Gaussian 09 GINC-KIMIK2030 CBGUSER 000081178 EM64L-G09RevD.01 11-Jun-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 252.20169999999985 0 1 AuxInfo=1/0/N:12,18,8,6,16,17,13,14,7,9,10,15,11,4,5,2,3,1/E:(5,6)(7,8)(14,15)/CRV:5.3,6.3,7.3,8.3,12.3,13.3,14.1,15.1/rA:38SOOO1O1CCCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;s2s6;s6;s2;s3s9;s1;s8;s11;s11;;s13s15;s14s15;s15;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11095.inp" -scrdir="/scratch/" chk=000081178.chk nprocshared=4 mem=7GB #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 000081178 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 1 2 2 3 6 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 15 16 17 18 18 18 3 4 5 11 7 9 10 7 8 19 20 21 22 12 23 24 10 25 26 27 28 13 14 29 30 31 16 32 17 33 16 17 18 34 35 36 37 38 1.6332 1.45 1.4508 1.7651 1.4209 1.4213 1.4225 1.5221 1.5261 1.0973 1.0972 1.0964 1.0963 1.5203 1.0963 1.0962 1.5166 1.0962 1.0956 1.0947 1.0954 1.3855 1.3854 1.0946 1.0946 1.0947 1.3948 1.0857 1.3949 1.0856 1.3948 1.3948 1.4915 1.0868 1.0868 1.0955 1.0944 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 3 3 3 4 4 5 7 1 7 7 7 8 8 19 2 2 2 6 6 21 6 6 6 12 12 23 2 2 2 10 10 25 3 3 3 9 9 27 1 1 13 8 8 8 29 29 30 11 11 16 11 11 17 16 16 17 13 13 15 14 14 15 15 15 15 36 36 37 1 1 1 1 1 1 2 3 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 4 5 11 5 11 11 9 10 8 19 20 19 20 20 6 21 22 21 22 22 12 23 24 23 24 24 10 25 26 25 26 26 9 27 28 27 28 28 13 14 14 29 30 31 30 31 31 16 32 32 17 33 33 17 18 18 15 34 34 15 35 35 36 37 38 37 38 38 109.1002 107.9112 104.0625 121.4702 105.9542 106.9912 111.5576 118.7733 111.6683 109.222 109.4176 110.2348 110.2857 105.8387 108.8532 109.4955 109.6015 110.0603 109.9969 108.8215 111.497 109.8558 109.8912 109.2363 109.0419 107.2158 109.0473 108.9491 109.8857 109.6592 109.9087 109.3733 109.0408 109.5723 108.5779 110.2534 110.0439 109.3258 119.2851 119.3393 121.3756 110.2603 110.9905 111.01 108.0855 108.0765 108.3119 119.3155 121.8433 118.8393 119.3015 121.8945 118.8018 120.0054 120.0074 119.9872 119.9967 119.3242 120.6791 120.0054 119.3181 120.6765 111.15 110.0706 111.1375 108.6879 106.9908 108.703 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 4 5 11 3 3 4 4 5 5 9 9 9 7 7 7 1 1 1 8 8 8 19 19 19 20 20 20 7 7 7 19 19 19 20 20 20 6 6 6 23 23 23 24 24 24 2 2 2 25 25 25 26 26 26 1 1 14 14 1 1 13 13 11 11 32 32 11 11 33 33 17 17 18 18 16 16 18 18 16 16 16 17 17 17 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 3 3 3 11 11 11 11 11 11 7 7 7 9 9 9 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 18 18 18 18 18 18 10 10 10 13 14 13 14 13 14 6 21 22 10 25 26 9 27 28 2 21 22 2 21 22 2 21 22 12 23 24 12 23 24 12 23 24 29 30 31 29 30 31 29 30 31 3 27 28 3 27 28 3 27 28 16 32 16 32 17 33 17 33 15 34 15 34 15 35 15 35 13 34 13 34 14 35 14 35 36 37 38 36 37 38 67.2507 -66.5801 179.9944 90.0031 -90.0032 -155.0074 24.9864 -24.0796 155.9142 -179.9993 59.6436 -59.6557 179.0419 59.3826 -60.4293 -179.9967 -59.2415 60.1018 -179.3495 -59.3416 60.5512 -57.1636 62.8444 -177.2628 58.2648 178.2728 -61.8344 178.2358 -60.5186 57.2114 56.6335 177.8791 -64.3909 -59.8775 61.3681 179.0981 179.9096 60.1704 -60.3499 58.3041 -61.4351 178.0446 -58.5717 -178.3108 61.1688 -60.8715 178.7914 58.1199 58.347 -61.9901 177.3384 178.6138 58.2767 -62.3948 -179.9783 -0.4855 0.028 179.5208 179.9841 0.5327 -0.0223 -179.4736 -0.0216 179.9944 -179.5297 0.4863 0.0101 -179.985 179.4785 -0.5165 0.0099 179.9937 -179.9717 0.0121 -0.0041 179.9909 179.9775 -0.0275 -30.2705 90.2015 -149.3157 149.7478 -89.7801 30.7027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 200 228 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= 11628 NPrTT= 57728 LenC2= 9679 LenP2D= 29627. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 7.34D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00203 0.00320 0.00423 0.00483 0.00545 0.00808 0.00842 0.01109 0.01422 0.01642 0.01794 0.02147 0.02159 0.02160 0.02201 0.02235 0.02290 0.02422 0.02558 0.03636 0.03666 0.04913 0.04930 0.05457 0.05537 0.05564 0.05627 0.05803 0.05947 0.06008 0.07063 0.07210 0.07311 0.08370 0.08396 0.09783 0.11025 0.11267 0.11502 0.12139 0.12184 0.12220 0.13202 0.13705 0.13832 0.14239 0.15613 0.15857 0.15989 0.16000 0.16004 0.16008 0.16026 0.16060 0.16068 0.16222 0.16368 0.16837 0.21933 0.22011 0.22238 0.22295 0.22451 0.23214 0.23776 0.24611 0.25044 0.25696 0.26042 0.28700 0.29149 0.30151 0.30615 0.31260 0.33471 0.33622 0.34008 0.34013 0.34061 0.34104 0.34115 0.34144 0.34184 0.34187 0.34198 0.34261 0.34286 0.34298 0.34314 0.34658 0.34807 0.35164 0.35265 0.35296 0.35538 0.36504 0.40908 0.42142 0.42482 0.42836 0.43565 0.46325 0.46520 0.47621 0.50117 0.57303 0.62015 0.94988 RFO step: Lambda=-3.13682624D-08. 1 2 3 0.00204008 0.00000142 0.00000000 0.00000091 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3.59269 3.05417 3.07185 3.53990 2.78039 2.77112 2.78685 2.89417 2.92262 2.09208 2.09448 2.10510 2.10428 2.91730 2.09615 2.09564 2.88378 2.10027 2.10613 2.09097 2.09770 2.65486 2.65056 2.08837 2.09085 2.08995 2.66609 2.07073 2.67027 2.06828 2.68769 2.68184 2.86765 2.07241 2.07061 2.08767 2.09177 2.08443 1.88829 1.86088 1.73748 2.10121 1.89899 1.94048 1.95688 1.98169 1.96262 1.89752 1.90456 1.91846 1.91169 1.86642 1.88919 1.91188 1.91747 1.92617 1.93486 1.88436 1.96264 1.91262 1.90804 1.91120 1.90964 1.85669 1.90736 1.92668 1.91786 1.92399 1.89607 1.89159 1.91660 1.87338 1.91949 1.92823 1.91952 1.90610 2.06464 2.05234 2.16610 1.94377 1.93822 1.93649 1.88119 1.88278 1.87875 2.04353 2.11102 2.12802 2.04878 2.10487 2.12953 2.07278 2.10165 2.10871 2.12002 2.07847 2.08468 2.11505 2.08030 2.08784 1.94508 1.93409 1.94897 1.86929 1.88635 1.87667 2.16510 -0.11831 -2.13648 1.12255 -2.03401 3.09584 -0.06072 -0.83401 2.29261 3.13102 1.02997 -1.03720 -3.12373 1.04063 -1.04476 2.15470 -2.03171 0.04005 -3.08294 -0.99084 1.09607 -0.95442 