.748973 0.000000 8.728345 4.763967 2.132223 5.313035 8.302043 6.767318 6.245643 9.075656 2.902967 2.811314 4.336314 10.154559 1.111373 2.183820 8.730448 6.503198 6.576324 6.654664 6.753012 8.952521 8.906329 10.156089 3.153107 2.384118 3.102947 3.810709 10.462455 10.445595 10.809215 1.800038 0.000000 11.053157 7.213977 3.390684 7.506443 10.549014 9.013024 8.668677 11.138114 5.244622 4.611684 6.682536 12.501917 2.178319 1.105399 11.018698 8.663085 8.700230 9.116929 9.179744 10.906031 10.878750 12.239692 5.409218 4.877615 4.730324 5.403003 12.851782 12.823263 13.075736 2.547338 2.522380 0.000000 11.109771 7.244051 2.671589 6.978564 10.386791 8.877231 8.632828 10.895838 5.062241 3.992427 6.419528 12.538672 2.175599 1.103455 10.741264 8.679545 8.361152 9.270910 8.997555 10.497798 10.753158 11.989089 5.218665 5.065028 4.151344 4.489366 12.781721 12.997312 13.076734 2.530787 3.101309 1.795192 0.000000 11.046281 6.941789 2.658009 6.862008 10.479268 8.953043 8.409505 11.218085 4.679909 4.079263 6.176105 12.451676 2.174109 1.103732 10.777093 8.816037 8.584968 8.925137 8.720583 10.942710 11.132149 12.299268 4.515747 4.599805 4.596269 4.645429 12.653133 12.800163 13.116663 3.106317 2.535397 1.793267 1.787659 0.000000 C10H20O4 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 0 184.10459999999995 AuxInfo=1/0/N:14,8,12,13,6,9,10,7,5,11,4,1,3,2/CRV:10.3,11.1/rA:34OOOO1CCCCCCC3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s2s6;s5;;s3s9;s2s4s9;s1;s3;s13;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7626458 0.1739464 0.1724005 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= 7750 NPrTT= 38580 LenC2= 6519 LenP2D= 20865. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 2.81D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 171 171 171 171 171 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -692.731133747534 -692.836401428281 -0.105267680746 -692.889688781837 -0.053287353557 -692.437357380095 0.452331401743 -693.018242462036 -0.580885081942 -693.052973128766 -0.034730666730 -693.056208975472 -0.003235846706 -693.056294035996 -0.000085060524 -693.056304970953 -0.000010934957 -693.056346585513 -0.000041614559 -693.056346695952 -0.000000110439 -693.056346733496 -0.000000037545 -693.056346762999 -0.000000029503 -693.056346774899 -0.000000011900 -693.056346775331 -0.000000000432 -693.056346775348 -0.000000000017 -693.056346775 16 6.897174359106e+02 -3.422370546621e+03 1.138510837994e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773257. IVT= 118282 IEndB= 118282 NGot= 939524096 MDV= 806715620 LenX= 806715620 LenY= 806682779 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= 16290 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135664986. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 6.94D-15 1.00D-09 XBig12= 1.26D+02 4.84D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 6.94D-15 1.00D-09 XBig12= 8.21D+01 3.10D+00. 