Gaussian 09 GINC-KIMIK2120 CBGUSER 000162250 EM64L-G09RevD.01 4-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 304.2547999999998 0 1 AuxInfo=1/0/N:17,18,19,20,11,12,13,14,15,16,9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:7.3,8.3,9.3,10.3,13.1,14.1,15.1,16.1/rA:38SSOOO1O1O1O1CCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3;s4s9;s1s9;s2s10;s3s5;s4s6;s1s7;s2s8;s13;s14;s15;s16;s9;s10;s11;s11;s12;s12;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4759.inp" -scrdir="/scratch/" chk=000162250.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000162250 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 5 6 7 8 9 9 9 10 10 11 11 12 12 13 14 15 16 17 17 17 18 18 18 19 19 19 20 20 20 11 15 12 16 9 13 10 14 13 14 15 16 10 11 21 12 22 23 24 25 26 17 18 19 20 27 28 29 30 31 32 33 34 35 36 37 38 1.8221 1.7605 1.8215 1.7606 1.427 1.3653 1.4265 1.3654 1.2236 1.2236 1.225 1.2251 1.5419 1.5347 1.0972 1.5365 1.0972 1.0952 1.0948 1.0955 1.0953 1.4986 1.4987 1.5024 1.5023 1.0929 1.0937 1.0929 1.0928 1.0938 1.0928 1.0936 1.0942 1.0936 1.0936 1.0943 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 9 10 3 3 3 10 10 11 4 4 4 9 9 12 1 1 1 9 9 23 2 2 2 10 10 25 3 3 5 4 4 6 1 1 7 2 2 8 13 13 13 27 27 28 14 14 14 30 30 31 15 15 15 33 33 34 16 16 16 36 36 37 1 2 3 4 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 15 16 13 14 10 11 21 11 21 21 9 12 22 12 22 22 9 23 24 23 24 24 10 25 26 25 26 26 5 17 17 6 18 18 7 19 19 8 20 20 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 99.9558 99.9832 115.6087 115.6195 108.0936 109.1786 111.5824 111.8246 108.8998 107.2966 110.3847 108.2861 110.1755 115.2623 108.045 104.4937 111.4053 107.6676 109.309 109.547 110.6113 108.201 114.272 108.1762 107.2169 109.1799 110.0953 107.6812 126.2504 109.6942 124.0554 126.2378 109.7065 124.0556 123.7559 113.2019 123.0422 123.7319 113.226 123.042 109.7884 109.3736 109.7972 108.5861 110.655 108.6085 109.8017 109.3746 109.7922 108.5892 110.6624 108.5883 110.323 109.2397 110.3144 108.2953 110.3015 108.3105 110.3196 109.2378 110.3166 108.2973 110.2997 108.3134 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 11 11 16 16 16 12 12 13 13 13 9 9 14 14 14 10 10 3 3 3 11 11 11 21 21 21 3 3 3 10 10 10 21 21 21 4 4 4 9 9 9 22 22 22 3 3 3 5 5 5 4 4 4 6 6 6 1 1 1 7 7 7 2 2 2 8 8 8 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 11 11 11 15 15 12 12 12 16 16 9 9 9 13 13 10 10 10 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 9 23 24 7 19 10 25 26 8 20 10 11 21 5 17 9 12 22 6 18 4 12 22 4 12 22 4 12 22 1 23 24 1 23 24 1 23 24 2 25 26 2 25 26 2 25 26 27 28 29 27 28 29 30 31 32 30 31 32 33 34 35 33 34 35 36 37 38 36 37 38 177.7233 57.5898 -59.7297 -0.0864 -179.9992 176.6297 54.8017 -61.0731 -0.0833 -179.9999 149.0313 -89.1164 29.3153 0.0074 179.9766 -148.6419 84.3247 -29.3933 -0.0022 179.9799 178.5098 -58.4332 57.9769 58.3023 -178.6407 -62.2306 -60.0984 62.9586 179.3687 -59.8095 59.209 178.3954 59.7613 178.7798 -62.0337 179.1121 -61.8694 57.3171 66.1498 -172.5749 -54.5616 -58.0151 63.2602 -178.7265 -176.4243 -55.149 62.8644 60.7847 179.8351 -61.0817 -119.2452 -0.1948 118.8884 61.012 -179.925 -60.8689 -119.0055 0.0575 119.1137 -60.9028 -179.8379 61.2135 119.1837 0.2486 -118.7 -60.9425 -179.8769 61.1708 119.1403 0.2059 -118.7464 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 182 228 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= 13530 NPrTT= 66902 LenC2= 11439 LenP2D= 34421. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 2.67D-03 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00100 0.00319 0.00550 0.00642 0.00733 0.00763 0.00824 0.01046 0.01097 0.01424 0.02069 0.02545 0.02629 0.03148 0.03577 0.03767 0.03865 0.03973 0.04133 0.04396 0.04714 0.05050 0.05348 0.05559 0.06091 0.06200 0.06695 0.07032 0.07151 0.07307 0.07612 0.07658 0.07705 0.07770 0.08542 0.09431 0.11094 0.11652 0.13870 0.14215 0.14849 0.15704 0.15908 0.15963 0.15991 0.16007 0.16017 0.16118 0.16125 0.16156 0.16341 0.16508 0.16653 0.17129 0.18680 0.20480 0.21045 0.22685 0.24491 0.24600 0.24847 0.24949 0.25036 0.25082 0.25189 0.25327 0.25524 0.25658 0.27151 0.27545 0.28617 0.29471 0.29802 0.31134 0.32009 0.32169 0.32664 0.33148 0.33869 0.34027 0.34098 0.34131 0.34186 0.34234 0.34299 0.34326 0.34361 0.34368 0.34388 0.34413 0.34433 0.34445 0.34472 0.34472 0.34537 0.34704 0.35846 0.40095 0.41550 0.45087 0.49412 0.51628 0.64645 0.86331 0.91612 0.93554 0.93944 RFO step: Lambda=-3.92624080D-07. 