1.13768 -3.05860 1.07540 -3.11569 -1.02878 -3.13146 -1.00154 1.02703 1.03514 -3.11813 -1.08956 -1.01067 1.11925 -3.13537 -3.13382 1.05260 -1.03622 1.01864 -1.07812 3.11624 -1.01003 -3.10680 1.08757 -1.34420 2.87588 0.77043 0.77625 -1.28685 2.89088 2.84656 0.78345 -1.32200 3.11373 -0.06481 -0.01184 3.09281 -3.11349 0.02963 0.01218 -3.12788 0.00020 3.13753 -3.10407 0.03327 -0.00085 3.14043 3.13919 -0.00272 0.01021 -3.12712 -3.12089 0.02497 -0.00985 3.13206 3.12120 -0.02007 -0.76778 1.31206 -2.87940 2.38453 -1.81882 0.27291 -0.00002 0.00002 0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00001 0.00005 0.00003 0.00000 -0.00003 -0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 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-0.00001 0.00003 0.00000 -0.00002 0.00001 0.00005 -0.00003 -0.00001 0.00002 -0.00005 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00001 0.00000 0.00001 -0.00001 0.00095 0.00097 0.00096 0.00127 0.00129 0.00102 0.00104 0.00104 0.00106 0.00005 0.00001 0.00004 -0.00118 -0.00124 -0.00119 -0.00045 -0.00056 -0.00073 -0.00013 -0.00011 -0.00009 -0.00015 -0.00013 -0.00011 0.00000 0.00002 0.00004 0.00057 0.00056 0.00056 0.00055 0.00054 0.00053 0.00047 0.00046 0.00045 -0.00027 -0.00025 -0.00028 -0.00024 -0.00023 -0.00025 -0.00026 -0.00024 -0.00027 -0.00010 0.00002 0.00014 -0.00002 0.00010 0.00022 -0.00009 0.00004 0.00016 -0.00002 0.00001 -0.00003 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00005 0.00003 -0.00001 0.00004 -0.00001 0.00002 0.00006 0.00005 0.00010 -0.00005 0.00000 -0.00008 -0.00003 0.00031 0.00031 0.00029 0.00035 0.00035 0.00033 3.59250 3.05422 3.07191 3.53978 2.78045 2.77112 2.78691 2.89416 2.92264 2.09207 2.09446 2.10510 2.10427 2.91730 2.09615 2.09563 2.88369 2.10027 2.10616 2.09098 2.09770 2.65485 2.65060 2.08837 2.09086 2.08994 2.66607 2.07069 2.67025 2.06828 2.68770 2.68183 2.86763 2.07240 2.07061 2.08767 2.09177 2.08443 1.88789 1.86093 1.73797 2.10139 1.89892 1.94029 1.95670 1.98173 1.96253 1.89759 1.90454 1.91845 1.91164 1.86651 1.88928 1.91184 1.91741 1.92619 1.93483 1.88438 1.96266 1.91259 1.90803 1.91120 1.90964 1.85670 1.90744 1.92671 1.91782 1.92399 1.89605 1.89156 1.91676 1.87324 1.91954 1.92813 1.91964 1.90599 2.06473 2.05231 2.16604 1.94376 1.93821 1.93652 1.88119 1.88276 1.87876 2.04358 2.11099 2.12800 2.04881 2.10482 2.12956 2.07276 2.10165 2.10872 2.12001 2.07847 2.08469 2.11506 2.08029 2.08784 1.94510 1.93406 1.94898 1.86929 1.88636 1.87666 2.16606 -0.11734 -2.13552 1.12382 -2.03273 3.09686 -0.05969 -0.83297 2.29367 3.13107 1.02998 -1.03716 -3.12491 1.03939 -1.04595 2.15425 -2.03227 0.03932 -3.08306 -0.99095 1.09598 -0.95457 1.13755 -3.05870 1.07539 -3.11567 -1.02874 -3.13089 -1.00098 1.02758 1.03569 -3.11759 -1.08903 -1.01021 1.11970 -3.13492 -3.13409 1.05235 -1.03650 1.01839 -1.07835 3.11598 -1.01030 -3.10704 1.08729 -1.34431 2.87590 0.77057 0.77623 -1.28675 2.89110 2.84647 0.78349 -1.32184 3.11371 -0.06480 -0.01188 3.09280 -3.11350 0.02961 0.01219 -3.12788 0.00022 3.13751 -3.10407 0.03322 -0.00081 3.14041 3.13923 -0.00273 0.01022 -3.12706 -3.12084 0.02507 -0.00990 3.13206 3.12112 -0.02011 -0.76747 1.31237 -2.87911 2.38488 -1.81847 0.27324 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000008 0.008674 0.002040 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.943886e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 1 2 2 3 6 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 15 16 17 18 18 18 3 4 5 11 7 9 10 7 8 19 20 21 22 12 23 24 10 25 26 27 28 13 14 29 30 31 16 32 17 33 16 17 18 34 35 36 37 38 1.9012 1.6162 1.6256 1.8732 1.4713 1.4664 1.4747 1.5315 1.5466 1.1071 1.1084 1.114 1.1135 1.5438 1.1092 1.109 1.526 1.1114 1.1145 1.1065 1.1101 1.4049 1.4026 1.1051 1.1064 1.106 1.4108 1.0958 1.413 1.0945 1.4223 1.4192 1.5175 1.0967 1.0957 1.1047 1.1069 1.103 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 3 3 3 4 4 5 7 1 7 7 7 8 8 19 2 2 2 6 6 21 6 6 6 12 12 23 2 2 2 10 10 25 3 3 3 9 9 27 1 1 13 8 8 8 29 29 30 11 11 16 11 11 17 16 16 17 13 13 15 14 14 15 15 15 15 36 36 37 1 1 1 1 1 1 2 3 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 4 5 11 5 11 11 9 10 8 19 20 19 20 20 6 21 22 21 22 22 12 23 24 23 24 24 10 25 26 25 26 26 9 27 28 27 28 28 13 14 14 29 30 31 30 31 31 16 32 32 17 33 33 17 18 18 15 34 34 15 35 35 36 37 38 37 38 38 108.1912 106.6208 99.5501 120.3906 108.8042 111.1813 112.1212 113.5424 112.4499 108.7201 109.123 109.9198 109.5318 106.9379 108.2428 109.5424 109.8631 110.3616 110.8593 107.9658 112.451 109.5851 109.3224 109.5034 109.4143 106.3803 109.2839 110.3906 109.885 110.2366 108.637 108.3802 109.813 107.3368 109.9786 110.4795 109.9806 109.2114 118.2951 117.5904 124.1085 111.3696 111.0518 110.9528 107.7844 107.8752 107.6444 117.0859 120.9526 121.9263 117.3866 120.6 122.0133 118.7613 120.4159 120.82 121.4683 119.0876 119.4436 121.1835 119.1922 119.6243 111.4451 110.8153 111.6678 107.1022 108.08 107.5252 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 4 5 11 3 3 4 4 5 5 9 9 9 7 7 7 1 1 1 8 8 8 19 19 19 20 20 20 7 7 7 19 19 19 20 20 20 6 6 6 23 23 23 24 24 24 2 2 2 25 25 25 26 26 26 1 1 14 14 1 1 13 13 11 11 32 32 11 11 33 33 17 17 18 18 16 16 18 18 16 16 16 17 17 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 3 3 3 11 11 11 11 11 11 7 7 7 9 9 9 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 18 18 18 18 18 10 10 10 13 14 13 14 13 14 6 21 22 10 25 26 9 27 28 2 21 22 2 21 22 2 21 22 12 23 24 12 23 24 12 23 24 29 30 31 29 30 31 29 30 31 3 27 28 3 27 28 3 27 28 16 32 16 32 17 33 17 33 15 34 15 34 15 35 15 35 13 34 13 34 14 35 14 35 36 37 38 36 37 124.0514 -6.7788 -122.4112 64.3172 -116.5404 177.3784 -3.4792 -47.7853 131.357 179.3941 59.0131 -59.427 -178.9766 59.6234 -59.8602 123.4554 -116.4086 2.2949 -176.6392 -56.7707 62.8004 -54.6842 65.1843 -175.2446 61.6158 -178.5157 -58.9446 -179.4193 -57.3839 58.8444 59.309 -178.6556 -62.4273 -57.9072 64.1282 -179.6435 -179.5547 60.3097 -59.3711 58.3636 -61.7719 178.5472 -57.8707 -178.0063 62.3129 -77.0172 164.7755 44.1421 44.476 -73.7313 165.6353 163.0957 44.8884 -75.745 178.4035 -3.7132 -0.6785 177.2048 -178.39 1.6978 0.698 -179.2142 0.0112 179.7673 -177.85 1.9061 -0.0486 179.9333 179.8623 -0.1558 0.5847 -179.1706 -178.814 1.4308 -0.5645 179.4537 178.8317 -1.1501 -43.9905 75.1757 -164.9773 136.6233 -104.2105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 252.20169999999985 AuxInfo=1/0/N:12,18,8,6,16,17,13,14,7,9,10,15,11,4,5,2,3,1/E:(5,6)(7,8)(14,15)/CRV:5.3,6.3,7.3,8.3,12.3,13.3,14.1,15.1/rA:38SOOO1O1CCCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;s2s6;s6;s2;s3s9;s1;s8;s11;s11;;s13s15;s14s15;s15;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.329959 0.000000 1.633224 2.798164 0.000000 1.449986 5.242128 2.513901 0.000000 1.450820 4.615044 2.495946 2.530574 0.000000 6.410406 2.394456 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O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74093 1.22754 0.97509 1.00598 1.17608 0.32545 1.79739 1.80086 1.80025 0.20896 0.20791 0.20734 0.71362 0.76072 0.75444 0.45736 0.45995 0.26144 1.13229 0.85944 0.93984 0.90147 1.12990 1.11476 1.20789 0.28725 0.26485 0.39925 1.13233 0.85934 0.93331 0.95381 0.98664 1.17114 1.29811 0.21947 0.41666 0.47291 1.13253 0.85905 0.95774 1.01372 1.15368 1.12380 1.13362 0.40425 0.37287 0.39168 1.13253 0.85905 0.95836 1.01552 1.21845 1.24022 0.95038 0.44481 0.46284 0.25812 1.17425 0.81420 0.72770 0.59833 0.89663 0.88584 0.90171 0.12113 0.10757 0.15246 1.17435 0.81415 0.74840 0.58125 0.79687 0.90723 0.91310 0.07272 0.10179 0.15191 1.17425 0.81431 0.72582 0.58584 0.88754 0.89043 0.90070 0.12323 0.10555 0.14983 1.17433 0.81414 0.74830 0.57853 0.90710 0.82163 0.89709 0.08360 0.07042 0.13295 1.17431 0.81416 0.74735 0.60429 0.79712 0.84165 0.99033 0.01969 0.09652 0.16359 1.17423 0.81390 0.74990 0.52983 0.86304 0.86609 0.94424 0.11261 -0.01190 0.05823 1.17422 0.81435 0.72709 0.66925 0.92171 0.89486 0.90675 0.22059 0.16972 0.19352 1.17436 0.81400 0.75674 0.52372 0.82638 0.88316 0.92160 0.18898 -0.03347 0.16742 1.17435 0.81400 0.75649 0.52056 0.81034 0.91737 0.90377 0.11035 0.10459 0.11087 1.17440 0.81399 0.76590 0.34624 0.80551 0.88969 0.89635 0.07752 -0.09217 -0.16301 1.17435 0.81402 0.75305 0.53485 0.82693 0.90410 0.90540 0.15089 0.17868 0.14136 1.17435 0.81403 0.75291 0.53457 0.83350 0.88988 0.91323 0.21144 0.07447 0.18498 1.17414 0.81430 0.72552 0.71847 0.92315 0.89526 0.94030 0.20697 0.16551 0.24047 0.51577 0.27509 0.51575 0.27119 0.52312 0.29663 0.52268 0.29274 0.51904 0.28347 0.51912 0.28524 0.51893 0.28188 0.51901 0.29306 0.51661 0.26080 0.51444 0.24331 0.51599 0.26643 0.51531 0.27122 0.51523 0.27070 0.51259 0.20491 0.51313 0.20649 0.51866 0.23099 0.51876 0.23142 0.51301 0.25742 0.51038 0.24390 0.51310 0.25781 -1.2047 -3.7934 2.7547 4.8404 -98.0092 -115.2526 -115.9938 -20.5245 0.4509 5.8600 11.7427 -5.5007 -6.2419 -20.5245 0.4509 5.8600 16.0705 -48.6571 20.3315 -12.4142 -48.5676 29.9210 12.5230 -22.4673 6.1139 0.8971 -7732.6829 -2622.5328 -580.1677 -291.2455 42.9270 -294.0146 12.5812 37.2093 36.1270 -1730.7325 -1402.3883 -547.0742 -11.2990 -23.6979 -63.8434 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 0 252.20169999999985 AuxInfo=1/0/N:12,18,8,6,16,17,13,14,7,9,10,15,11,4,5,2,3,1/E:(5,6)(7,8)(14,15)/CRV:5.3,6.3,7.3,8.3,12.3,13.3,14.1,15.1/rA:38SOOO1O1CCCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;s2s6;s6;s2;s3s9;s1;s8;s11;s11;;s13s15;s14s15;s15;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.954520 0.000000 1.901168 3.046136 0.000000 1.616197 5.475594 2.853951 0.000000 1.625551 3.810312 2.832810 2.812948 0.000000 5.839734 2.433346 5.295620 7.427602 5.546487 0.000000 5.347679 1.471318 4.363757 6.866113 5.220133 1.531531 0.000000 7.363504 3.828062 6.720605 8.937833 7.088314 1.546586 2.558626 0.000000 3.927852 1.466412 2.455452 5.209400 4.017623 3.765325 2.437227 4.991930 0.000000 2.833560 2.440736 1.474738 3.934309 2.967298 4.869283 3.772443 6.254930 1.526031 0.000000 1.873234 4.082300 2.881868 2.841275 2.889965 5.330269 5.175936 6.748306 4.507611 3.970290 0.000000 8.143165 5.001388 7.796093 9.721080 7.769832 2.568802 3.934696 1.543769 6.308454 7.433412 7.326554 0.000000 2.824472 3.341570 3.344198 4.125110 3.329133 4.080759 4.178472 5.442481 4.165305 4.084707 1.404893 5.943003 0.000000 2.812494 5.420630 3.898571 3.058440 4.000764 6.532372 6.432965 7.867032 5.766178 5.173274 1.402618 8.346265 2.480132 0.000000 4.666098 5.617910 5.347486 5.402939 5.457457 5.769700 6.130445 6.787528 6.409513 6.374198 2.793232 6.942142 2.471490 2.467266 0.000000 4.129882 4.322567 4.617115 5.242003 4.668985 4.378505 4.790582 5.476518 5.273916 5.401562 2.401905 5.715602 1.410832 2.835436 1.422266 0.000000 4.125827 6.056141 5.031156 4.467592 5.166041 6.696822 6.823857 7.863049 6.597460 6.257219 2.405703 8.157194 2.841927 1.413046 1.419169 2.445254 0.000000 6.183148 6.797540 6.799587 6.872261 6.920021 6.514935 7.071896 7.271169 7.679259 7.793025 4.310556 7.187705 3.857054 3.858077 1.517493 2.551663 2.554127 0.000000 5.770983 2.620780 5.461703 7.386891 5.177183 1.107082 2.158602 2.187297 4.002470 4.900405 5.437197 2.814229 4.243657 6.704807 6.101137 4.683971 6.966399 6.916285 0.000000 5.446332 2.684214 5.100954 6.993655 5.334218 1.108353 2.164766 2.183248 4.056057 4.985916 4.621003 2.797621 3.277963 5.710329 4.719004 3.351213 5.727596 5.410688 1.780178 0.000000 6.062391 2.121844 4.965757 7.557176 5.775692 2.184893 1.113971 2.792222 2.687117 4.084462 6.128621 4.237174 5.203721 7.426823 7.232865 5.882336 7.894159 8.178880 2.538504 3.095549 0.000000 5.654584 2.125578 4.469633 7.072135 5.825945 2.190902 1.113534 2.847750 2.695172 4.103067 5.321008 4.271099 4.363642 6.448028 6.038261 4.815143 6.740276 6.892767 3.093597 2.510852 1.801699 0.000000 7.652780 4.150803 6.845556 9.166003 7.599528 2.184591 