Gaussian 09 GINC-KIMIK2022 CBGUSER 000254292 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 188.13789999999995 0 1 AuxInfo=1/0/N:15,5,6,4,7,10,11,12,13,9,14,3,8,1,2/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.1/rA:31O1OCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s1s3s7;s3;s9;s9;s10;s11;s2s12s13;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s10;s11;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23226.inp" -scrdir="/scratch/" chk=000254292.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000254292 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 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 10 10 11 11 12 12 13 13 15 15 15 8 14 15 4 8 9 16 5 17 18 6 19 20 7 21 22 8 23 24 10 11 12 25 13 26 14 27 14 28 29 30 31 1.2084 1.3792 1.4474 1.5445 1.5305 1.5075 1.1235 1.5327 1.1076 1.1071 1.5341 1.1071 1.1071 1.5322 1.1086 1.1069 1.519 1.1093 1.1072 1.4091 1.4004 1.3893 1.0898 1.3987 1.0931 1.4105 1.0869 1.3988 1.0843 1.0935 1.0939 1.0977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 4 4 4 8 8 9 3 3 3 5 5 17 4 4 4 6 6 19 5 5 5 7 7 21 6 6 6 8 8 23 1 1 3 3 3 10 9 9 12 9 9 13 10 10 14 11 11 14 2 2 12 2 2 2 29 29 30 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 15 8 9 16 9 16 16 5 17 18 17 18 18 6 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 3 7 7 10 11 11 12 25 25 13 26 26 14 27 27 14 28 28 12 13 13 29 30 31 30 31 31 117.7589 108.6485 110.0888 108.4002 114.8364 106.0099 108.6196 111.3496 109.6267 109.3115 110.4121 110.3107 105.6687 111.3332 109.7376 110.0469 109.8084 109.9783 105.7873 111.6492 109.866 110.1125 109.5274 109.6338 105.8875 110.7903 110.3897 110.7374 109.5914 109.5758 105.6254 124.5216 121.2024 114.2745 118.8161 121.843 119.3246 120.8656 119.9096 119.2248 120.9839 119.8544 119.1489 118.6115 121.8455 119.5427 118.5249 119.7311 121.742 112.6153 125.6952 121.6892 110.3193 110.3549 101.8102 111.9124 111.0274 110.9842 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 14 14 14 8 8 8 9 9 9 16 16 16 4 4 9 9 16 16 4 4 8 8 16 16 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 23 23 24 24 3 3 11 11 3 3 10 10 9 9 25 25 9 9 26 26 10 10 27 27 11 11 28 28 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 15 15 15 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 12 13 29 30 31 5 17 18 5 17 18 5 17 18 1 7 1 7 1 7 10 11 10 11 10 11 6 19 20 6 19 20 6 19 20 7 21 22 7 21 22 7 21 22 8 23 24 8 23 24 8 23 24 1 3 1 3 1 3 12 25 12 25 13 26 13 26 14 27 14 27 14 28 14 28 2 13 2 13 2 12 2 12 178.3645 -1.8465 62.9844 -61.1985 -179.0899 55.9778 -66.4989 178.1102 -177.4779 60.0454 -55.3455 -58.7959 178.7273 63.3364 124.8387 -55.6045 1.0832 -179.36 -118.839 60.7178 94.1925 -84.3279 -142.8208 38.6589 -24.3548 157.1248 -57.1175 -178.8962 65.0884 64.9056 -56.873 -172.8884 -178.6703 59.5511 -56.4644 54.865 -66.857 176.8931 176.6025 54.8806 -61.3694 -67.3805 170.8975 54.6475 -52.5388 -174.1236 69.2619 69.3786 -52.2062 -168.8207 -174.842 63.5732 -53.0413 -126.0322 54.3947 -3.9794 176.4476 111.4884 -68.0847 -178.3769 1.6088 0.1814 -179.8329 178.4113 -2.8996 -0.1018 178.5873 -0.1614 -179.9296 179.8529 0.0847 0.0063 179.5076 -178.6919 0.8094 179.8625 0.0638 -0.3638 179.8375 -179.7579 0.0133 0.7514 -179.4775 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 183 186 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 31 31 31 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= 7503 NPrTT= 38038 LenC2= 6832 LenP2D= 22954. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 6.29D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00158 0.00510 0.00550 0.00717 0.01063 0.01503 0.01746 0.01872 0.01981 0.02048 0.02069 0.02085 0.02098 0.02104 0.02116 0.02144 0.02245 0.03429 0.04005 0.04153 0.04489 0.04751 0.04960 0.05124 0.05578 0.05789 0.06648 0.06958 0.08035 0.08109 0.08162 0.08542 0.08888 0.09869 0.10022 0.10596 0.12065 0.13566 0.15617 0.15937 0.15999 0.16004 0.16024 0.16085 0.16428 0.16521 0.17306 0.21150 0.22098 0.22952 0.23832 0.24108 0.25357 0.25514 0.26890 0.27756 0.28294 0.28676 0.29393 0.29423 0.30988 0.31326 0.32403 0.32708 0.32753 0.32870 0.32890 0.32913 0.32922 0.32966 0.32989 0.33961 0.34386 0.34595 0.34901 0.35028 0.35284 0.35862 0.39252 0.41383 0.41766 0.44826 0.45269 0.46206 0.48180 0.50428 0.83710 RFO step: Lambda=-1.07039576D-07. 1 2 0.00060456 0.00000025 0.00000088 0.00000086 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 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 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 2.37800 2.65668 2.76619 2.97358 2.91904 2.87174 2.10047 2.91928 2.09429 2.08966 2.91994 2.09187 2.09704 2.94287 2.09409 2.09052 2.89060 2.08522 2.09615 2.68295 2.67563 2.65962 2.07401 2.66916 2.06855 2.67622 2.06778 2.67770 2.06769 2.09352 2.09315 2.07881 2.04877 1.87609 1.96055 1.84928 2.01874 1.85013 1.89864 1.95594 1.89826 1.88852 1.91999 1.93475 1.86357 1.94532 1.91677 1.90755 1.92087 1.90833 1.86311 1.93767 1.91289 1.93211 1.90255 1.91023 1.86683 1.92625 1.94553 1.89769 1.89971 1.90298 1.89093 2.16122 2.12598 1.99504 2.09745 2.12696 2.05827 2.12116 2.08540 2.07662 2.11972 2.08925 2.07392 2.08804 2.12252 2.07261 2.08666 2.08353 