1 2 3 0.00133605 0.00000159 0.00000000 0.00000078 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 3.57451 3.52554 3.57387 3.52569 2.81938 2.66510 2.81877 2.66542 2.36452 2.36445 2.36522 2.36516 2.91182 2.89375 2.09303 2.89389 2.09299 2.07984 2.08874 2.08872 2.07990 2.84829 2.84825 2.85808 2.85816 2.08963 2.07934 2.07988 2.07996 2.07925 2.08958 2.09212 2.08350 2.08227 2.08223 2.08360 2.09204 1.73389 1.73404 2.04555 2.04572 1.83807 1.90875 1.89260 2.00604 1.92509 1.89026 1.83883 1.90848 1.89278 2.00482 1.92512 1.89083 1.97835 1.86874 1.84612 1.92042 1.93163 1.91599 1.97776 1.84606 1.86956 1.93128 1.92073 1.91587 2.14362 1.92461 2.21458 2.14353 1.92440 2.21490 2.14465 1.96222 2.17568 2.14494 1.96225 2.17539 1.88114 1.91935 1.94030 1.89634 1.89104 1.93415 1.94018 1.91952 1.88106 1.93400 1.89102 1.89653 1.88144 1.91864 1.95966 1.88691 1.89091 1.92417 1.95977 1.91839 1.88182 1.92400 1.89106 1.88670 -2.01016 2.15201 0.10931 -0.10062 3.00437 2.01001 -0.10865 -2.15156 0.10135 -3.00440 2.35361 -1.76489 0.29301 0.03187 -3.08212 -2.34955 1.77010 -0.28842 -0.03258 3.08226 -3.14144 -1.04013 1.10250 1.03991 3.14122 -0.99933 -1.10284 0.99847 3.14110 -1.04595 1.04584 -3.11672 1.01655 3.10834 -1.05422 -3.10531 -1.01352 1.10711 1.04582 3.11588 -1.04685 -1.01668 1.05338 -3.10935 3.10557 -1.10756 1.01290 1.51118 -2.70749 -0.55881 -1.60141 0.46309 2.61177 0.56219 2.71072 -1.50767 -2.60752 -0.45899 1.60581 -1.66693 2.56328 0.41446 1.43729 -0.61568 -2.76450 -0.41035 -2.55884 1.67154 2.76782 0.61933 -1.43347 -0.00013 0.00005 -0.00002 0.00001 -0.00008 -0.00008 0.00001 -0.00012 -0.00001 -0.00001 -0.00006 -0.00003 -0.00009 0.00004 -0.00001 0.00009 -0.00001 0.00004 0.00000 0.00001 0.00001 0.00000 0.00000 0.00003 0.00002 -0.00006 0.00001 0.00004 0.00002 0.00003 -0.00004 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00003 -0.00003 -0.00005 -0.00005 -0.00001 0.00011 -0.00003 -0.00014 0.00004 0.00004 -0.00011 0.00010 -0.00001 0.00003 0.00000 -0.00003 -0.00008 0.00006 0.00001 0.00005 -0.00001 -0.00002 0.00006 -0.00002 -0.00003 -0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00003 0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00002 -0.00003 -0.00001 0.00004 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00003 -0.00001 -0.00002 0.00005 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00007 0.00002 0.00001 0.00002 0.00001 -0.00002 -0.00003 0.00000 -0.00004 -0.00001 0.00004 -0.00007 0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00003 0.00000 -0.00004 -0.00003 0.00004 0.00003 -0.00007 0.00000 -0.00001 -0.00005 0.00002 0.00001 -0.00001 0.00004 0.00004 -0.00004 0.00001 0.00001 -0.00006 -0.00001 -0.00001 -0.00003 -0.00002 -0.00003 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00003 0.00000 0.00001 -0.00001 -0.00004 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00002 0.00001 0.00002 0.00001 -0.00010 0.00005 -0.00001 0.00003 0.00000 0.00002 0.00004 -0.00001 0.00001 0.00001 -0.00004 -0.00001 -0.00004 0.00004 -0.00001 0.00002 0.00000 0.00004 -0.00003 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 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-0.00003 -0.00017 -0.00008 -0.00009 0.00158 0.00166 0.00146 0.00149 0.00157 0.00137 -0.00126 -0.00146 -0.00146 -0.00151 -0.00171 -0.00171 -0.00011 -0.00009 -0.00007 -0.00020 -0.00019 -0.00016 -0.00021 -0.00028 -0.00025 0.00042 0.00036 0.00038 -0.00038 0.00003 -0.00007 -0.00004 -0.00019 -0.00004 0.00001 -0.00013 -0.00005 -0.00001 -0.00007 -0.00002 -0.00010 0.00022 -0.00002 0.00018 -0.00003 0.00004 0.00002 0.00002 0.00001 0.00006 0.00004 0.00009 0.00003 -0.00015 0.00002 0.00011 0.00007 0.00006 -0.00014 -0.00003 0.00003 0.00000 0.00001 -0.00001 0.00001 0.00010 0.00004 -0.00019 -0.00013 0.00003 0.00025 0.00006 -0.00037 -0.00007 0.00012 -0.00043 0.00051 -0.00008 0.00032 -0.00015 -0.00017 -0.00004 0.00027 -0.00001 0.00004 -0.00022 -0.00004 0.00019 0.00004 -0.00007 -0.00005 -0.00006 -0.00006 -0.00018 -0.00005 0.00022 -0.00005 -0.00003 0.00007 0.00012 -0.00005 -0.00007 -0.00003 -0.00003 0.00006 0.00024 0.00000 -0.00016 0.00026 0.00003 -0.00034 -0.00010 -0.00014 0.00028 -0.00027 0.00007 0.00019 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-0.00056 -0.00130 -0.00089 -0.00035 -0.00109 0.00060 -0.00011 0.00021 -0.00032 -0.00102 -0.00071 -0.00018 -0.00019 0.00014 -0.00017 -0.00019 0.00015 -0.00072 -0.00076 -0.00076 0.00011 0.00008 0.00007 3.57403 3.52563 3.57378 3.52569 2.81919 2.66508 2.81883 2.66529 2.36448 2.36445 2.36512 2.36514 2.91168 2.89401 2.09299 2.89408 2.09296 2.07991 2.08873 2.08874 2.07993 2.84832 2.84829 2.85818 2.85819 2.08941 2.07939 2.08001 2.08004 2.07936 2.08938 2.09209 2.08353 2.08226 2.08223 2.08358 2.09209 1.73398 1.73400 2.04542 2.04558 1.83808 1.90896 1.89269 2.00563 1.92499 1.89046 1.83829 1.90900 1.89271 2.00518 1.92498 1.89067 1.97824 1.86912 1.84609 1.92045 1.93144 1.91590 1.97795 1.84614 1.86945 1.93129 1.92066 1.91578 2.14349 1.92452 2.21479 2.14351 1.92441 2.21490 2.14478 1.96215 2.17562 2.14486 1.96220 2.17549 1.88147 1.91931 1.94009 1.89664 1.89114 1.93370 1.94004 1.91931 1.88147 1.93364 1.89120 1.89669 1.88168 1.91855 1.95967 1.88685 1.89104 1.92396 1.95981 1.91854 1.88161 1.92391 1.89112 1.88674 -2.00981 2.15211 0.10935 -0.10128 3.00371 2.00910 -0.10973 -2.15252 0.10047 -3.00447 2.35431 -1.76454 0.29378 0.03202 -3.08179 -2.35176 1.76748 -0.29112 -0.03175 3.08222 3.14122 -1.04016 1.10243 1.03935 3.14115 -0.99945 -1.10330 0.99850 3.14109 -1.04578 1.04646 -3.11631 1.01664 3.10887 -1.05390 -3.10549 -1.01325 1.10716 1.04542 3.11571 -1.04718 -1.01699 1.05330 -3.10959 3.10529 -1.10760 1.01269 1.51008 -2.70806 -0.56012 -1.60231 0.46274 2.61068 0.56279 2.71062 -1.50746 -2.60783 -0.46001 1.60510 -1.66711 2.56310 0.41461 1.43712 -0.61586 -2.76436 -0.41107 -2.55960 1.67078 2.76793 0.61940 -1.43340 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000143 0.000036 0.004926 0.001336 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.809786e-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 1 1 2 2 3 3 4 4 5 6 7 8 9 9 9 10 10 11 11 12 12 13 14 15 16 17 17 17 18 18 18 19 19 19 20 20 20 11 15 12 16 9 13 10 14 13 14 15 16 10 11 21 12 22 23 24 25 26 17 18 19 20 27 28 29 30 31 32 33 34 35 36 37 38 1.8916 1.8656 1.8912 1.8657 1.492 1.4103 1.4916 1.4105 1.2513 1.2512 1.2516 1.2516 1.5409 1.5313 1.1076 1.5314 1.1076 1.1006 1.1053 1.1053 1.1006 1.5072 1.5072 1.5124 1.5125 1.1058 1.1003 1.1006 1.1007 1.1003 1.1058 1.1071 1.1025 1.1019 1.1019 1.1026 1.1071 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 = -0.0001|-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 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 11 12 9 10 3 3 3 10 10 11 4 4 4 9 9 12 1 1 1 9 9 23 2 2 2 10 10 25 3 3 5 4 4 6 1 1 7 2 2 8 13 13 13 27 27 28 14 14 14 30 30 31 15 15 15 33 33 34 16 16 16 36 36 37 1 2 3 4 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 15 16 13 14 10 11 21 11 21 21 9 12 22 12 22 22 9 23 24 23 24 24 10 25 26 25 26 26 5 17 17 6 18 18 7 19 19 8 20 20 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 99.3443 99.3534 117.2013 117.2109 105.3138 109.3631 108.4379 114.9374 110.2993 108.3042 105.3574 109.3477 108.4482 114.8677 110.3012 108.3364 113.3511 107.0707 105.7746 110.0321 110.674 109.7783 113.3175 105.7713 107.118 110.6541 110.0499 109.7713 122.8205 110.272 126.8861 122.8153 110.2599 126.9046 122.8796 112.4269 124.6573 122.8958 112.4286 124.6408 107.7815 109.9704 111.1711 108.6523 108.3484 110.8184 111.1641 109.9803 107.7769 110.8101 108.3477 108.6634 107.7983 109.9299 112.2805 108.1121 108.3413 110.2466 112.2864 109.9154 107.8204 110.237 108.3498 108.1001 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 11 11 16 16 16 12 12 13 13 13 9 9 14 14 14 10 10 3 3 3 11 11 11 21 21 21 3 3 3 10 10 10 21 21 21 4 4 4 9 9 9 22 22 22 3 3 3 5 5 5 4 4 4 6 6 6 1 1 1 7 7 7 2 2 2 8 8 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 11 11 11 15 15 12 12 12 16 16 9 9 9 13 13 10 10 10 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 9 23 24 7 19 10 25 26 8 20 10 11 21 5 17 9 12 22 6 18 4 12 22 4 12 22 4 12 22 1 23 24 1 23 24 1 23 24 2 25 26 2 25 26 2 25 26 27 28 29 27 28 29 30 31 32 30 31 32 33 34 35 33 34 35 36 37 38 36 37 -115.1736 123.3009 6.2631 -5.7653 172.1375 115.1648 -6.2249 -123.2755 5.8071 -172.1394 134.852 -101.1205 16.7885 1.8263 -176.5926 -134.6191 101.4195 -16.5254 -1.8668 176.6005 180.0089 -59.595 63.1688 59.5827 179.9789 -57.2574 -63.1883 57.2079 179.9716 -59.9287 59.922 -178.5749 58.244 178.0946 -60.4022 -177.9213 -58.0707 63.4325 59.9209 178.5266 -59.9803 -58.2513 60.3544 -178.1525 177.9358 -63.4585 58.0347 86.5844 -155.128 -32.0177 -91.7543 26.5333 149.6436 32.2111 155.313 -86.3832 -149.3998 -26.2979 92.0059 -95.5081 146.8654 23.747 82.3507 -35.2758 -158.3942 -23.5112 -146.6109 95.7722 158.5846 35.4849 -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 = -0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 304.2547999999998 AuxInfo=1/0/N:17,18,19,20,11,12,13,14,15,16,9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:7.3,8.3,9.3,10.3,13.1,14.1,15.1,16.1/rA:38SSOOO1O1O1O1CCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3;s4s9;s1s9;s2s10;s3s5;s4s6;s1s7;s2s8;s13;s14;s15;s16;s9;s10;s11;s11;s12;s12;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.860905 0.000000 3.084828 3.776415 0.000000 3.712321 3.200209 3.662622 0.000000 4.636086 4.419080 2.310142 4.995375 0.000000 4.275062 4.638190 4.922892 2.310182 6.814384 0.000000 2.645103 7.524771 4.993096 5.162204 5.536337 6.139964 0.000000 7.325711 2.644985 5.116176 5.061050 6.186598 5.452293 9.478885 0.000000 2.777933 3.303243 1.427039 2.438174 2.722188 4.127492 4.394684 5.199678 0.000000 3.189115 2.824800 2.404280 1.426532 4.119870 2.722092 5.164269 4.398284 1.541884 0.000000 1.822143 4.720525 2.414720 2.936762 3.333798 4.463989 2.863406 6.681633 1.534746 2.548009 0.000000 4.587473 1.821501 2.961613 2.402321 4.527813 3.239145 6.670135 2.863571 2.600036 1.536468 3.947367 0.000000 4.060400 4.276540 1.365266 4.740147 1.223595 6.233807 5.488874 5.667670 2.363172 3.603923 3.149447 3.961818 0.000000 4.183959 4.126225 4.706948 1.365439 6.286353 1.223607 5.690450 5.497494 3.628617 2.363023 3.920762 3.087724 5.910486 0.000000 1.760483 7.319779 4.576697 4.904380 5.592289 5.509528 1.225001 9.004543 4.149427 4.724554 2.743848 6.208411 5.275063 5.288826 0.000000 7.216252 1.760614 4.902220 4.683968 5.605818 5.558670 9.123921 1.225055 4.795653 4.174405 6.287562 2.744002 5.314668 5.330349 