2.786997 1.109234 5.150911 6.501150 6.929135 2.181064 5.649108 7.953933 6.773516 5.561691 7.865253 7.161666 3.101639 2.543609 3.101969 2.620951 0.000000 7.888417 4.118220 7.125922 9.471346 7.490039 2.180992 2.794254 1.108963 5.122697 6.446514 7.494976 2.179710 6.253746 8.691050 7.789947 6.443746 8.800994 8.344998 2.533281 3.096701 2.566902 3.197445 1.775952 0.000000 4.312237 2.126337 2.599497 5.448096 4.759425 4.106306 2.702597 5.179619 1.111416 2.176544 4.664686 6.558172 4.354446 5.773927 6.329877 5.307954 6.510361 7.528633 4.598570 4.278285 3.056964 2.480850 5.098207 5.385103 0.000000 4.839741 2.122332 3.393870 6.071838 4.699674 4.093490 2.698057 5.138764 1.114514 2.158230 5.569211 6.523722 5.193464 6.851071 7.474690 6.287623 7.697978 8.716691 4.234066 4.636741 2.465330 3.064603 5.352689 5.025913 1.805147 0.000000 3.516280 3.392166 2.090856 4.262823 3.695433 5.812978 4.588151 7.121142 2.175922 1.106491 4.860609 8.374807 5.125835 5.949227 7.336060 6.438046 7.105195 8.765992 5.851601 6.010979 4.719346 4.840221 7.324660 7.207953 2.614428 2.405924 0.000000 2.705968 2.577211 2.127378 3.921809 2.229624 4.841786 3.985757 6.290836 2.172250 1.110057 3.992407 7.334227 4.074744 5.270640 6.479728 5.449739 6.384234 7.916286 4.624052 4.992864 4.252021 4.569516 6.715609 6.454089 3.086530 2.602974 1.806900 0.000000 9.211832 5.947306 8.781714 10.785549 8.857902 3.532841 4.753701 2.201776 7.178674 8.386677 8.375546 1.105119 6.987625 9.362720 7.851938 6.685008 9.109796 7.968145 3.826675 3.816418 4.918277 4.971295 2.528052 2.523429 7.360990 7.312814 9.287067 8.330901 0.000000 7.915253 5.172355 7.711197 9.442418 7.671186 2.838563 4.258184 2.198755 6.527700 7.556144 6.874494 1.106429 5.469789 7.763205 6.132144 5.013031 7.420424 6.229909 3.185036 2.614462 4.802507 4.473640 2.545859 3.107106 6.704721 6.916443 8.557950 7.483099 1.786731 0.000000 8.135675 5.138829 7.954565 9.731852 7.552848 2.829465 4.257442 2.197142 6.498628 7.501211 7.439060 1.105952 6.087272 8.512684 7.238000 5.974218 8.403529 7.561622 2.623221 3.151118 4.469248 4.831622 3.106975 2.546186 6.920615 6.659302 8.450320 7.239719 1.787377 1.785809 0.000000 2.944369 2.351401 3.128658 4.471387 3.055988 3.183669 3.233359 4.646267 3.365563 3.475749 2.181295 5.273012 1.095785 3.464398 3.472668 2.196884 3.936988 4.747265 3.264278 2.571695 4.205436 3.608184 4.968594 5.356209 3.732696 4.309223 4.572902 3.380950 6.340255 4.976783 5.357365 0.000000 2.917354 6.127260 4.111006 2.551247 4.225619 7.471633 7.247344 8.847631 6.270872 5.460305 2.174429 9.384801 3.461381 1.094486 3.468602 3.929599 2.198707 4.750966 7.609327 6.708727 8.188531 7.260990 8.935344 9.626814 6.271194 7.328407 6.081838 5.569499 10.410496 8.833557 9.527817 4.351624 0.000000 4.991543 4.341610 5.289442 6.229645 5.327921 3.793575 4.484740 4.685729 5.477280 5.866073 3.399367 4.762162 2.167368 3.932078 2.181509 1.096671 3.439136 2.752572 4.167369 2.696523 5.562740 4.510584 4.765323 5.715639 5.517772 6.399948 6.934212 5.896026 5.690411 3.982113 5.079891 2.523812 5.026209 0.000000 4.982007 7.128503 5.920829 5.040068 6.084829 7.747816 7.879513 8.863056 7.610013 7.218893 3.401553 9.104744 3.937639 2.169708 2.179898 3.439989 1.095718 2.760728 8.038481 6.754486 8.955574 7.739383 8.815334 9.825980 7.463312 8.717710 8.006806 7.374120 10.023839 8.311324 9.374844 5.032601 2.527839 4.346772 0.000000 6.679589 6.691336 7.024087 7.498163 7.406123 6.152257 6.744335 6.717867 7.604279 7.927371 4.830539 6.621848 4.150480 4.574923 2.179244 2.779251 3.373283 1.104749 6.688782 5.056057 7.838041 6.453553 6.484310 7.812121 7.366071 8.599737 8.904504 8.131707 7.308619 5.637433 7.127631 4.888894 5.520035 2.628347 3.665818 0.000000 6.637478 7.229690 7.434987 7.373939 7.162535 6.736754 7.485106 7.447311 8.240062 8.338514 4.805178 7.153047 4.273048 4.422847 2.172983 2.974413 3.183357 1.106916 7.006532 5.639745 8.566882 7.434410 7.457028 8.522179 8.209951 9.241511 9.355228 8.328108 7.923618 6.155357 7.410833 5.092489 5.308243 3.004238 3.365893 1.779035 0.000000 6.676080 7.657334 7.322329 7.136806 7.568715 7.532280 7.988151 8.292559 8.418502 8.441798 4.833466 8.247885 4.643100 4.082890 2.180715 3.461053 2.676257 1.103034 7.963690 6.434698 9.101335 7.736476 8.118259 9.364953 8.191238 9.487305 9.354615 8.624101 9.001149 7.283031 8.652443 5.614128 4.794190 3.802789 2.434775 1.787039 1.782490 0.000000 0.3682485 0.2501759 0.1618979 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= 210 210 210 210 210 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 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= 11628 NPrTT= 57728 LenC2= 10154 LenP2D= 31332. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 7.89D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 224 224 224 224 224 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1204.29352800560 -1204.32557564867 -0.032047643068 -1204.75394817114 -0.428372522475 -1204.72286032964 0.031087841505 -1204.92105618271 -0.198195853076 -1204.95598057312 -0.034924390407 -1204.95895808864 -0.002977515521 -1204.96001316532 -0.001055076681 -1204.96005309464 -0.000039929316 -1204.96005861071 -0.000005516068 -1204.96001408627 0.000044524435 -1204.96001423608 -0.000000149810 -1204.96001453589 -0.000000299810 -1204.96001476604 -0.000000230145 -1204.96001479175 -0.000000025715 -1204.96001479268 -0.000000000926 -1204.96001479277 -0.000000000094 -1204.96001479282 -0.000000000048 -1204.96001479279 0.000000000030 -1204.96001479 19 1.202348717943e+03 -5.775222875998e+03 1.895129793850e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956365. IVT= 177314 IEndB= 177314 NGot= 939524096 MDV= 598572112 LenX= 598572112 LenY= 598519687 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.73960430e-01 -1.49243769e+00 1.08377250e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011797094 -0.095106363 0.027955415 0.013035174 -0.005121427 -0.023957855 -0.052208491 -0.049811617 