2.11294 2.01434 2.17634 2.09250 1.94450 1.94404 1.83544 1.91064 1.91377 1.91409 3.12866 -0.01027 1.07664 -1.06231 -3.13450 0.96957 -1.15700 3.10804 -3.07358 1.08303 -0.93511 -1.00270 -3.12928 1.13577 2.10867 -0.98696 -0.09743 3.09012 -2.20282 0.98474 1.88401 -1.22244 -2.23652 0.94020 -0.15760 3.01913 -0.99096 -3.12439 1.12040 1.12313 -1.01030 -3.04870 -3.10294 1.04681 -0.99159 0.95748 -1.14527 3.08279 3.08855 0.98579 -1.06933 -1.15342 3.02701 0.97189 -0.94056 -3.05384 1.14597 1.16831 -0.94497 -3.02835 -3.07860 1.09131 -0.99207 -2.10512 0.99154 0.03522 3.13189 2.09473 -1.09179 -3.10263 0.04124 0.00519 -3.13413 3.10292 -0.06497 -0.00430 3.11100 -0.00285 -3.13967 3.13649 -0.00034 0.00109 3.13151 -3.11444 0.01599 -3.13960 -0.00053 -0.00264 3.13643 3.14021 0.00140 0.00998 -3.12884 0.00008 0.00005 0.00002 -0.00008 0.00004 -0.00005 0.00001 0.00003 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00005 -0.00006 -0.00003 0.00000 0.00001 0.00002 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00005 0.00001 0.00003 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00001 -0.00004 0.00005 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 0.00005 0.00004 -0.00016 0.00021 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00004 -0.00001 0.00000 0.00015 0.00000 0.00001 0.00004 -0.00004 -0.00008 0.00003 0.00000 -0.00001 0.00001 0.00005 0.00006 0.00003 0.00005 0.00005 0.00001 -0.00004 0.00012 0.00025 0.00006 -0.00018 -0.00025 -0.00001 -0.00002 0.00004 -0.00004 -0.00004 -0.00001 0.00007 0.00000 -0.00007 -0.00002 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0.00013 0.00006 0.00012 0.00005 -0.00013 -0.00006 -0.00014 -0.00007 -0.00002 0.00002 0.00005 -0.00029 0.00014 -0.00017 0.00005 0.00009 0.00002 0.00000 0.00002 -0.00003 0.00000 -0.00008 0.00000 -0.00001 -0.00003 -0.00005 0.00003 0.00011 -0.00012 -0.00001 -0.00003 0.00004 0.00005 0.00001 -0.00001 -0.00002 -0.00004 -0.00003 -0.00004 -0.00003 0.00014 0.00012 0.00013 0.00017 -0.00029 -0.00005 -0.00005 -0.00001 0.00007 0.00016 -0.00009 -0.00006 -0.00008 -0.00008 0.00000 0.00000 0.00002 0.00008 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00006 -0.00003 0.00013 0.00006 -0.00004 -0.00002 -0.00012 -0.00002 -0.00007 0.00003 0.00006 0.00005 -0.00006 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00002 -0.00010 0.00008 -0.00013 0.00013 0.00000 0.00000 0.00006 -0.00008 0.00002 -0.00004 0.00003 -0.00039 -0.00045 0.00083 0.00075 0.00073 -0.00003 0.00004 0.00001 -0.00022 -0.00015 -0.00018 -0.00010 -0.00004 -0.00006 0.00090 0.00036 0.00084 0.00030 0.00113 0.00059 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-0.00021 2.37806 2.65675 2.76628 2.97313 2.91939 2.87159 2.10052 2.91938 2.09432 2.08966 2.91996 2.09183 2.09705 2.94276 2.09408 2.09050 2.89072 2.08516 2.09619 2.68311 2.67547 2.65953 2.07401 2.66921 2.06859 2.67624 2.06781 2.67774 2.06768 2.09354 2.09316 2.07878 2.04887 1.87634 1.96093 1.84951 2.01827 1.84982 1.89858 1.95591 1.89837 1.88865 1.91986 1.93469 1.86355 1.94525 1.91670 1.90753 1.92089 1.90836 1.86323 1.93767 1.91287 1.93215 1.90250 1.91020 1.86689 1.92647 1.94569 1.89771 1.89967 1.90248 1.89107 2.16115 2.12607 1.99505 2.09728 2.12714 2.05824 2.12120 2.08538 2.07660 2.11970 2.08934 2.07386 2.08807 2.12250 2.07260 2.08676 2.08334 2.11304 2.01423 2.17655 2.09240 1.94451 1.94406 1.83537 1.91061 1.91376 1.91418 3.12794 -0.01099 1.07746 -1.06148 -3.13373 0.96951 -1.15697 3.10797 -3.07379 1.08292 -0.93533 -1.00262 -3.12910 1.13583 2.11001 -0.98635 -0.09646 3.09037 -2.20126 0.98557 1.88411 -1.22202 -2.23615 0.94090 -0.15798 3.01908 -0.99125 -3.12461 1.12008 1.12288 -1.01048 -3.04897 -3.10333 1.04649 -0.99200 0.95769 -1.14498 3.08299 3.08864 0.98597 -1.06926 -1.15315 3.02736 0.97214 -0.94040 -3.05387 1.14565 1.16840 -0.94507 -3.02873 -3.07847 1.09124 -0.99241 -2.10655 0.99082 0.03410 3.13147 2.09347 -1.09235 -3.10249 0.04131 0.00502 -3.13437 3.10278 -0.06494 -0.00411 3.11135 -0.00282 -3.13963 3.13657 -0.00023 0.00104 3.13156 -3.11465 0.01587 -3.13947 -0.00040 -0.00253 3.13654 3.14009 0.00128 0.00976 -3.12905 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000017 0.002690 0.000605 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.897580e-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 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 10 10 11 11 12 12 13 13 15 15 15 8 14 15 4 8 9 16 5 17 18 6 19 20 7 21 22 8 23 24 10 11 12 25 13 26 14 27 14 28 29 30 31 1.2584 1.4059 1.4638 1.5736 1.5447 1.5197 1.1115 1.5448 1.1083 1.1058 1.5452 1.107 1.1097 1.5573 1.1081 1.1063 1.5296 1.1034 1.1092 1.4198 1.4159 1.4074 1.0975 1.4125 1.0946 1.4162 1.0942 1.417 1.0942 1.1078 1.1076 1.1001 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 4 4 4 8 8 9 3 3 3 5 5 17 4 4 4 6 6 19 5 5 5 7 7 21 6 6 6 8 8 23 1 1 3 3 3 10 9 9 12 9 9 13 10 10 14 11 11 14 2 2 12 2 2 2 29 29 30 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 15 8 9 16 9 16 16 5 17 18 17 18 18 6 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 3 7 7 10 11 11 12 25 25 13 26 26 14 27 27 14 28 28 12 13 13 29 30 31 30 31 31 117.3858 107.4922 112.3313 105.9559 115.6654 106.0049 108.784 112.0669 108.762 