8.801384 0.000000 4.865569 5.248953 2.342789 5.967893 2.407609 7.142179 6.459232 6.043922 3.669274 4.680554 4.393896 4.808957 1.498576 7.019847 6.094085 5.911599 0.000000 5.204634 4.974992 5.960248 2.343193 7.248232 2.407721 6.142159 6.528208 4.718631 3.669210 4.791130 4.347016 7.061263 1.498685 5.955417 6.216769 8.288104 0.000000 2.727709 8.541742 5.686047 6.028287 6.890673 6.145166 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5.901702 4.852611 6.274337 4.885498 6.624478 1.792145 0.000000 4.722524 5.734210 2.495870 6.146943 3.298600 7.010423 7.213870 4.016300 3.972879 4.750131 4.586025 4.897571 2.163662 7.092099 6.533270 4.905993 1.100627 8.416476 7.308831 5.870185 4.442286 4.716796 4.440332 5.671284 4.094006 5.779325 1.788960 1.811896 0.000000 5.737479 4.721405 6.148460 2.496550 7.015377 3.297957 4.020748 7.213814 4.752347 3.973011 4.901977 4.585223 7.095174 2.163585 4.909585 6.532555 8.418609 1.100667 5.872223 7.308053 4.720021 4.442038 5.785147 4.100274 5.670516 4.439444 8.550681 9.241078 8.622227 0.000000 5.883223 5.907784 6.884777 3.306237 8.199339 2.675073 3.981744 8.164888 5.622207 4.588842 5.622993 5.266818 8.043639 2.148419 4.698423 7.682028 9.228668 1.100290 5.213378 8.661554 5.902572 4.633306 6.623758 4.885224 6.277737 4.858760 9.350199 10.147032 9.238080 1.811797 0.000000 4.811747 5.827854 6.150026 2.850945 7.283858 2.987234 2.535453 7.980448 4.768591 4.188390 4.391551 5.261375 7.239432 2.124175 3.548973 7.489161 8.530363 1.105759 4.401118 8.391610 5.011312 4.337110 5.274069 3.472061 6.230974 5.222879 8.845096 9.346022 8.547735 1.788965 1.792211 0.000000 3.316773 7.569964 5.927598 4.689768 7.953484 3.141287 2.906731 8.536456 5.335464 4.795510 4.675892 6.024314 7.288312 3.868287 2.129966 8.680126 8.018865 4.566944 1.107103 9.988260 6.277666 3.961779 5.525093 4.542262 6.437486 5.979223 8.436869 8.919354 7.485852 5.603214 4.704873 4.274769 0.000000 3.715106 8.612924 6.768549 5.568846 8.520076 4.494688 2.674321 9.687361 6.058694 5.869190 4.998042 7.270854 8.010455 4.857614 2.154032 9.742325 8.840334 5.166630 1.102539 10.928739 6.890789 5.226319 5.625890 4.679579 7.736952 7.370384 9.426986 9.612686 8.326499 6.149337 5.381040 4.502224 1.788910 0.000000 2.788289 8.265629 5.812346 5.581069 7.750143 4.564596 3.321371 8.836052 5.482297 5.404374 4.532646 6.738453 7.041406 5.127290 2.182958 9.104998 7.628499 5.895588 1.101888 10.371005 6.468025 4.590002 5.091429 4.631971 6.957710 6.939035 8.227561 8.399467 6.965616 6.835952 6.238265 5.436092 1.790973 1.808477 0.000000 8.261757 2.787489 5.577167 5.808826 4.565127 7.752824 8.829682 3.321689 5.399279 5.479999 6.731259 4.531918 5.126329 7.041332 9.100920 2.183054 5.894942 7.626197 10.368736 1.101868 4.582876 6.466411 6.929803 6.949989 4.631665 5.091859 5.433270 6.242112 6.832881 6.962460 8.402524 8.218428 10.251361 11.165749 10.773625 0.000000 8.613165 3.713990 5.568273 6.766894 4.499524 8.523513 9.684844 2.674689 5.867640 6.058379 7.267902 4.997448 4.860583 8.011489 9.742152 2.153929 5.169640 8.839306 10.930280 1.102596 5.223045 6.891007 7.365635 7.733450 4.679456 5.624869 4.501436 5.389857 6.149528 8.324381 9.615949 9.420653 10.818792 11.828523 11.170055 1.808403 0.000000 7.568827 3.319657 4.688559 5.929308 3.143982 7.957853 8.534240 2.905430 4.794665 5.336966 6.021144 4.677599 3.868855 7.291752 8.679293 2.130263 4.566237 8.021357 9.988537 1.107062 3.960047 6.278903 5.973647 6.434415 4.542597 5.527251 4.269640 4.708306 5.601406 7.489663 8.925539 8.432871 10.028049 10.818020 10.253149 1.791019 1.788787 0.000000 0.4369933 0.1911054 0.1491763 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= 240 240 240 241 241 MxSgAt= 38 MxSgA2= 38. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 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= 13530 NPrTT= 66902 LenC2= 11731 LenP2D= 35832. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 2.91D-03 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 243 244 244 244 244 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1713.65435190264 -1713.07048194864 0.583869954000 -1714.06400927504 -0.993527326399 -1714.22021978173 -0.156210506696 -1714.25661054754 -0.036390765805 -1714.26191949118 -0.005308943636 -1714.26226795716 -0.000348465984 -1714.26235356498 -0.000085607820 -1714.26236666488 -0.000013099903 -1714.26251709717 -0.000150432291 -1714.26251642288 0.000000674295 -1714.26251779948 -0.000001376599 -1714.26251804696 -0.000000247483 -1714.26251815716 -0.000000110195 -1714.26251816128 -0.000000004129 -1714.26251816180 -0.000000000514 -1714.26251816182 -0.000000000023 -1714.26251816182 0.000000000003 -1714.26251816 18 1.709538832367e+03 -7.915871509166e+03 2.554903817009e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516429059. IVT= 212666 IEndB= 212666 NGot= 2818572288 MDV= 2310240242 LenX= 2310240242 LenY= 2310176297 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.34677981e-02 2.34999164e-02 -6.07707109e-03 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 