0.042411808 0.072129840 0.133465303 0.100075734 -0.021153556 0.028519382 -0.175416952 0.002189722 0.003851680 0.001362794 -0.009220463 -0.012575813 -0.003006798 0.001569769 -0.000248791 -0.001863502 0.014799045 0.001271483 0.002646534 -0.020310173 0.020035657 -0.006040588 0.002338193 -0.024724227 0.007503762 -0.004395773 -0.004020306 0.000468598 -0.006407581 -0.007672833 -0.015771109 0.004631692 0.004601470 0.017554829 0.006464137 -0.013716274 0.002940576 -0.003190316 0.001934925 -0.008009893 0.001032597 0.007082878 0.005400208 0.000119094 -0.008152075 0.002855528 -0.001658121 0.003108854 -0.005766521 0.005205517 -0.003842745 0.001372328 -0.011009062 0.006868318 0.002503353 -0.000596461 -0.003154814 0.012421504 0.000787242 -0.001229299 0.008031274 -0.005571697 0.005967294 0.001661479 0.002207860 0.000960088 0.012149955 -0.005278159 0.011931291 0.001898980 0.000244352 0.008315960 0.004834211 -0.003699515 0.003141949 -0.007094017 -0.006087245 -0.004922743 0.000781355 0.004725779 -0.005355743 -0.001198411 -0.001130893 0.001182953 -0.006963776 -0.004234489 0.004899568 -0.004131603 -0.001946442 0.007190952 0.001621037 0.000503676 -0.004792319 -0.003104331 0.003070519 -0.001928409 0.004464366 0.000144448 -0.004615011 -0.004141460 0.007845393 -0.002157444 -0.001761875 0.003257294 -0.001181751 0.005313061 0.175416952 0.027719957 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1205.04689425003 -1205.04692939439 -0.000035144354 -1205.04692716809 0.000002226297 -1205.04692965362 -0.000002485528 -1205.04692968935 -0.000000035737 -1205.04692970991 -0.000000020559 -1205.04692971229 -0.000000002372 -1205.04692971275 -0.000000000462 -1205.04692971280 -0.000000000055 -1205.04692971279 0.000000000008 -1205.04692971 10 1.200000045568e+03 -5.801638521942e+03 1.910193085586e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956365. IVT= 177314 IEndB= 177314 NGot= 939524096 MDV= 598572112 LenX= 598572112 LenY= 598519687 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= 26106 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.301932 -18.789882 -18.776603 -18.774140 -18.769886 -9.962999 -9.952445 -9.949231 -9.948453 -9.942329 -9.936525 -9.932354 -9.928428 -9.927835 -9.909347 -9.903070 -9.900440 -9.889941 -7.892927 -5.912860 -5.911082 -5.910078 -0.987539 -0.939836 -0.906096 -0.888895 -0.809731 -0.736618 -0.729542 -0.702306 -0.691169 -0.666176 -0.644197 -0.609638 -0.575916 -0.569081 -0.546787 -0.538463 -0.526647 -0.491168 -0.463253 -0.449651 -0.443100 -0.439337 -0.428568 -0.413361 -0.406181 -0.404320 -0.401644 -0.398461 -0.391438 -0.376870 -0.373789 -0.369143 -0.358284 -0.350770 -0.342911 -0.337525 -0.325049 -0.323360 -0.312925 -0.306269 -0.299568 -0.289729 -0.276590 -0.263424 -0.256729 -0.252092 -0.249407 -0.246704 -0.243575 -0.228368 -0.212978 -0.115456 -0.077871 -0.061014 -0.031369 0.005662 0.018281 0.045794 0.063413 0.076524 0.078318 0.085341 0.086596 0.092813 0.101537 0.109948 0.117747 0.127891 0.132573 0.140952 0.141848 0.148006 0.154259 0.158021 0.161466 0.166437 0.167907 0.169433 0.179502 0.187199 0.187567 0.189971 0.197232 0.199519 0.205075 0.210812 0.228357 0.234919 0.242267 0.247153 0.255782 0.257892 0.268669 0.271840 0.283692 0.291300 0.295846 0.306874 0.312618 0.315960 0.321167 0.330950 0.339926 0.344105 0.346546 0.349345 0.357335 0.365286 0.376028 0.377771 0.380482 0.389858 0.395877 0.402235 0.409662 0.420101 0.426813 0.434347 0.447993 0.464006 0.473443 0.480728 0.483708 0.507441 0.517856 0.524036 0.537821 0.548212 0.601618 0.604022 0.618154 0.620017 0.651716 0.666553 0.701542 0.705961 0.720769 0.738299 0.747269 0.764903 0.786680 0.809012 0.817370 0.846627 0.857050 0.880450 0.886525 0.906918 0.913268 0.920175 0.926259 0.944387 0.967442 0.971345 0.980199 0.988841 1.000742 1.008679 1.012902 1.040087 1.049805 1.056108 1.074124 1.075437 1.086251 1.091708 1.095879 1.121954 1.159049 1.175608 1.180323 1.190641 1.209422 1.232625 1.259540 1.274571 1.305639 1.359696 1.388656 1.398308 1.458965 1.497633 1.706596 1.767810 5.046580 5.091260 5.153672 7.375016 22.270784 22.461984 22.502913 22.512860 22.562478 22.570057 22.593751 22.607948 22.633956 22.639466 22.670848 22.686429 22.768752 41.392510 41.429828 41.498293 41.532693 191.611314 121.098154 29.118832 29.118793 29.118197 29.118015 15.953024 15.958714 15.957836 15.959258 15.956709 15.954494 15.953706 15.955014 15.954722 15.955929 15.959087 15.957115 15.957755 18.407291 17.469303 17.475716 17.477066 2.577164 2.461856 2.676780 2.872139 1.533936 1.701191 1.404390 1.623413 1.677888 1.841047 1.576545 2.175529 1.469228 1.592655 1.566838 1.597348 1.321924 1.515432 1.790108 1.465291 1.381917 1.060135 1.565649 1.338754 1.367152 2.275565 1.207817 1.217166 0.940668 1.471325 1.249508 1.310024 1.192436 1.235049 1.133572 1.510673 1.336464 1.356991 1.740452 1.434092 1.303479 1.048842 2.035631 2.239993 1.812517 2.031039 1.390075 2.096325 2.052817 2.209273 2.179189 3.279533 2.134657 1.399652 2.662035 2.803224 2.808903 1.799507 1.137287 1.748972 1.304276 1.060298 1.731984 1.130907 1.543997 1.154457 1.290825 1.200508 0.997760 1.253538 1.206121 1.270504 1.275124 1.332846 1.375404 1.200178 0.968595 1.170330 1.276144 1.346301 1.384129 1.260337 1.187845 1.462944 1.187579 1.445524 1.445147 1.474321 1.495648 1.169463 1.340886 1.236600 1.355976 1.184316 1.421101 1.673279 1.535312 1.299799 1.479365 1.856964 2.113038 1.917783 1.641526 1.832074 1.950493 1.688114 1.649587 1.936225 1.716059 1.609687 1.823317 2.025667 2.126420 2.382260 2.000975 1.693260 1.941745 1.855186 1.825237 2.087991 2.340394 1.854814 1.961676 2.224287 2.269789 2.192720 2.571120 2.191455 3.128269 2.939637 2.425209 2.439268 1.908646 2.476360 2.533342 2.415576 2.521158 2.467859 2.383998 2.626097 2.609403 2.655384 2.665568 2.932174 2.966307 3.110504 2.699598 2.923016 2.881627 3.017293 2.945045 2.845397 2.925100 2.938071 3.040803 2.798881 3.013984 2.850515 2.870382 2.916810 2.730386 2.719901 2.653593 