102 vectors produced by pass 2 Test12= 6.94D-15 1.00D-09 XBig12= 1.39D-01 3.02D-02. 102 vectors produced by pass 3 Test12= 6.94D-15 1.00D-09 XBig12= 5.15D-05 5.49D-04. 45 vectors produced by pass 4 Test12= 6.94D-15 1.00D-09 XBig12= 2.79D-09 4.43D-06. 3 vectors produced by pass 5 Test12= 6.94D-15 1.00D-09 XBig12= 6.13D-14 1.67D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 456 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 164.204 3.499 103.220 -0.029 1.496 109.083 203.357 3.882 157.395 1.935 -2.374 207.137 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1375.200S Sat Dec 9 10:05:41 2017 -18.80299 -18.76149 -18.75810 -18.75809 -10.02727 -9.95640 -9.94678 -9.94478 -9.94127 -9.93736 -9.91091 -9.89909 -9.89096 -9.88397 -1.00324 -0.92959 -0.92757 -0.92574 -0.73119 -0.71354 -0.68077 -0.66109 -0.62190 -0.59785 -0.57064 -0.53663 -0.52137 -0.49393 -0.45838 -0.44672 -0.43721 -0.42489 -0.41947 -0.41381 -0.40220 -0.39648 -0.38703 -0.37674 -0.37058 -0.35951 -0.35384 -0.34492 -0.33999 -0.33471 -0.32349 -0.31704 -0.31230 -0.30883 -0.30098 -0.29097 -0.26356 -0.25839 -0.25077 -0.22627 -0.20575 -0.20313 -0.04576 0.04264 0.06121 0.06375 0.08235 0.08875 0.09629 0.09837 0.10352 0.12055 0.12116 0.13256 0.13430 0.13583 0.14199 0.14452 0.15227 0.15849 0.16291 0.16895 0.17135 0.17582 0.17964 0.18528 0.19018 0.19629 0.19791 0.20557 0.21004 0.21322 0.22333 0.23099 0.23940 0.24184 0.26088 0.26612 0.26983 0.28022 0.28185 0.29342 0.30184 0.30306 0.31795 0.32816 0.32956 0.33396 0.34728 0.35204 0.35983 0.37653 0.38547 0.39824 0.40797 0.41226 0.42675 0.43254 0.45062 0.45781 0.46653 0.49458 0.50720 0.51813 0.56796 0.59230 0.63697 0.67451 0.71003 0.73192 0.78688 0.80228 0.81375 0.84794 0.85138 0.85533 0.85898 0.86690 0.87475 0.89139 0.89533 0.93566 0.94535 0.96220 0.97967 0.98894 1.00860 1.03308 1.03652 1.04744 1.05329 1.06951 1.07668 1.08255 1.09639 1.10111 1.11681 1.12089 1.14545 1.16906 1.19948 1.21149 1.23336 1.26379 1.28402 1.30151 1.37634 1.44136 1.67261 1.70755 1.71739 1.73717 22.37559 22.46551 22.49614 22.52126 22.55470 22.57209 22.62869 22.62998 22.64475 22.66025 41.51177 41.52455 41.52765 41.55080 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 O O O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.296796 -0.257619 -0.261136 -0.249377 0.051290 -0.403371 -0.307712 -0.715117 -0.512011 -0.289421 0.260425 -0.506231 -0.211318 -0.676593 0.180828 0.220418 0.228911 0.262508 0.217826 0.219614 0.227668 0.218595 0.247425 0.244159 0.181266 0.251444 0.197821 0.233578 0.207292 0.183717 0.192213 0.201730 0.228564 0.229410 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 O O O O C C C C C C C C C C -0.296796 -0.257619 -0.261136 -0.249377 0.232118 0.045958 0.172622 -0.049240 -0.020428 0.143289 0.260425 0.132460 0.164612 -0.016888 0.00000 -9.28996372e-01 