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.020261052 0.003804696 -0.036688425 -0.020074854 -0.003163851 0.041652463 0.006887340 0.009926176 -0.018941224 -0.008656285 -0.010463744 0.024814104 -0.001072518 0.002935200 0.041072225 0.001209571 -0.004510347 -0.041155081 -0.006241752 -0.006520449 0.046396199 0.001643222 0.006566017 -0.046763765 -0.011693285 0.036359729 0.019927180 0.019801066 -0.025992132 -0.024080934 0.010362146 -0.006069732 0.017583513 -0.010694115 -0.001920122 -0.017709850 0.004737404 -0.031540290 -0.028327617 -0.005376328 0.031861085 0.027578848 -0.020070314 0.005925856 -0.018925659 0.021438167 -0.006821614 0.016331706 0.000836748 -0.006898724 0.001756371 -0.000628212 0.006814580 -0.002216207 -0.006276753 0.000807783 -0.000352263 0.006176246 -0.000736819 -0.000195249 0.002874951 -0.005202224 0.004977397 -0.004779794 0.003724588 -0.005685238 -0.000910540 -0.002987705 0.004190759 -0.000085632 0.003120687 0.002680532 0.001039478 -0.002762045 -0.003514799 -0.001689845 0.003376584 -0.004063400 0.002506892 0.001662880 -0.007724962 0.000448922 -0.003398183 0.002315555 -0.002830355 0.001138097 -0.007696939 0.002781051 -0.000760812 0.007793781 -0.000435771 0.003292207 -0.002469826 -0.002607416 -0.001314846 0.007757997 0.001337549 0.004259510 -0.006728988 -0.003788696 -0.000071648 0.003024119 0.000467324 -0.002230889 -0.007700384 0.000425575 0.002152972 0.007740413 0.003416514 -0.000053933 -0.003434065 -0.000738753 -0.004308536 0.006781715 0.046763765 0.014420888 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1714.30364948279 -1714.30369252033 -0.000043037540 -1714.30368994839 0.000002571942 -1714.30369304598 -0.000003097588 -1714.30369306869 -0.000000022706 -1714.30369308504 -0.000000016357 -1714.30369308572 -0.000000000679 -1714.30369308587 -0.000000000145 -1714.30369308595 -0.000000000088 -1714.30369309 9 1.707985495852e+03 -8.026933559064e+03 2.612079433922e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516429059. IVT= 212666 IEndB= 212666 NGot= 2818572288 MDV= 2310240242 LenX= 2310240242 LenY= 2310176297 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 O O O O O O O O O O O O O O O O O O O O O O O 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AuxInfo=1/0/N:17,18,19,20,11,12,13,14,15,16,9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:7.3,8.3,9.3,10.3,13.1,14.1,15.1,16.1/rA:38SSOOO1O1O1O1CCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3;s4s9;s1s9;s2s10;s3s5;s4s6;s1s7;s2s8;s13;s14;s15;s16;s9;s10;s11;s11;s12;s12;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2107 CBGUSER 000162250 EM64L-G09RevD.01 4-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C12H18O6S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 304.2547999999998 0 1 AuxInfo=1/0/N:17,18,19,20,11,12,13,14,15,16,9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:7.3,8.3,9.3,10.3,13.1,14.1,15.1,16.1/rA:38SSOOO1O1O1O1CCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3;s4s9;s1s9;s2s10;s3s5;s4s6;s1s7;s2s8;s13;s14;s15;s16;s9;s10;s11;s11;s12;s12;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22038.inp" -scrdir="/scratch/" chk=000162250-Freq.chk nprocshared=8 mem=21GB #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 000162250 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000385 0.000087 0.066519 0.014071 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.747554e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1992.5649106300 252 576 252 85 85 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 0 304.2547999999998 AuxInfo=1/0/N:17,18,19,20,11,12,13,14,15,16,9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:7.3,8.3,9.3,10.3,13.1,14.1,15.1,16.1/rA:38SSOOO1O1O1O1CCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3;s4s9;s1s9;s2s10;s3s5;s4s6;s1s7;s2s8;s13;s14;s15;s16;s9;s10;s11;s11;s12;s12;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.004233 0.000000 3.201872 3.824111 0.000000 3.826224 3.200440 3.702401 0.000000 4.973097 4.021935 2.338273 4.928006 0.000000 4.018331 4.977153 4.925761 2.338334 6.765785 0.000000 2.753625 6.438260 5.137375 3.389096 6.499480 3.409780 0.000000 6.439448 2.753877 3.386923 5.137231 3.411609 6.503856 7.876113 0.000000 2.866887 3.314873 1.491952 2.411776 2.784409 4.039101 4.023092 4.001263 0.000000 3.317096 2.866105 2.411329 1.491632 4.040969 2.784508 4.002781 4.023660 1.540870 0.000000 1.891550 4.722364 2.466936 2.939217 3.583424 4.228946 2.969822 5.481579 1.531306 2.590150 0.000000 4.724836 1.891209 2.937344 2.466504 4.231565 3.587962 5.483699 2.970402 2.589208 1.531382 3.965932 0.000000 4.354486 4.109669 1.410312 4.764395 1.251251 6.256624 6.269661 3.085968 2.477611 3.589058 3.369280 3.786294 0.000000 4.108543 4.356465 4.763288 1.410480 6.257665 1.251213 3.085698 6.272067 3.588159 2.477605 3.785530 3.371845 5.971517 0.000000 1.865634 6.643897 4.730997 3.752439 6.395166 3.398648 1.251622 7.684935 3.926199 3.921484 2.864354 5.410438 5.946374 3.471653 0.000000 6.643470 