2.628296 2.771546 2.845367 2.754438 2.770090 2.603263 2.665740 2.625932 2.719446 2.796624 2.735791 2.779191 2.915354 3.070194 4.004454 3.701969 2.927654 3.345632 4.206141 5.044400 5.126614 13.835997 13.875831 13.850439 29.728817 57.408541 57.404463 57.413531 57.411223 57.407137 57.398255 57.390275 57.397268 57.388361 57.382142 57.380022 57.395794 57.384532 105.857639 105.853855 105.846256 105.845851 495.381190 1.200000045568D+03 PT8067S 2017-06-11T14:48:58.000+02:00 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 O O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 1.118698 -0.236939 -0.443723 -0.542943 -0.540269 -0.379814 -0.261769 -0.357490 -0.228093 -0.248999 -0.100169 -0.692069 -0.222880 -0.222700 0.485576 -0.383650 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2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74108 1.22730 0.97857 1.00425 1.15704 0.57795 1.79630 1.79769 1.79579 0.20896 0.20902 0.20921 0.68989 0.70910 0.68238 0.37883 0.47596 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0.54759 0.91564 0.94157 0.75529 0.08443 0.07676 0.19816 1.17446 0.81404 0.76317 0.38646 0.90651 0.90712 0.74469 -0.20394 -0.12034 0.17480 1.17439 0.81402 0.75255 0.55459 0.91722 0.91843 0.77515 0.10364 0.11289 0.23493 1.17440 0.81406 0.75366 0.55137 0.92791 0.90295 0.77809 0.18048 0.06042 0.24457 1.17419 0.81433 0.72343 0.73389 0.93478 0.87300 0.92711 0.24560 0.14595 0.22829 0.51088 0.27343 0.51438 0.29113 0.51457 0.29943 0.51437 0.29656 0.51362 0.29317 0.51348 0.29082 0.51106 0.27965 0.51128 0.30386 0.51156 0.27241 0.49901 0.23568 0.51108 0.26974 0.51084 0.28306 0.51048 0.27464 0.50102 0.17947 0.50609 0.20160 0.51431 0.24929 0.51440 0.23993 0.50812 0.26016 0.50567 0.25188 0.51033 0.25987 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 O O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.974598 -0.292810 -0.388601 -0.506084 -0.513943 -0.372176 -0.241874 -0.350833 -0.200230 -0.308816 -0.054002 -0.683183 -0.192214 -0.264299 0.453028 -0.357816 -0.387906 -0.800563 0.215695 0.194492 0.186006 0.189074 0.193214 0.195702 0.209287 0.184862 0.216028 0.265316 0.219181 0.206099 0.214882 0.319513 0.292316 0.236409 0.245673 0.231725 0.242452 0.229796 0.00000 -1.22868140e+00 -2.21305016e+00 9.73951044e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1230 -5.6250 2.4755 6.8936 -101.0986 -117.6808 -123.8027 -18.0536 -0.4367 4.1278 13.0955 -3.4868 -9.6087 -18.0536 -0.4367 4.1278 26.9691 -118.1813 7.5146 -33.0332 -56.8061 17.8966 2.3150 -36.7773 18.0224 -8.2622 -4569.4311 -3723.4436 -490.0652 -439.1433 3.9944 -577.2680 36.5515 -43.8753 34.5041 -1440.7892 -892.4599 -743.7338 4.4878 -17.6493 -116.0638 0 -1205.0469297 5.417E-9 1.104E-5 9.7361612,-2.5923442,-7.1438171,-13.4224052,-0.3246776,3.0689187 C01 [X(C13H20O4S1)] -1.2286814 -2.2130502 0.973951 @ -0.000017437 -0.000007146 0.000018621 0.000022048 0.000024120 -0.000006885 0.000038574 0.000025311 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0.000005088 -0.000003193 -0.000004028 0.000000001 -0.000001372 -0.000005188 0.000008372 -0.000004702 0.000002563 -0.000002201 0.000004781 0.000003203 -0.000001947 0.000002810 0.000000137 0.000002115 0.000000409 0.000001773 -0.000001079 -0.000001656 -0.000004047 0.000004185 0.000001541 -0.000003290 0.000000792 -0.000000569 0.000001482 252.20169999999985 AuxInfo=1/0/N:12,18,8,6,16,17,13,14,7,9,10,15,11,4,5,2,3,1/E:(5,6)(7,8)(14,15)/CRV:5.3,6.3,7.3,8.3,12.3,13.3,14.1,15.1/rA:38SOOO1O1CCCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;s2s6;s6;s2;s3s9;s1;s8;s11;s11;;s13s15;s14s15;s15;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000081178 EM64L-G09RevD.01 11-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C13H20O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.20169999999985 0 1 AuxInfo=1/0/N:12,18,8,6,16,17,13,14,7,9,10,15,11,4,5,2,3,1/E:(5,6)(7,8)(14,15)/CRV:5.3,6.3,7.3,8.3,12.3,13.3,14.1,15.1/rA:38SOOO1O1CCCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;s2s6;s6;s2;s3s9;s1;s8;s11;s11;;s13s15;s14s15;s15;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10537.inp" -scrdir="/scratch/" chk=000081178-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 000081178 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 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 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| 0.000209 0.000052 0.088063 0.027752 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.581862e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1486.3984789667 228 524 228 73 73 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 0 252.20169999999985 AuxInfo=1/0/N:12,18,8,6,16,17,13,14,7,9,10,15,11,4,5,2,3,1/E:(5,6)(7,8)(14,15)/CRV:5.3,6.3,7.3,8.3,12.3,13.3,14.1,15.1/rA:38SOOO1O1CCCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;s2s6;s6;s2;s3s9;s1;s8;s11;s11;;s13s15;s14s15;s15;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.954520 0.000000 1.901168 3.046135 0.000000 1.616196 5.475594 2.853951 0.000000 1.625551 3.810312 2.832810 2.812947 0.000000 5.839734 2.433347 5.295620 7.427601 5.546487 0.000000 5.347679 1.471318 4.363756 6.866112 5.220133 1.531531 0.000000 7.363503 3.828062 6.720605 8.937832 7.088314 1.546585 2.558626 0.000000 3.927852 1.466412 2.455452 5.209400 4.017623 3.765326 2.437227 4.991930 0.000000 2.833560 2.440735 1.474738 3.934309 2.967298 4.869283 3.772442 6.254929 1.526031 0.000000 1.873234 4.082300 2.881868 2.841275 2.889965 5.330269 5.175936 6.748306 4.507611 3.970290 0.000000 8.143165 5.001388 7.796093 9.721079 7.769833 2.568802 3.934696 1.543769 6.308454 7.433411 7.326554 0.000000 2.824473 3.341571 3.344198 4.125110 3.329134 4.080759 4.178472 5.442481 4.165306 4.084707 1.404894 5.943003 0.000000 2.812494 5.420630 3.898571 3.058440 4.000764 6.532372 6.432965 7.867032 5.766178 5.173274 1.402618 8.346266 2.480132 0.000000 4.666098 5.617910 5.347486 5.402939 5.457458 5.769700 6.130445 