108.2045 110.0072 110.8533 106.7744 111.4587 109.8227 109.2948 110.0577 109.3392 106.7485 111.0204 109.6008 110.7019 109.0079 109.4479 106.9613 110.3661 111.4708 108.7296 108.8456 109.033 108.3422 123.829 121.8099 114.3072 120.1748 121.8656 117.9301 121.5336 119.4848 118.9815 121.4512 119.705 118.827 119.6361 121.6115 118.7519 119.5568 119.3773 121.0627 115.4131 124.6952 119.8915 111.4116 111.3855 105.163 109.4714 109.6512 109.6693 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 15 15 14 14 14 8 8 8 9 9 9 16 16 16 4 4 9 9 16 16 4 4 8 8 16 16 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 23 23 24 24 3 3 11 11 3 3 10 10 9 9 25 25 9 9 26 26 10 10 27 27 11 11 28 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 14 14 15 15 15 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 12 13 29 30 31 5 17 18 5 17 18 5 17 18 1 7 1 7 1 7 10 11 10 11 10 11 6 19 20 6 19 20 6 19 20 7 21 22 7 21 22 7 21 22 8 23 24 8 23 24 8 23 24 1 3 1 3 1 3 12 25 12 25 13 26 13 26 14 27 14 27 14 28 14 28 2 13 2 13 2 12 2 179.2593 -0.5881 61.6872 -60.8661 -179.5934 55.5523 -66.2914 178.0775 -176.1033 62.0529 -53.5781 -57.4505 -179.2943 65.0747 120.818 -56.5484 -5.5826 177.051 -126.2122 56.4214 107.9461 -70.0409 -128.1432 53.8698 -9.0297 172.9833 -56.7776 -179.0141 64.1942 64.3508 -57.8857 -174.6775 -177.7855 59.9781 -56.8137 54.8598 -65.6191 176.6308 176.9607 56.4818 -61.2683 -66.086 173.4351 55.685 -53.8902 -174.972 65.6594 66.9391 -54.1428 -173.5114 -176.3907 62.5274 -56.8412 -120.6148 56.8109 2.0181 179.4438 120.0194 -62.5549 -177.7674 2.3627 0.2976 -179.5723 177.7839 -3.7227 -0.2464 178.2469 -0.1631 -179.8898 179.7075 -0.0192 0.0622 179.4223 -178.444 0.9161 -179.8857 -0.0304 -0.1512 179.7041 179.921 0.0799 0.572 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 188.13789999999995 AuxInfo=1/0/N:15,5,6,4,7,10,11,12,13,9,14,3,8,1,2/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.1/rA:31O1OCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s1s3s7;s3;s9;s9;s10;s11;s2s12s13;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s10;s11;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.294440 0.000000 2.428738 5.665797 0.000000 3.483788 6.344981 1.544453 0.000000 4.058657 7.849823 2.541294 1.532721 0.000000 3.477287 8.479178 2.986319 2.532503 1.534119 0.000000 2.381005 7.992109 2.561456 2.964048 2.536803 1.532164 0.000000 1.208381 6.517031 1.530489 2.497882 2.922649 2.511350 1.518953 0.000000 2.872834 4.160840 1.507515 2.501471 3.866052 4.391738 3.918047 2.559922 0.000000 4.131939 3.606357 2.511150 3.357537 4.679022 5.459502 5.004700 3.767254 1.409088 0.000000 2.828077 3.709827 2.541936 3.299848 4.688404 4.967172 4.489795 3.018511 1.400421 2.424789 0.000000 5.056071 2.321177 3.798593 4.558720 5.970225 6.742175 6.271883 4.926186 2.433970 1.389271 2.807834 0.000000 4.054969 2.471786 3.827578 4.524523 5.986630 6.354543 5.873087 4.381852 2.436079 2.810758 1.398747 2.453372 0.000000 5.004272 1.379155 4.294717 5.021279 6.513067 7.106819 6.620557 5.154984 2.787786 2.407598 2.404500 1.410548 1.398752 0.000000 6.797526 1.447418 6.569922 7.209644 8.722143 9.209544 8.718021 7.212633 5.081398 4.822915 4.269397 3.661675 2.873344 2.420035 0.000000 3.093708 6.082522 1.123477 2.177832 2.763094 3.320920 2.774164 2.133792 2.148561 2.596517 3.416019 3.974155 4.565965 4.765030 7.137346 0.000000 3.504593 6.241006 2.182073 1.107648 2.181821 2.828002 3.376719 2.788023 2.746577 3.793389 3.062150 4.791455 4.237778 4.955807 6.917637 3.099480 0.000000 4.412126 6.096741 2.177595 1.107100 2.180117 3.494675 3.976423 3.461637 2.703854 3.117987 3.634535 4.231809 4.637718 4.864451 7.076645 2.521818 1.764916 0.000000 4.996448 8.440004 3.499645 2.172759 1.107058 2.174894 3.492483 3.926366 4.668632 5.427980 5.390093 6.642953 6.620508 7.149012 9.276902 3.778850 2.497708 2.513039 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|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 1.13245 0.85921 0.97538 0.83873 1.31027 1.12828 0.96849 0.37371 0.24613 0.32316 1.13228 0.85939 0.94335 0.89152 1.01730 1.25714 1.17641 0.20790 0.42919 0.34674 1.17424 0.81393 0.71864 0.66758 0.88898 0.87393 0.89819 0.03951 0.06687 0.19315 1.17430 0.81416 0.72483 0.63246 0.87420 0.88237 0.90236 0.07734 0.17307 0.19022 1.17427 0.81424 0.72255 0.62532 0.86646 0.88566 0.91449 0.07460 0.13686 0.19435 1.17428 0.81427 0.72420 0.61868 0.90961 0.85148 0.90266 0.17689 0.04457 0.18672 1.17423 0.81413 0.72426 0.64969 0.87236 0.91309 0.90862 0.11282 0.15885 0.20342 1.17460 0.81376 0.79172 0.34534 0.92912 0.86771 0.67659 0.03173 0.07737 0.13893 1.17431 0.81393 0.74949 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-4163.3648 -655.2703 -393.1817 58.7821 137.5608 18.1012 -67.9197 -17.4999 -45.5102 -874.3796 -791.7083 -163.0671 -6.8359 -6.0388 -7.7384 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 0 188.13789999999995 AuxInfo=1/0/N:15,5,6,4,7,10,11,12,13,9,14,3,8,1,2/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.1/rA:31O1OCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s1s3s7;s3;s9;s9;s10;s11;s2s12s13;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s10;s11;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.398304 