1.865716 3.749759 4.729876 3.401088 6.399004 7.683074 1.251592 3.918837 3.925771 5.406895 2.864347 3.472005 5.948126 7.693356 0.000000 5.159634 5.128191 2.394532 6.001586 2.470104 7.188430 7.419248 3.295001 3.787000 4.663074 4.605373 4.641530 1.507249 7.102924 6.904916 4.099864 0.000000 5.127975 5.159900 6.000959 2.394475 7.189496 2.470249 3.295576 7.420253 4.662545 3.786738 4.641718 4.606503 7.103098 1.507228 4.100123 6.905074 8.354044 0.000000 2.814423 7.799304 5.800432 4.892934 7.679344 3.819985 2.450912 8.703689 5.203599 4.983933 4.262513 6.359029 7.079517 4.290744 1.512431 8.833640 7.846620 4.903050 0.000000 7.797735 2.814558 4.890694 5.799040 3.822545 7.682781 8.700089 2.450744 4.981127 5.203017 6.354471 4.262487 4.291401 7.080860 8.832054 1.512476 4.903416 7.846207 10.071032 0.000000 3.831782 2.856495 2.120832 2.680153 2.314210 4.728257 4.607154 3.820806 1.107583 2.187503 2.153361 2.836623 2.517665 4.039435 4.745683 3.447032 3.987568 4.880625 6.118763 4.252113 0.000000 2.859852 3.831382 2.679349 2.120671 4.728934 2.313145 3.824017 4.608166 2.187511 1.107561 2.838267 2.153832 4.039420 2.517134 3.451424 4.745675 4.880503 3.987365 4.256626 6.118554 3.106369 0.000000 2.451847 5.288653 2.714008 3.933279 3.229646 5.328572 3.710183 5.761950 2.170451 3.528823 1.100603 4.756385 3.196180 4.855125 3.600084 5.707562 4.402511 5.610763 4.960138 6.483858 2.472874 3.832394 0.000000 2.436484 4.884058 3.434970 2.615320 4.328717 3.987763 2.261029 6.137359 2.182143 2.864519 1.105317 4.292013 4.308744 3.321370 2.617669 5.873412 5.631706 3.866959 4.124337 6.741304 2.520432 3.202270 1.804534 0.000000 4.886114 2.436119 2.611959 3.434385 3.988800 4.332872 6.139034 2.261513 2.862626 2.181948 4.290952 1.105303 3.320702 4.310875 5.876697 2.617526 3.865510 5.632661 6.746090 4.124211 3.199403 2.520852 4.947740 4.852674 0.000000 5.292153 2.452229 3.931216 2.714347 5.331256 3.237316 5.766340 3.710507 3.528383 2.170768 4.757476 1.100635 4.855568 3.200870 5.713071 3.600360 5.609825 4.405457 6.490493 4.960521 3.831440 2.473485 5.652511 4.950428 1.804473 0.000000 5.832219 4.811965 2.852814 6.152586 2.985616 7.288322 7.983102 2.534344 4.190041 4.771954 5.262193 4.393849 2.124271 7.242982 7.493760 3.547437 1.105783 8.533071 8.398011 4.398400 4.336613 5.015510 5.220817 6.231817 3.473961 5.275931 0.000000 5.903335 5.886386 3.305630 6.885606 2.675358 8.197279 8.160630 3.984966 4.588484 5.622788 5.263095 5.624356 2.148349 8.043013 7.677947 4.702175 1.100339 9.228362 8.657560 5.218511 4.633994 5.901702 4.852611 6.274337 4.885498 6.624477 1.792145 0.000000 4.722523 5.734210 2.495869 6.146943 3.298601 7.010423 7.213870 4.016301 3.972879 4.750131 4.586025 4.897572 2.163662 7.092099 6.533271 4.905993 1.100627 8.416477 7.308831 5.870185 4.442286 4.716796 4.440332 5.671285 4.094006 5.779325 1.788960 1.811896 0.000000 5.737478 4.721405 6.148460 2.496549 7.015376 3.297956 4.020748 7.213814 4.752346 3.973011 4.901977 4.585222 7.095174 2.163585 4.909584 6.532555 8.418609 1.100666 5.872222 7.308053 4.720021 4.442037 5.785147 4.100273 5.670515 4.439444 8.550681 9.241078 8.622226 0.000000 5.883222 5.907784 6.884777 3.306236 8.199339 2.675073 3.981745 8.164887 5.622206 4.588841 5.622993 5.266817 8.043638 2.148419 4.698422 7.682027 9.228667 1.100290 5.213378 8.661554 5.902572 4.633305 6.623758 4.885224 6.277737 4.858759 9.350199 10.147031 9.238080 1.811797 0.000000 4.811747 5.827855 6.150027 2.850945 7.283858 2.987234 2.535453 7.980449 4.768592 4.188391 4.391552 5.261375 7.239433 2.124175 3.548972 7.489161 8.530364 1.105760 4.401118 8.391611 5.011313 4.337110 5.274070 3.472061 6.230975 5.222879 8.845097 9.346023 8.547736 1.788965 1.792211 0.000000 3.316772 7.569964 5.927597 4.689768 7.953484 3.141286 2.906730 8.536456 5.335463 4.795510 4.675891 6.024313 7.288311 3.868287 2.129966 8.680126 8.018865 4.566944 1.107103 9.988259 6.277665 3.961778 5.525093 4.542262 6.437485 5.979223 8.436868 8.919353 7.485852 5.603214 4.704873 4.274769 0.000000 3.715107 8.612924 6.768549 5.568846 8.520076 4.494688 2.674321 9.687362 6.058694 5.869191 4.998042 7.270854 8.010456 4.857615 2.154032 9.742326 8.840335 5.166630 1.102540 10.928740 6.890790 5.226319 5.625890 4.679579 7.736952 7.370384 9.426987 9.612686 8.326500 6.149337 5.381040 4.502224 1.788910 0.000000 2.788289 8.265629 5.812346 5.581070 7.750142 4.564597 3.321371 8.836052 5.482297 5.404374 4.532646 6.738453 7.041406 5.127291 2.182959 9.104998 7.628499 5.895588 1.101888 10.371005 6.468025 4.590002 5.091430 4.631971 6.957710 6.939035 8.227561 8.399468 6.965616 6.835952 6.238265 5.436093 1.790973 1.808478 0.000000 8.261756 2.787489 5.577168 5.808826 4.565128 7.752824 8.829682 3.321690 5.399279 5.479999 6.731259 4.531918 5.126330 7.041332 9.100920 2.183054 5.894943 7.626198 10.368736 1.101868 4.582876 6.466411 6.929803 6.949990 4.631665 5.091859 5.433271 6.242112 6.832882 6.962460 8.402523 8.218429 10.251361 11.165750 10.773625 0.000000 8.613164 3.713990 5.568273 6.766894 4.499524 