6.787528 6.409514 6.374198 2.793233 6.942142 2.471490 2.467266 0.000000 4.129882 4.322567 4.617115 5.242003 4.668985 4.378505 4.790582 5.476518 5.273917 5.401561 2.401905 5.715603 1.410832 2.835435 1.422266 0.000000 4.125827 6.056141 5.031155 4.467592 5.166041 6.696821 6.823857 7.863049 6.597460 6.257218 2.405703 8.157194 2.841926 1.413045 1.419169 2.445253 0.000000 6.183148 6.797540 6.799587 6.872262 6.920021 6.514935 7.071895 7.271168 7.679259 7.793025 4.310556 7.187705 3.857053 3.858077 1.517493 2.551662 2.554128 0.000000 5.770983 2.620780 5.461704 7.386891 5.177184 1.107083 2.158602 2.187297 4.002471 4.900405 5.437198 2.814228 4.243658 6.704808 6.101137 4.683972 6.966400 6.916286 0.000000 5.446332 2.684215 5.100954 6.993655 5.334219 1.108353 2.164766 2.183247 4.056057 4.985916 4.621004 2.797620 3.277963 5.710329 4.719004 3.351214 5.727596 5.410688 1.780179 0.000000 6.062392 2.121844 4.965758 7.557176 5.775693 2.184894 1.113972 2.792222 2.687117 4.084462 6.128621 4.237174 5.203722 7.426823 7.232866 5.882337 7.894159 8.178880 2.538504 3.095549 0.000000 5.654584 2.125578 4.469633 7.072135 5.825945 2.190902 1.113535 2.847750 2.695172 4.103066 5.321008 4.271099 4.363643 6.448028 6.038261 4.815143 6.740275 6.892767 3.093597 2.510851 1.801699 0.000000 7.652780 4.150804 6.845555 9.166003 7.599528 2.184590 2.786997 1.109234 5.150911 6.501149 6.929136 2.181064 5.649108 7.953934 6.773516 5.561692 7.865253 7.161665 3.101639 2.543609 3.101969 2.620951 0.000000 7.888417 4.118221 7.125923 9.471346 7.490040 2.180993 2.794254 1.108963 5.122698 6.446514 7.494977 2.179710 6.253747 8.691051 7.789947 6.443746 8.800994 8.344998 2.533281 3.096701 2.566903 3.197445 1.775951 0.000000 4.312238 2.126337 2.599497 5.448096 4.759426 4.106306 2.702597 5.179619 1.111417 2.176543 4.664687 6.558172 4.354446 5.773927 6.329877 5.307954 6.510361 7.528633 4.598570 4.278285 3.056965 2.480850 5.098207 5.385103 0.000000 4.839741 2.122332 3.393870 6.071837 4.699675 4.093491 2.698057 5.138764 1.114514 2.158230 5.569211 6.523723 5.193465 6.851071 7.474690 6.287624 7.697978 8.716691 4.234067 4.636741 2.465331 3.064603 5.352689 5.025913 1.805147 0.000000 3.516281 3.392165 2.090857 4.262823 3.695434 5.812979 4.588151 7.121141 2.175922 1.106492 4.860610 8.374807 5.125836 5.949228 7.336060 6.438047 7.105195 8.765992 5.851601 6.010979 4.719346 4.840220 7.324659 7.207954 2.614427 2.405923 0.000000 2.705967 2.577210 2.127377 3.921808 2.229624 4.841786 3.985757 6.290835 2.172250 1.110057 3.992407 7.334227 4.074744 5.270639 6.479727 5.449739 6.384233 7.916285 4.624052 4.992864 4.252021 4.569515 6.715608 6.454090 3.086530 2.602974 1.806900 0.000000 9.211833 5.947307 8.781714 10.785549 8.857902 3.532841 4.753702 2.201777 7.178674 8.386677 8.375546 1.105119 6.987626 9.362720 7.851939 6.685009 9.109796 7.968145 3.826675 3.816418 4.918277 4.971295 2.528052 2.523428 7.360990 7.312815 9.287067 8.330901 0.000000 7.915254 5.172356 7.711198 9.442418 7.671186 2.838563 4.258185 2.198756 6.527701 7.556144 6.874495 1.106429 5.469789 7.763206 6.132144 5.013031 7.420425 6.229909 3.185036 2.614462 4.802507 4.473640 2.545860 3.107106 6.704722 6.916444 8.557950 7.483100 1.786731 0.000000 8.135675 5.138830 7.954565 9.731852 7.552848 2.829465 4.257442 2.197142 6.498628 7.501211 7.439061 1.105952 6.087272 8.512685 7.238001 5.974219 8.403530 7.561622 2.623221 3.151118 4.469248 4.831622 3.106974 2.546186 6.920616 6.659303 8.450320 7.239719 1.787377 1.785809 0.000000 2.944368 2.351401 3.128658 4.471386 3.055988 3.183669 3.233359 4.646267 3.365564 3.475749 2.181295 5.273012 1.095785 3.464398 3.472668 2.196884 3.936988 4.747265 3.264279 2.571696 4.205437 3.608184 4.968595 5.356210 3.732697 4.309224 4.572902 3.380949 6.340255 4.976783 5.357365 0.000000 2.917354 6.127260 4.111005 2.551247 4.225618 7.471633 7.247343 8.847630 6.270872 5.460304 2.174428 9.384801 3.461381 1.094486 3.468603 3.929599 2.198707 4.750967 7.609328 6.708727 8.188531 7.260989 8.935344 9.626814 6.271193 7.328407 6.081838 5.569498 10.410496 8.833557 9.527818 4.351623 0.000000 4.991544 4.341610 5.289442 6.229645 5.327922 3.793575 4.484740 4.685729 5.477281 5.866073 3.399368 4.762162 2.167368 3.932078 2.181509 1.096672 3.439137 2.752571 4.167369 2.696523 5.562740 4.510584 4.765323 5.715639 5.517772 6.399948 6.934212 5.896026 5.690410 3.982112 5.079891 2.523812 5.026210 0.000000 4.982008 7.128503 5.920829 5.040069 6.084829 7.747816 7.879513 8.863056 7.610013 7.218893 3.401553 9.104744 3.937638 2.169708 2.179898 3.439989 1.095718 2.760728 8.038482 6.754487 8.955574 7.739383 8.815334 9.825980 7.463312 8.717710 8.006806 7.374120 10.023839 8.311324 9.374844 5.032600 2.527840 4.346772 0.000000 6.679589 6.691336 7.024087 7.498164 7.406123 6.152257 6.744335 6.717867 7.604279 7.927371 4.830540 6.621849 4.150479 4.574923 2.179244 2.779251 3.373284 1.104749 6.688783 5.056058 7.838042 6.453553 6.484311 7.812122 7.366072 8.599738 8.904505 8.131707 7.308620 5.637434 7.127632 4.888894 5.520035 2.628348 3.665818 0.000000 6.637478 7.229689 7.434986 7.373938 7.162535 6.736753 7.485106 7.447311 8.240062 8.338513 4.805178 7.153046 4.273047 4.422847 2.172982 2.974412 3.183357 1.106915 7.006532 5.639745 8.566882 7.434410 7.457027 8.522179 8.209950 9.241510 9.355228 8.328107 7.923618 6.155356 7.410833 5.092489 5.308243 3.004238 3.365893 1.779035 0.000000 6.676080 7.657335 7.322329 7.136806 7.568715 7.532280 7.988151 8.292560 8.418502 8.441798 4.833466 8.247885 4.643100 4.082890 2.180715 3.461053 2.676257 1.103034 7.963691 6.434699 9.101336 7.736476 8.118260 9.364953 8.191239 9.487305 9.354616 8.624101 9.001150 7.283031 8.652444 5.614128 4.794190 3.802789 2.434775 1.787039 1.782490 0.000000 C13H20O4S 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 0 252.20169999999985 AuxInfo=1/0/N:12,18,8,6,16,17,13,14,7,9,10,15,11,4,5,2,3,1/E:(5,6)(7,8)(14,15)/CRV:5.3,6.3,7.3,8.3,12.3,13.3,14.1,15.1/rA:38SOOO1O1CCCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;s2s6;s6;s2;s3s9;s1;s8;s11;s11;;s13s15;s14s15;s15;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3682485 0.2501759 0.1618979 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= 11628 NPrTT= 57728 LenC2= 10154 LenP2D= 31332. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 7.89D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 224 224 224 224 224 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1204.36042743641 -1204.09751715033 0.262910286076 -1204.12847100761 -0.030953857280 -1204.19153104771 -0.063060040096 -1205.00624072779 -0.814709680079 -1204.93688776790 0.069352959887 -1204.92352822341 0.013359544486 -1205.04365450919 -0.120126285777 -1205.04665382367 -0.002999314475 -1205.04681989763 -0.000166073959 -1205.04684717087 -0.000027273249 -1205.04691610720 -0.000068936324 -1205.04688528535 0.000030821844 -1205.04691607595 -0.000030790594 -1205.04691802865 -0.000001952701 -1205.04691803571 -0.000000007061 -1205.04691806016 -0.000000024448 -1205.04691806243 -0.000000002269 -1205.04691806267 -0.000000000246 -1205.04691806270 -0.000000000028 -1205.04691806 20 1.200000076314e+03 -5.801638642784e+03 1.910193169441e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956745. IVT= 177694 IEndB= 177694 NGot= 939524096 MDV= 598571732 LenX= 598571732 LenY= 598519307 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= 26106 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= 939523484 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346790252. 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= 26106 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= 1.13D-14 1.00D-09 XBig12= 3.87D+02 8.03D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.13D-14 1.00D-09 XBig12= 3.16D+02 3.87D+00. 114 vectors produced by pass 2 Test12= 1.13D-14 1.00D-09 XBig12= 7.88D-01 1.72D-01. 114 vectors produced by pass 3 Test12= 1.13D-14 1.00D-09 XBig12= 4.59D-04 2.37D-03. 69 vectors produced by pass 4 Test12= 1.13D-14 1.00D-09 XBig12= 4.51D-08 1.65D-05. 5 vectors produced by pass 5 Test12= 1.13D-14 1.00D-09 XBig12= 3.23D-12 1.82D-07. 3 vectors produced by pass 6 Test12= 1.13D-14 1.00D-09 XBig12= 6.98D-16 2.73D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 533 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 183.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 205.787 -0.526 223.189 -2.200 -3.953 122.882 402.295 6.093 367.270 -19.435 -20.022 268.087 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2731S 2017-06-11T15:00:36.000+02:00 -88.30194 -18.78988 -18.77661 -18.77415 -18.76988 -9.96299 -9.95244 -9.94923 -9.94845 -9.94233 -9.93652 -9.93235 -9.92843 -9.92784 -9.90935 -9.90306 -9.90043 -9.88994 -7.89293 -5.91286 -5.91109 -5.91008 -0.98754 -0.93983 -0.90610 -0.88890 -0.80973 -0.73662 -0.72953 -0.70231 -0.69117 -0.66618 -0.64419 -0.60964 -0.57591 -0.56908 -0.54679 -0.53846 -0.52664 -0.49117 -0.46325 -0.44965 -0.44310 -0.43933 -0.42857 -0.41336 -0.40618 -0.40433 -0.40164 -0.39846 -0.39144 -0.37687 -0.37379 -0.36914 -0.35828 -0.35076 -0.34291 -0.33752 -0.32505 -0.32336 -0.31293 -0.30627 -0.29957 -0.28973 -0.27659 -0.26343 -0.25673 -0.25210 -0.24941 -0.24671 -0.24358 -0.22837 -0.21297 -0.11546 -0.07788 -0.06101 -0.03137 0.00565 0.01826 0.04579 0.06341 0.07652 0.07831 0.08534 0.08660 0.09281 0.10154 0.10995 0.11773 0.12789 0.13257 0.14095 0.14184 0.14799 0.15426 0.15802 0.16147 0.16644 0.16791 0.16943 0.17951 0.18720 0.18756 0.18997 0.19723 0.19950 0.20507 0.21080 0.22835 0.23491 0.24227 0.24714 0.25576 0.25789 0.26869 0.27184 0.28372 0.29130 0.29586 0.30688 0.31264 0.31593 0.32117 0.33095 0.33993 0.34410 0.34655 0.34933 0.35735 0.36528 0.37602 0.37781 0.38048 0.38984 0.39587 0.40223 0.40968 0.42013 0.42681 0.43430 0.44799 0.46398 0.47344 0.48072 0.48371 0.50745 0.51786 0.52407 0.53782 0.54819 0.60163 0.60403 0.61816 0.62002 0.65166 0.66660 0.70154 0.70598 0.72076 0.73831 0.74726 0.76489 0.78668 0.80902 0.81740 0.84665 0.85704 0.88045 0.88648 0.90692 0.91326 0.92017 0.92627 0.94439 0.96745 0.97135 0.98021 0.98885 1.00075 1.00868 1.01289 1.04010 1.04980 1.05610 1.07412 1.07543 1.08625 1.09172 1.09588 1.12194 1.15906 1.17561 1.18032 1.19065 1.20942 1.23263 1.25955 1.27459 1.30563 1.35970 1.38864 1.39830 1.45897 1.49763 1.70655 1.76781 5.04656 5.09126 5.15366 7.37501 22.27079 22.46199 22.50292 22.51286 22.56248 22.57006 22.59375 22.60795 22.63396 22.63947 22.67086 22.68643 22.76875 41.39250 41.42982 41.49829 41.53270 191.61131 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 O O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.974317 -0.292793 -0.388433 -0.506057 -0.513842 -0.372087 -0.241856 -0.350829 -0.200174 -0.309231 -0.053633 -0.683139 -0.192559 -0.264248 0.452905 -0.357828 -0.387803 -0.800554 0.215659 0.194466 0.185980 0.189079 0.193200 0.195691 0.209296 0.184878 0.216051 0.265460 0.219174 0.206084 0.214863 0.319619 0.292293 0.236433 0.245623 0.231734 0.242462 0.229799 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 S O O O O C C C C C C C C C C C C C 0.974317 -0.292793 -0.388433 -0.506057 -0.513842 0.038039 0.133204 0.038063 0.193999 0.172279 -0.053633 -0.043018 0.127060 0.028045 0.452905 -0.121395 -0.142181 -0.096560 0.00000 -2.03892294e+00 1.50145839e+00 -9.71253934e-01 2.05787105e+02 -5.25633044e-01 2.23189078e+02 -2.20033916e+00 -3.95291585e+00 1.22882405e+02 -35.3307 -6.8438 -2.7803 -0.0025 -0.0023 -0.0020 4.3333 16.6033 23.5961 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 -35.2693 16.2337 23.5389 30.6025 36.1554 54.1665 71.2126 88.4378 105.6428 116.7827 130.6734 148.0536 162.0024 180.8138 226.6051 227.6939 232.9930 259.8183 274.4703 284.1177 323.4451 353.9396 370.8879 396.7596 407.0572 428.2348 446.5193 472.5049 505.5116 547.6361 590.1336 620.3754 703.1471 742.7004 776.3668 808.8096 815.6627 824.1088 830.2398 841.6368 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