0.000000 2.476670 5.771125 0.000000 3.513021 6.517116 1.573552 0.000000 4.103975 8.026556 2.586313 1.544818 0.000000 3.513530 8.652831 3.032063 2.553522 1.545167 0.000000 2.439781 8.117682 2.582843 2.982854 2.557148 1.557302 0.000000 1.258382 6.634663 1.544690 2.514623 2.947720 2.534369 1.529640 0.000000 2.923829 4.253076 1.519662 2.569555 3.937183 4.465118 3.956836 2.593999 0.000000 4.090319 3.686368 2.548338 3.569527 4.858923 5.568119 4.989483 3.738883 1.419758 0.000000 3.028370 3.765249 2.566311 3.252401 4.691110 5.047681 4.629496 3.167219 1.415884 2.429730 0.000000 5.045597 2.385547 3.852130 4.761183 6.153363 6.870845 6.290815 4.936220 2.467105 1.407411 2.819499 0.000000 4.225185 2.500410 3.867614 4.529991 6.024752 6.456640 6.010562 4.518122 2.467131 2.818312 1.412460 2.452256 0.000000 5.101591 1.405853 4.369323 5.155529 6.651912 7.251990 6.725310 5.253977 2.850312 2.440821 2.444875 1.416194 1.416977 0.000000 6.931120 1.463806 6.647360 7.288410 8.818133 9.339900 8.855786 7.343074 5.152652 4.891625 4.300468 3.724255 2.888903 2.452006 0.000000 3.172575 6.191072 1.111523 2.161751 2.755796 3.317674 2.755308 2.137369 2.152362 2.603263 3.457771 4.009187 4.618528 4.835752 7.234858 0.000000 3.484290 6.439564 2.196837 1.108252 2.187738 2.837679 3.388365 2.785880 2.825186 4.027426 2.993327 5.029932 4.243277 5.118599 7.002729 3.079572 0.000000 4.437587 6.260827 2.187707 1.105799 2.196691 3.517718 3.988730 3.470958 2.749209 3.392343 3.510170 4.479435 4.573663 4.979087 7.116309 2.499611 1.777185 0.000000 5.028637 8.634415 3.543278 2.184409 1.106969 2.187733 3.518618 3.951010 4.746201 5.658001 5.357398 6.875436 6.632240 7.300570 9.359481 3.770697 2.510585 2.535612 0.000000 4.613520 8.309013 2.856065 2.179637 1.109707 2.180518 2.843003 3.366298 4.230140 4.881654 5.235877 6.235338 6.523078 6.949308 9.245070 2.569408 3.098488 2.508713 1.778992 0.000000 3.508587 8.697518 3.457304 2.842234 2.182734 1.108143 2.185703 2.825306 4.699082 5.958148 4.971969 7.154802 6.353453 7.324798 9.221415 4.025473 2.677685 3.852205 2.499278 3.094595 0.000000 4.434071 9.722659 4.027159 3.516430 2.195419 1.106254 2.190018 3.488838 5.504797 6.529434 6.147121 7.869052 7.556298 8.319181 10.437842 4.121141 3.855073 4.365204 2.545764 2.500543 1.779613 0.000000 2.549765 8.743924 3.517452 3.973182 3.523221 2.213764 1.103448 2.155883 4.745312 5.822425 5.231265 7.054984 6.574768 7.380721 9.383024 3.756129 4.193824 5.023391 4.370448 3.863774 2.506787 2.565338 0.000000 3.145068 8.398833 2.847352 3.393208 2.832773 2.182875 1.109234 2.162602 4.245482 5.013931 5.175263 6.374220 6.506896 7.020249 9.280697 2.562795 4.068868 4.222353 3.843817 2.668093 3.092135 2.489897 1.793976 0.000000 4.543651 4.548781 2.747653 3.754107 4.803838 5.591200 4.991048 3.979450 2.180398 1.097517 3.427639 2.163840 3.915784 3.430360 5.851445 2.335642 4.462429 3.495356 5.637321 4.576332 6.166995 6.437234 5.887619 4.777388 0.000000 2.662240 4.656891 2.782355 3.213403 4.509532 4.634089 4.328767 2.962133 2.176916 3.426868 1.094628 3.913827 2.164307 3.430393 4.946446 3.838311 2.654404 3.714145 5.102439 5.240807 4.343290 5.734076 4.793283 5.076204 4.339923 0.000000 6.010351 2.564711 4.736391 5.636952 6.963619 7.753295 7.145952 5.858346 3.464880 2.189187 3.913562 1.094220 3.435404 2.166500 4.024927 4.700807 6.001912 5.242814 7.678952 6.916376 8.118309 8.706572 7.931764 7.105381 2.512888 5.007767 0.000000 4.731180 2.790367 4.735145 5.265131 6.734525 7.063952 6.674243 5.198153 3.449139 3.912307 2.169922 3.450948 1.094177 2.192032 2.584833 5.582426 4.782606 5.366580 7.264217 7.345569 6.804978 8.169509 7.131645 7.285695 5.009790 2.477064 4.346475 0.000000 7.029694 2.134029 6.641133 7.052151 8.588862 9.165800 8.857533 7.381992 5.208607 5.127809 4.228296 4.099473 2.876749 2.779477 1.107844 7.324797 6.645707 6.839547 9.014275 9.100824 8.960737 10.267033 9.411597 9.363854 6.129759 4.745311 4.529394 2.380593 0.000000 6.525193 2.133553 6.642567 7.402637 8.891705 9.232361 8.638617 7.112333 5.197507 5.114067 4.220473 4.087846 2.872651 2.773157 1.107645 7.289596 7.065094 7.394761 9.493466 9.368906 9.060561 10.329926 9.047193 9.116639 6.113024 4.729390 4.516011 2.376234 1.808942 0.000000 7.971255 2.048229 7.645012 8.298809 9.832226 10.396750 9.892457 8.379120 6.134031 5.716977 5.367713 4.433535 3.962092 3.329820 1.100058 8.164520 8.050463 8.061999 10.368009 10.213329 10.304628 11.490252 10.428409 10.272130 6.596903 6.043429 4.493930 3.678665 1.804750 1.804787 0.000000 1.6291114 0.2682141 0.2568668 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= 179 179 179 179 179 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 7503 NPrTT= 38038 LenC2= 6815 LenP2D= 22806. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 6.56D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 180 180 180 180 180 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -654.255739412040 -654.311960557444 -0.056221145403 -654.482152995379 -0.170192437935 -653.949482354900 0.532670640479 -654.485551526552 -0.536069171653 -654.544730051403 -0.059178524851 -654.545166062053 -0.000436010650 -654.545226167208 -0.000060105155 -654.545237953554 -0.000011786346 -654.545249974175 -0.000012020620 -654.545249880241 0.000000093934 -654.545250198395 -0.000000318154 -654.545250242248 -0.000000043853 -654.545250255208 -0.000000012960 -654.545250255694 -0.000000000487 -654.545250255729 -0.000000000034 -654.545250255736 -0.000000000008 -654.545250256 17 6.519505188428e+02 -3.454453661584e+03 1.183429178923e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 939524096 MDV= 800734398 LenX= 800734398 LenY= 800700833 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.30379983e-01 -6.70293655e-01 2.65922764e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 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 0.034670412 0.063516949 0.025251826 0.011086065 -0.002778960 -0.003840057 0.005405919 0.000090420 -0.006677126 -0.003637252 -0.010791560 0.000667624 -0.004532026 -0.007879516 0.003705529 -0.010606453 -0.005323089 0.003361661 -0.008963665 0.010524668 -0.001150070 -0.034635482 -0.048079377 -0.026786047 -0.007798316 0.002649235 -0.006242058 -0.003098379 -0.001798862 -0.003086697 -0.005536495 0.003110400 0.008724861 -0.000972157 -0.000038759 0.000791581 0.001795619 0.001402448 0.003281877 0.002672418 -0.007206591 -0.010504424 0.007700966 -0.006168936 -0.009063882 -0.000614730 -0.000716310 0.007398494 -0.000218801 0.001768485 0.000334323 0.000608056 0.000946354 -0.000728344 -0.000335330 -0.000194321 0.000530347 0.000714574 0.001174590 -0.002100502 0.001562506 -0.000075689 -0.000162986 -0.000357668 0.000075260 -0.000000306 0.003899867 -0.001171011 0.000043064 0.001015540 -0.003908179 -0.001787334 -0.003133534 -0.001774647 -0.003922956 0.001241128 -0.000701602 -0.000218639 0.003977722 -0.001499607 -0.002045172 0.003379287 0.002868375 0.004903912 0.000054756 -0.000218038 0.009616083 0.000338059 0.008506647 0.003576343 0.004317391 0.003691223 0.006129076 0.063516949 0.011338059 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -654.555538428163 -654.555604645294 -0.000066217131 -654.555601238308 0.000003406986 -654.555605289661 -0.000004051353 -654.555540847073 0.000064442588 -654.555541005907 -0.000000158834 -654.555541001002 0.000000004904 -654.555541045714 -0.000000044712 -654.555541052777 -0.000000007063 -654.555541053061 -0.000000000284 -654.555541053098 -0.000000000037 -654.555541053106 -0.000000000008 -654.555541053 12 6.512287015183e+02 -3.427738782332e+03 1.170490508304e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 939524096 MDV= 800734398 LenX= 800734398 LenY= 800700833 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 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 -18.786091 -18.752896 -9.985029 -9.956979 -9.946349 -9.916724 -9.907980 -9.906124 -9.904982 -9.903552 -9.903493 -9.900857 -9.899399 -9.898311 -9.895969 -0.961139 -0.948323 -0.776163 -0.755581 -0.705016 -0.673532 -0.669189 -0.655527 -0.620209 -0.565958 -0.548067 -0.534828 -0.519094 -0.481514 -0.468929 -0.435016 -0.428394 -0.407854 -0.407091 -0.401756 -0.394601 -0.390524 -0.377379 -0.370870 -0.365389 -0.360391 -0.347289 -0.331090 -0.326407 -0.318635 -0.316715 -0.303233 -0.290839 -0.287466 -0.285932 -0.272393 -0.262233 -0.220887 -0.192918 -0.183433 -0.063076 -0.030981 -0.019478 0.048752 0.081517 0.089399 0.092916 0.100055 0.101012 0.103885 0.114176 0.122573 0.125883 0.143877 0.149173 0.156963 0.160974 0.167168 0.172214 0.172451 0.178647 0.182209 0.187246 0.196950 0.203917 0.206312 0.209301 0.218783 0.224174 0.235562 0.248842 0.256548 0.259503 0.275593 0.284211 0.291336 0.296753 0.302487 0.304513 0.315379 0.323483 0.332880 0.346339 0.354986 0.357237 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2.749056 2.908798 2.824842 2.964803 2.914441 2.993514 2.922454 3.031568 3.004283 2.783497 2.553467 3.001104 2.769784 2.736319 2.743568 2.767508 2.880554 2.721851 2.805068 2.755703 2.623191 2.723597 2.660750 2.755406 2.726545 2.861898 2.871543 2.989610 2.997379 5.094148 5.372081 57.410706 57.413457 57.390908 57.409721 57.411536 57.408122 57.404223 57.390322 57.378910 57.386587 57.395183 57.398748 57.383188 105.845014 105.841420 6.512287015183D+02 PT1685.400S 2018-02-14T11:27:51.000+01:00 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 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 -0.155808 -0.261215 -0.335024 -0.445310 -0.408803 -0.403383 -0.531463 0.153122 0.530951 -0.431926 -0.362929 -0.375989 -0.409510 0.320833 -0.540821 0.228214 0.220918 0.232207 0.218880 0.195774 0.212107 0.214815 0.237957 0.225244 0.232765 0.255373 0.253058 0.243476 0.220588 0.223881 0.242018 0.00000 -9.91672 -9.90798 -9.90612 -9.90498 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166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 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 -18.78609 -18.75290 -9.98503 -9.95698 -9.94635 -9.91672 -9.90798 -9.90612 -9.90498 -9.90355 -9.90349 -9.90086 -9.89940 -9.89831 -9.89597 -0.96114 -0.94832 -0.77616 -0.75558 -0.70502 -0.67353 -0.66919 -0.65553 -0.62021 -0.56596 -0.54807 -0.53483 -0.51909 -0.48151 -0.46893 -0.43502 -0.42839 -0.40785 -0.40709 -0.40176 -0.39460 -0.39052 -0.37738 -0.37087 -0.36539 -0.36039 -0.34729 -0.33109 -0.32641 -0.31863 -0.31672 -0.30323 -0.29084 -0.28747 -0.28593 -0.27239 -0.26223 -0.22089 -0.19292 -0.18343 -0.06308 -0.03098 -0.01948 0.04875 0.08152 0.08940 0.09292 0.10005 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|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 1.13255 0.85914 0.97911 0.86023 1.29833 1.11137 0.95519 0.39080 0.26302 0.33705 1.13233 0.85936 0.94519 0.90162 1.00905 1.27973 1.14004 0.22392 0.45208 0.32463 1.17428 0.81393 0.71871 0.67853 0.87993 0.86506 0.89862 0.04139 0.07890 0.19249 1.17433 0.81418 0.72487 0.63980 0.86858 0.88360 0.89189 0.07668 0.18653 0.17585 1.17429 0.81425 0.72258 0.63110 0.86002 0.88014 0.91675 0.07514 0.12951 0.20084 1.17431 0.81428 0.72450 0.62821 0.90630 0.84647 0.89674 0.17366 0.05229 0.17880 1.17427 0.81415 0.72482 0.65640 0.86228 0.91873 0.89874 0.10655 0.17448 0.18247 1.17471 0.81379 0.79268 0.37207 0.91439 0.85691 0.65496 0.03677 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H -0.186803 -0.267957 -0.341846 -0.436322 -0.404612 -0.395563 -0.512886 0.164117 0.552493 -0.445173 -0.371161 -0.355042 -0.378801 0.314052 -0.538584 0.224440 0.216043 0.229836 0.219669 0.193230 0.212238 0.215856 0.241434 0.216648 0.227280 0.239869 0.246831 0.236705 0.218604 0.222262 0.243143 0.00000 -5.90692599e-01 -8.62171378e-01 3.77729026e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5014 -2.1914 0.9601 2.8246 -72.6962 -97.7378 -82.8603 7.2849 9.0839 1.8698 11.7352 -13.3064 1.5712 7.2849 9.0839 1.8698 27.1468 -11.8750 -23.3997 9.8451 17.3163 30.1386 11.8703 -0.5008 -10.0621 9.5426 -4276.6353 -623.7552 -433.1822 54.0350 184.6959 14.7594 -44.9561 -12.3536 -18.0162 -899.7381 -815.8956 -169.5843 2.4083 -1.1409 -8.0841 0 -654.5555411 6.115E-9 3.463E-5 8.7248443,-9.8929611,1.1681168,5.416138,6.7536611,1.3901543 C01 [X(C13H16O2)] -0.5906926 -0.8621714 0.377729 @ 0.000047212 0.000069631 -0.000004688 0.000025499 -0.000036709 -0.000015502 0.000026371 -0.000180635 0.000082808 0.000068688 0.000072687 -0.000068058 -0.000037790 -0.000025281 0.000001855 -0.000011306 0.000018005 -0.000021584 -0.000048456 -0.000000467 0.000055460 -0.000048522 -0.000015378 -0.000025191 -0.000054703 0.000104727 0.000075958 0.000052662 -0.000022343 -0.000034656 -0.000034900 -0.000023004 -0.000047559 -0.000019923 -0.000002778 0.000005939 0.000003924 -0.000006307 -0.000012478 -0.000019750 0.000014916 0.000014673 0.000030719 0.000031698 0.000004187 0.000000513 0.000010657 -0.000019096 -0.000007805 0.000001952 0.000012039 -0.000004642 -0.000003739 0.000010806 0.000009267 0.000010276 0.000000217 0.000006837 0.000000178 -0.000003285 0.000006883 0.000004244 -0.000003402 0.000005766 0.000004969 -0.000004889 0.000016093 -0.000010503 -0.000007315 0.000024502 -0.000013665 -0.000021333 0.000002534 -0.000006198 0.000004590 -0.000005755 0.000006647 0.000013517 0.000002472 -0.000007520 -0.000002071 -0.000024413 0.000001798 -0.000001103 0.000002455 0.000001916 0.000004663 -0.000005228 0.000000685 0.000005900 -0.000009204 -0.000000460 -0.000000404 188.13789999999995 AuxInfo=1/0/N:15,5,6,4,7,10,11,12,13,9,14,3,8,1,2/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.1/rA:31O1OCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s1s3s7;s3;s9;s9;s10;s11;s2s12s13;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s10;s11;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000254292 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C13H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 188.13789999999995 0 1 AuxInfo=1/0/N:15,5,6,4,7,10,11,12,13,9,14,3,8,1,2/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.1/rA:31O1OCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s1s3s7;s3;s9;s9;s10;s11;s2s12s13;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s10;s11;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23813.inp" -scrdir="/scratch/" chk=000254292-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 000254292 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 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000188 0.000054 0.079147 0.022684 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.170903e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 951.4640216780 182 424 182 55 55 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 31 31 31 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 0 188.13789999999995 AuxInfo=1/0/N:15,5,6,4,7,10,11,12,13,9,14,3,8,1,2/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.1/rA:31O1OCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s1s3s7;s3;s9;s9;s10;s11;s2s12s13;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s10;s11;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.398303 0.000000 2.476670 5.771125 0.000000 3.513022 6.517116 1.573553 0.000000 4.103976 8.026555 2.586314 1.544818 0.000000 3.513530 8.652830 3.032063 2.553522 1.545167 0.000000 2.439781 8.117681 2.582843 2.982854 2.557149 1.557302 0.000000 1.258383 6.634662 1.544690 2.514623 2.947720 2.534369 1.529640 0.000000 2.923830 4.253075 1.519662 2.569555 3.937183 4.465118 3.956836 2.594000 0.000000 4.090319 3.686368 2.548338 3.569527 4.858923 5.568119 4.989483 3.738883 1.419757 0.000000 3.028370 3.765248 