8.523512 9.684844 2.674689 5.867639 6.058378 7.267902 4.997448 4.860583 8.011489 9.742152 2.153929 5.169640 8.839306 10.930279 1.102596 5.223044 6.891007 7.365635 7.733450 4.679456 5.624869 4.501436 5.389856 6.149529 8.324381 9.615948 9.420654 10.818792 11.828523 11.170055 1.808403 0.000000 7.568827 3.319656 4.688560 5.929308 3.143982 7.957852 8.534240 2.905430 4.794665 5.336966 6.021144 4.677599 3.868855 7.291751 8.679293 2.130262 4.566237 8.021357 9.988537 1.107061 3.960046 6.278902 5.973647 6.434415 4.542597 5.527250 4.269640 4.708306 5.601406 7.489662 8.925538 8.432872 10.028048 10.818020 10.253149 1.791019 1.788787 0.000000 C12H18O6S2 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 0 304.2547999999998 AuxInfo=1/0/N:17,18,19,20,11,12,13,14,15,16,9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:7.3,8.3,9.3,10.3,13.1,14.1,15.1,16.1/rA:38SSOOO1O1O1O1CCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3;s4s9;s1s9;s2s10;s3s5;s4s6;s1s7;s2s8;s13;s14;s15;s16;s9;s10;s11;s11;s12;s12;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4369932 0.1911054 0.1491763 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= 13530 NPrTT= 66902 LenC2= 11731 LenP2D= 35832. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 2.91D-03 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 244 244 244 245 245 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1713.72949723970 -1713.08509118768 0.644406052025 -1714.07892115624 -0.993829968560 -1714.24433818367 -0.165417027430 -1714.29394124618 -0.049603062518 -1714.30271531145 -0.008774065263 -1714.30372386621 -0.001008554761 -1714.30387483486 -0.000150968653 -1714.30389959571 -0.000024760847 -1714.30390319962 -0.000003603911 -1714.30370041627 0.000202783353 -1714.30370055784 -0.000000141577 -1714.30370114315 -0.000000585311 -1714.30370176122 -0.000000618070 -1714.30370188683 -0.000000125609 -1714.30370188753 -0.000000000699 -1714.30370188816 -0.000000000627 -1714.30370188825 -0.000000000087 -1714.30370188819 0.000000000061 -1714.30370189 19 1.707985421418e+03 -8.026933423572e+03 2.612079389636e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516429475. IVT= 213082 IEndB= 213082 NGot= 2818572288 MDV= 2310239826 LenX= 2310239826 LenY= 2310175881 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= 31878 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= 2818571652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516227719. 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= 31878 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= 1.42D-14 1.00D-09 XBig12= 3.27D+02 6.57D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.42D-14 1.00D-09 XBig12= 1.07D+02 1.75D+00. 114 vectors produced by pass 2 Test12= 1.42D-14 1.00D-09 XBig12= 4.35D-01 8.22D-02. 114 vectors produced by pass 3 Test12= 1.42D-14 1.00D-09 XBig12= 2.17D-04 1.18D-03. 83 vectors produced by pass 4 Test12= 1.42D-14 1.00D-09 XBig12= 2.10D-08 1.26D-05. 6 vectors produced by pass 5 Test12= 1.42D-14 1.00D-09 XBig12= 1.93D-12 1.15D-07. 2 vectors produced by pass 6 Test12= 1.42D-14 1.00D-09 XBig12= 5.41D-16 2.42D-09. InvSVY: IOpt=1 It= 1 EMax= 1.23D-14 Solved reduced A of dimension 547 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 242.616 -26.770 165.545 -15.222 -16.957 144.789 383.627 -77.886 301.580 -31.435 -77.286 321.383 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2645.700S Mon Sep 4 12:15:29 2017 -88.10336 -88.10332 -18.81241 -18.81240 -18.78294 -18.78290 -18.76840 -18.76835 -10.03840 -10.03836 -10.02164 -10.02161 -9.97919 -9.97911 -9.93940 -9.93939 -9.91611 -9.91608 -9.90567 -9.90564 -7.70463 -7.70458 -5.72707 -5.72703 -5.72215 -5.72211 -5.71560 -5.71555 -1.01542 -1.01180 -0.98079 -0.98073 -0.94157 -0.93623 -0.76887 -0.74406 -0.71777 -0.70305 -0.68882 -0.68704 -0.66375 -0.63773 -0.58839 -0.57262 -0.52248 -0.50757 -0.48370 -0.47410 -0.45058 -0.44708 -0.44487 -0.43880 -0.42857 -0.42456 -0.41928 -0.41570 -0.40965 -0.40905 -0.40533 -0.40036 -0.39456 -0.38839 -0.38509 -0.37049 -0.36297 -0.36284 -0.35721 -0.34574 -0.33609 -0.33370 -0.33203 -0.32795 -0.32740 -0.32423 -0.32314 -0.29982 -0.28834 -0.27534 -0.26156 -0.23872 -0.23802 -0.23241 -0.23149 -0.22785 -0.22699 -0.07524 -0.07456 -0.05272 -0.05088 -0.01118 -0.00818 0.00960 0.01722 0.03095 0.08077 0.09136 0.09599 0.09717 0.10873 0.10964 0.11929 0.11954 0.12647 0.13522 0.13978 0.14060 0.14485 0.14706 0.15123 0.15326 0.15716 0.16150 0.16288 0.17237 0.17327 0.17711 0.17878 0.18083 0.19100 0.19493 0.20439 0.20539 0.22534 0.23897 0.24279 0.24579 0.24858 0.25006 0.26091 0.26338 0.27212 0.27367 0.28003 0.28225 0.29501 0.29847 0.30265 0.31208 0.32767 0.34450 0.35804 0.36582 0.37230 0.37502 0.38671 0.38901 0.39374 0.39942 0.40857 0.44332 0.44384 0.45456 0.47594 0.48053 0.48184 0.49452 0.50045 0.50857 0.52321 0.53166 0.54726 0.54902 0.55752 0.59107 0.60323 0.61095 0.63551 0.63560 0.64493 0.65030 0.65771 0.66043 0.67749 0.69100 0.71489 0.72703 0.73860 0.76770 0.77812 0.80038 0.81473 0.83153 0.84196 