4.96807938e-01 -5.34400807e-01 1.64203787e+02 3.49933807e+00 1.03220340e+02 -2.91184757e-02 1.49573038e+00 1.09083438e+02 -5.5023 -3.0358 -0.0003 0.0006 0.0008 4.3254 12.6008 26.6392 29.1226 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.2541 26.2370 28.9022 51.2897 53.1372 61.1891 83.7491 100.1945 102.8757 158.9471 186.1520 194.1224 224.7877 231.1375 255.8600 263.4702 286.4861 293.6978 329.7830 379.2583 423.5168 463.2678 490.0713 518.6520 613.1186 681.3617 744.4623 792.0299 796.3550 812.4912 814.7986 844.0671 909.6741 940.0357 963.0457 997.3791 1019.0665 1028.2321 1050.6686 1056.8175 1064.0703 1097.2210 1106.8466 1111.8158 1117.1897 1134.4845 1139.2439 1158.6199 1168.6390 1208.9770 1225.7585 1251.1321 1277.9481 1278.6627 1287.3400 1307.1170 1332.7377 1344.5904 1361.1937 1370.8455 1379.1690 1380.4648 1393.9571 1436.5720 1448.4116 1450.1790 1456.8200 1458.2692 1462.0812 1466.9362 1467.8213 1478.9608 1478.9960 1481.4802 1492.8872 1631.3084 2909.4609 2924.2881 2930.0780 2943.7512 2975.7132 2983.9150 2994.1021 3006.4736 3009.2370 3012.5532 3024.9813 3069.5335 3079.5704 3080.2650 3088.7187 3092.0096 3097.1554 3101.0459 3101.8237 3133.8838 4.0374 3.6032 2.5613 3.4803 2.6742 3.5288 2.4859 2.9365 2.8037 2.4682 2.3823 1.2367 1.3393 1.4090 3.4330 2.3506 2.6873 2.7559 3.8079 3.1347 3.6004 2.8539 3.5796 2.8555 4.3113 3.9938 2.2548 1.9339 1.6764 1.5358 1.1402 3.5310 1.7234 6.2349 1.5767 2.8216 3.5361 4.0154 2.3459 3.8206 4.2147 2.0989 2.0926 1.6069 1.5708 1.4718 1.8596 2.6917 1.7146 1.3044 1.3552 1.1656 1.2693 1.1515 1.1179 1.4315 1.2029 1.3867 1.2468 1.5113 1.2793 1.2352 1.2810 1.1303 1.0875 1.0881 1.0564 1.0410 1.0859 1.0629 1.0853 1.0498 1.0539 1.0527 1.0795 9.0395 1.0833 1.0559 1.0352 1.0685 1.1055 1.0362 1.0358 1.0604 1.0998 1.0618 1.0633 1.1015 1.0948 1.0987 1.1003 1.0991 1.0976 1.0997 1.1006 1.1029 0.0004 0.0015 0.0013 0.0054 0.0044 0.0078 0.0103 0.0174 0.0175 0.0367 0.0486 0.0275 0.0399 0.0444 0.1324 0.0961 0.1299 0.1401 0.2440 0.2657 0.3805 0.3609 0.5065 0.4526 0.9549 1.0924 0.7363 0.7148 0.6264 0.5973 0.4460 1.4822 0.8403 3.2461 0.8616 1.6537 2.1636 2.5013 1.5257 2.5141 2.8116 1.4888 1.5105 1.1703 1.1551 1.1161 1.4220 2.1289 1.3796 1.1233 1.1997 1.0749 1.2213 1.1093 1.0915 1.4410 1.2588 1.4772 1.3610 1.6733 1.4337 1.3869 1.4665 1.3744 1.3441 1.3482 1.3209 1.3042 1.3677 1.3476 1.3777 1.3529 1.3582 1.3613 1.4176 14.1732 5.4030 5.3202 5.2366 5.4555 5.7673 5.4356 5.4708 5.6472 5.8676 5.6775 5.7328 6.1149 6.1174 6.1419 6.1848 6.1911 6.2033 6.2309 6.2392 6.3821 0.1316 0.9564 2.4794 0.1189 0.7349 3.8706 2.9855 0.5092 1.3537 1.7700 4.4003 3.8694 0.8867 2.3052 2.4440 2.3146 10.4841 14.9686 5.6190 12.4432 8.4937 0.7758 1.6623 1.9657 10.4895 5.6164 2.5458 22.6528 3.0095 3.2690 3.7802 3.5161 10.9780 76.7734 3.2263 59.9481 5.4167 20.9930 4.3931 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