0.85391 0.85925 0.88513 0.90082 0.90231 0.90933 0.91239 0.92228 0.93693 0.94455 0.97125 1.00616 1.00917 1.04172 1.04654 1.06626 1.07191 1.07600 1.07723 1.09243 1.10767 1.13411 1.14296 1.15228 1.15577 1.17535 1.18899 1.19130 1.20522 1.20600 1.23998 1.27233 1.29832 1.30431 1.33042 1.62378 1.63998 1.67677 1.69057 1.73574 1.73667 5.12837 5.13345 5.14781 5.15258 5.22235 5.23182 7.41213 7.43265 22.35595 22.36188 22.38338 22.38939 22.44879 22.56907 22.60052 22.60057 22.61403 22.61640 22.62449 22.63798 41.50014 41.50347 41.51093 41.51196 41.53205 41.53982 191.65444 191.67852 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 O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.168220 0.168361 -0.271294 -0.271243 -0.261405 -0.261368 -0.209476 -0.209360 -0.012924 -0.013495 -0.727010 -0.727024 0.333802 0.333797 0.020152 0.020090 -0.770537 -0.770475 -0.710696 -0.710707 0.290364 0.290481 0.287345 0.321950 0.322037 0.287209 0.286170 0.239701 0.246964 0.246951 0.239729 0.286151 0.276369 0.250721 0.241702 0.241711 0.250716 0.276322 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 S S O O O O O O C C C C C C C C C C C C 0.168220 0.168361 -0.271294 -0.271243 -0.261405 -0.261368 -0.209476 -0.209360 0.277440 0.276987 -0.117715 -0.117778 0.333802 0.333797 0.020152 0.020090 0.002297 0.002355 0.058097 0.058041 0.00000 -3.80341282e-04 -2.08060766e-03 -5.39908364e-04 2.42616220e+02 -2.67697370e+01 1.65544830e+02 -1.52217125e+01 -1.69573187e+01 1.44788616e+02 -12.1359 -0.1105 -0.0024 -0.0019 -0.0016 11.5376 26.1899 37.0921 41.1785 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 26.1894 36.7273 41.1784 43.2024 54.9733 55.5471 61.6552 77.8154 101.9469 107.0301 108.2914 110.6196 114.0780 117.1556 120.3285 121.7107 145.0016 156.6312 185.5294 200.1001 209.6453 259.9508 262.6887 320.1783 338.3405 356.4511 370.8837 451.7252 456.4849 458.9055 479.4713 501.5666 504.7269 511.9989 555.4332 569.6022 575.9509 583.4009 592.8352 613.3908 624.5174 662.8432 667.8351 779.2021 804.2904 893.0485 896.6283 935.9583 953.7824 965.7192 973.9550 998.0863 999.1180 1012.0601 1012.7223 1020.9171 1044.2832 1048.4105 1048.8110 1115.8197 1116.3985 1133.3163 1172.5367 1188.1686 1196.4517 1218.4046 1241.8600 1275.7880 1280.1947 1320.4037 1323.7924 1367.9850 1374.7998 1374.9184 1381.7883 1382.4727 1430.3466 1432.1458 1446.2876 1446.3605 1452.5716 1452.6841 1454.8878 1454.9594 1459.4324 1459.4541 1632.6864 1632.9243 1648.7316 1653.2162 2992.0353 2992.1739 3005.3697 3005.5018 3011.1448 3017.7345 3022.7630 3028.2457 3087.4367 3087.5348 3102.0266 3102.1601 3110.7292 3111.1376 3121.7203 3121.9102 3141.0325 3141.1193 6.6565 7.7444 4.8932 6.2451 4.7882 4.2883 6.9963 5.4789 4.2800 2.9179 4.6504 2.7871 1.1900 1.2433 1.0536 1.1567 5.3263 8.7760 6.1305 7.1607 8.6245 2.7471 3.8574 3.0556 3.7259 2.9920 3.1680 3.1404 8.4641 8.6274 3.8251 4.0475 3.5773 5.0349 3.2949 3.4313 4.1798 4.2114 5.5939 5.5780 4.2361 5.3821 5.4575 3.8266 2.6374 2.9269 4.9313 2.9343 2.8679 2.4620 2.4096 2.0229 1.9665 1.5855 1.5551 2.1403 3.1896 1.6399 1.6475 2.3668 2.3596 1.9437 1.1858 2.4293 3.1237 1.2347 1.3889 1.3708 1.3128 1.1989 1.4075 1.5758 1.1979 1.1984 1.2311 1.2434 1.0855 1.0917 1.0536 1.0534 1.0577 1.0579 1.0630 1.0630 1.0570 1.0564 9.4910 9.6133 10.0114 9.7855 1.0370 1.0369 1.0379 1.0379 1.0781 1.0655 1.0663 1.0788 1.0950 1.0950 1.0940 1.0941 1.1030 1.1031 1.1023 1.1023 1.1027 1.1027 0.0027 0.0062 0.0049 0.0069 0.0085 0.0078 0.0157 0.0195 0.0262 0.0197 0.0321 0.0201 0.0091 0.0101 0.0090 0.0101 0.0660 0.1269 0.1243 0.1689 0.2233 0.1094 0.1568 0.1846 0.2513 0.2240 0.2568 0.3776 1.0392 1.0705 0.5181 0.5999 0.5369 0.7776 0.5989 0.6559 0.8169 0.8445 1.1583 1.2365 0.9734 1.3932 1.4341 1.3689 1.0052 1.3753 2.3358 1.5145 1.5371 1.3528 1.3467 1.1873 1.1566 0.9568 0.9397 1.3144 2.0494 1.0620 1.0677 1.7362 1.7327 1.4709 0.9606 2.0206 2.6346 1.0799 1.2620 1.3146 1.2677 1.2316 1.4533 1.7375 1.3339 1.3348 1.3850 1.4001 1.3084 1.3193 1.2985 1.2984 1.3149 1.3154 1.3257 1.3259 1.3265 1.3257 14.9062 15.1027 16.0341 15.7576 5.4696 5.4698 5.5233 5.5236 5.7592 5.7171 5.7406 5.8287 6.1495 6.1503 6.2025 6.2034 6.2886 6.2906 6.3288 6.3297 6.4098 6.4100 2.1348 0.0002 0.2306 4.3557 5.1616 0.0019 0.0012 0.6528 0.0004 9.7646 0.0415 5.1953 0.1550 0.2981 0.0028 0.4577 20.3275 0.0004 0.0002 0.0002 7.9401 22.4155 0.0002 0.0001 5.1513 0.0001 8.7186 13.9207 0.0002 3.8032 0.0000 6.6647 0.0018 2.9968 0.0001 18.1097 0.0047 156.5668 0.0004 0.0008 9.9804 0.0058 22.3942 24.1109 0.0008 47.9964 0.0172 0.0073 41.9051 0.0179 201.8792 0.3066 162.0242 0.0096 14.5237 0.0030 51.4296 0.0140 36.6004 3.7117 286.5123 0.0000 185.7539 503.4926 0.0318 0.0007 7.8726 0.0001 16.7819 24.3215 0.0027 0.0001 91.2483 14.5837 155.5031 0.2509 66.5047 0.0008 8.7647 32.9624 28.7729 14.7889 21.5748 4.0441 6.6973 24.3914 11.9997 315.7587 317.7735 0.1757 0.9823 0.9883 2.3867 2.6724 0.0028 36.0942 0.0004 4.5192 9.7766 6.3352 6.0560 4.4957 0.4057 5.2138 7.4407 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