2.566311 3.252401 4.691110 5.047681 4.629495 3.167219 1.415884 2.429729 0.000000 5.045597 2.385547 3.852130 4.761183 6.153363 6.870845 6.290815 4.936220 2.467105 1.407411 2.819499 0.000000 4.225184 2.500409 3.867614 4.529990 6.024752 6.456640 6.010561 4.518122 2.467130 2.818312 1.412459 2.452256 0.000000 5.101591 1.405852 4.369323 5.155529 6.651912 7.251990 6.725309 5.253977 2.850312 2.440821 2.444875 1.416194 1.416977 0.000000 6.931120 1.463807 6.647361 7.288410 8.818133 9.339900 8.855786 7.343075 5.152652 4.891625 4.300468 3.724256 2.888904 2.452006 0.000000 3.172575 6.191071 1.111523 2.161751 2.755797 3.317674 2.755308 2.137369 2.152362 2.603262 3.457771 4.009187 4.618527 4.835751 7.234858 0.000000 3.484291 6.439564 2.196838 1.108252 2.187738 2.837679 3.388365 2.785880 2.825186 4.027426 2.993327 5.029932 4.243277 5.118600 7.002730 3.079572 0.000000 4.437587 6.260827 2.187708 1.105799 2.196691 3.517718 3.988731 3.470958 2.749209 3.392343 3.510171 4.479436 4.573663 4.979088 7.116310 2.499611 1.777185 0.000000 5.028636 8.634414 3.543278 2.184409 1.106968 2.187733 3.518618 3.951009 4.746201 5.658000 5.357398 6.875436 6.632240 7.300569 9.359480 3.770697 2.510584 2.535612 0.000000 4.613520 8.309012 2.856065 2.179637 1.109707 2.180519 2.843003 3.366297 4.230139 4.881653 5.235877 6.235337 6.523077 6.949308 9.245069 2.569407 3.098488 2.508713 1.778993 0.000000 3.508587 8.697517 3.457304 2.842234 2.182734 1.108143 2.185703 2.825305 4.699082 5.958148 4.971968 7.154802 6.353452 7.324798 9.221415 4.025473 2.677685 3.852205 2.499278 3.094595 0.000000 4.434071 9.722658 4.027159 3.516430 2.195418 1.106254 2.190019 3.488838 5.504797 6.529433 6.147121 7.869052 7.556298 8.319180 10.437842 4.121141 3.855073 4.365203 2.545764 2.500543 1.779614 0.000000 2.549765 8.743924 3.517451 3.973183 3.523222 2.213764 1.103448 2.155883 4.745313 5.822425 5.231265 7.054984 6.574768 7.380721 9.383024 3.756129 4.193825 5.023391 4.370448 3.863774 2.506787 2.565339 0.000000 3.145068 8.398833 2.847352 3.393208 2.832773 2.182875 1.109234 2.162602 4.245482 5.013931 5.175263 6.374220 6.506896 7.020248 9.280697 2.562795 4.068868 4.222353 3.843816 2.668092 3.092135 2.489896 1.793976 0.000000 4.543651 4.548780 2.747653 3.754108 4.803838 5.591200 4.991048 3.979450 2.180397 1.097517 3.427639 2.163840 3.915784 3.430359 5.851445 2.335641 4.462429 3.495357 5.637321 4.576332 6.166994 6.437234 5.887619 4.777388 0.000000 2.662240 4.656891 2.782355 3.213403 4.509532 4.634089 4.328767 2.962133 2.176916 3.426868 1.094628 3.913827 2.164307 3.430394 4.946447 3.838311 2.654404 3.714146 5.102438 5.240807 4.343289 5.734076 4.793283 5.076203 4.339923 0.000000 6.010351 2.564711 4.736391 5.636951 6.963619 7.753295 7.145952 5.858346 3.464879 2.189187 3.913561 1.094219 3.435404 2.166500 4.024927 4.700806 6.001912 5.242814 7.678952 6.916375 8.118308 8.706571 7.931764 7.105380 2.512887 5.007768 0.000000 4.731180 2.790366 4.735145 5.265131 6.734525 7.063951 6.674242 5.198153 3.449139 3.912307 2.169922 3.450948 1.094177 2.192033 2.584833 5.582426 4.782606 5.366580 7.264216 7.345569 6.804977 8.169509 7.131645 7.285695 5.009790 2.477064 4.346475 0.000000 7.029693 2.134029 6.641133 7.052150 8.588862 9.165800 8.857532 7.381992 5.208607 5.127808 4.228296 4.099473 2.876749 2.779477 1.107845 7.324796 6.645707 6.839547 9.014274 9.100824 8.960736 10.267033 9.411597 9.363853 6.129758 4.745311 4.529394 2.380592 0.000000 6.525192 2.133553 6.642567 7.402637 8.891705 9.232360 8.638616 7.112333 5.197507 5.114067 4.220473 4.087846 2.872651 2.773157 1.107645 7.289595 7.065094 7.394762 9.493465 9.368905 9.060561 10.329926 9.047194 9.116639 6.113024 4.729390 4.516011 2.376234 1.808942 0.000000 7.971255 2.048230 7.645013 8.298809 9.832226 10.396750 9.892457 8.379120 6.134032 5.716978 5.367713 4.433536 3.962093 3.329821 1.100058 8.164520 8.050463 8.062000 10.368009 10.213329 10.304628 11.490252 10.428409 10.272130 6.596903 6.043430 4.493931 3.678665 1.804750 1.804787 0.000000 C13H16O2 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 0 188.13789999999995 AuxInfo=1/0/N:15,5,6,4,7,10,11,12,13,9,14,3,8,1,2/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.1/rA:31O1OCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s1s3s7;s3;s9;s9;s10;s11;s2s12s13;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s10;s11;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6291111 0.2682141 0.2568668 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= 7503 NPrTT= 38038 LenC2= 6815 LenP2D= 22806. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 6.56D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 180 180 180 180 180 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -654.277389943650 -654.304408451778 -0.027018508128 -654.467961461436 -0.163553009658 -653.862505733087 0.605455728349 -654.495499918818 -0.632994185731 -654.554934733280 -0.059434814462 -654.555293495975 -0.000358762695 -654.555406796224 -0.000113300249 -654.555418457929 -0.000011661705 -654.555505194019 -0.000086736090 -654.555504781470 0.000000412549 -654.555505498321 -0.000000716851 -654.555505528944 -0.000000030623 -654.555505570085 -0.000000041140 -654.555505571540 -0.000000001455 -654.555505571601 -0.000000000062 -654.555505571627 -0.000000000026 -654.555505571636 -0.000000000009 -654.555505572 18 6.512288061728e+02 -3.427738710878e+03 1.170490377455e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854155. IVT= 120472 IEndB= 120472 NGot= 939524096 MDV= 800734094 LenX= 800734094 LenY= 800700529 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= 16653 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141742825. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 7.28D-15 1.04D-09 XBig12= 2.99D+02 1.16D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 7.28D-15 1.04D-09 XBig12= 1.14D+02 2.23D+00. 93 vectors produced by pass 2 Test12= 7.28D-15 1.04D-09 XBig12= 4.32D-01 8.63D-02. 93 vectors produced by pass 3 Test12= 7.28D-15 1.04D-09 XBig12= 2.02D-04 1.44D-03. 54 vectors produced by pass 4 Test12= 7.28D-15 1.04D-09 XBig12= 1.89D-08 1.20D-05. 3 vectors produced by pass 5 Test12= 7.28D-15 1.04D-09 XBig12= 1.14D-12 7.83D-08. 2 vectors produced by pass 6 Test12= 7.28D-15 1.04D-09 XBig12= 6.33D-16 2.09D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 431 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 202.863 6.308 120.270 1.989 13.390 107.722 316.453 13.943 235.605 1.822 49.241 194.930 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1640.400S 2018-02-14T11:34:59.000+01:00 -18.78609 -18.75290 -9.98503 -9.95700 -9.94635 -9.91672 -9.90798 -9.90611 -9.90497 -9.90357 -9.90348 -9.90086 -9.89941 -9.89831 -9.89597 -0.96114 -0.94832 -0.77616 -0.75557 -0.70502 -0.67354 -0.66919 -0.65553 -0.62021 -0.56596 -0.54807 -0.53483 -0.51910 -0.48151 -0.46893 -0.43502 -0.42839 -0.40785 -0.40709 -0.40175 -0.39460 -0.39052 -0.37738 -0.37087 -0.36539 -0.36039 -0.34729 -0.33109 -0.32641 -0.31864 -0.31672 -0.30323 -0.29084 -0.28747 -0.28593 -0.27240 -0.26224 -0.22089 -0.19292 -0.18344 -0.06307 -0.03100 -0.01948 0.04874 0.08152 0.08940 0.09291 0.10005 0.10101 0.10388 0.11418 0.12257 0.12588 0.14388 0.14918 0.15697 0.16099 0.16717 0.17221 0.17245 0.17865 0.18221 0.18724 0.19695 0.20392 0.20632 0.20930 0.21878 0.22419 0.23553 0.24884 0.25655 0.25950 0.27558 0.28422 0.29134 0.29674 0.30247 0.30452 0.31539 0.32350 0.33286 0.34634 0.35501 0.35724 0.36212 0.37496 0.37883 0.39383 0.39868 0.40546 0.41299 0.42514 0.42897 0.43192 0.44304 0.44687 0.44886 0.47391 0.47785 0.48086 0.50004 0.50682 0.52776 0.53401 0.56862 0.58286 0.60802 0.61980 0.63392 0.65578 0.66390 0.67869 0.71890 0.72527 0.77662 0.78346 0.79083 0.80272 0.85025 0.85661 0.86827 0.90993 0.92955 0.94440 0.95424 0.96411 0.96912 0.99205 0.99781 1.03024 1.05191 1.05806 1.06923 1.08086 1.10320 1.10476 1.11103 1.12107 1.15720 1.16846 1.19629 1.19953 1.24255 1.29308 1.34144 1.37104 1.40265 1.44792 1.50153 1.67086 1.79529 22.31480 22.45814 22.51668 22.54574 22.55426 22.58522 22.61038 22.63638 22.65841 22.66661 22.71421 22.73383 22.79555 41.53819 41.56587 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 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 -0.186785 -0.267901 -0.341771 -0.436373 -0.404347 -0.395757 -0.512854 0.164142 0.552289 -0.445069 -0.371056 -0.355088 -0.378751 0.313835 -0.538607 0.224446 0.216011 0.229841 0.219639 0.193161 0.212269 0.215865 0.241434 0.216635 0.227260 0.239853 0.246864 0.236762 0.218624 0.222275 0.243155 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 O O C C C C C C C C C C C C C -0.186785 -0.267901 -0.117325 0.009479 0.008453 0.032377 -0.054785 0.164142 0.552289 -0.217809 -0.131203 -0.108224 -0.141989 0.313835 0.145447 0.00000 -5.92256476e-01 -6.29596321e-01 6.98296578e-01 2.02862796e+02 6.30832882e+00 1.20270182e+02 1.98949046e+00 1.33904379e+01 1.07721882e+02 -27.8059 -6.9145 -0.0006 -0.0002 -0.0001 7.4449 30.7557 46.6355 61.4434 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.1535 46.2422 61.4256 103.1201 109.7787 166.2981 184.2551 229.9444 242.9289 254.2370 291.5754 340.2472 392.4647 407.5950 412.8085 434.6636 472.4514 513.4903 542.9075 578.0682 629.3485 660.3724 729.6042 733.3576 759.9574 805.3404 817.2539 825.8776 834.7947 856.4781 888.9281 920.0218 941.0381 956.1046 964.5994 990.0757 1005.8626 1016.1299 1060.2044 1072.2972 1092.6830 1112.1407 1113.3835 1118.1523 1156.3193 1182.5553 1194.5666 1210.4783 1223.8236 1230.7069 1248.9011 1265.4582 1290.5214 1299.5023 1312.1285 1335.6373 1338.6929 1344.9975 1387.8044 1420.0250 1435.9444 1450.9360 1464.6966 1466.0141 1466.2885 1474.0054 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0.7720 0.7262 0.7232 1.0560 0.6839 1.0772 0.8694 0.7445 1.3972 4.8979 1.5051 1.1803 1.2732 0.8589 1.4207 0.9213 1.1609 1.3682 1.0606 1.0419 1.1752 1.5703 1.3348 2.9433 1.1761 1.2536 1.4328 1.3459 1.3351 1.5000 1.7769 1.7446 4.7659 3.4897 1.4268 1.3562 1.3719 1.3302 1.3755 1.3783 1.3982 3.3046 10.3478 10.3766 14.3614 5.5209 5.3627 5.5311 5.5716 5.5629 5.5794 5.9506 6.0262 6.0190 6.0630 6.1269 6.2343 6.3135 6.3295 6.4552 6.4745 0.2835 3.9271 2.4278 0.9713 3.8128 4.3416 2.8246 0.2994 0.5824 0.8444 0.1249 3.4329 1.7285 0.5229 0.1450 4.7255 0.4700 18.6115 27.6624 4.9498 1.9861 4.1604 1.4780 0.3396 8.1003 31.8523 10.1234 33.8187 5.0482 5.3589 5.2793 0.6550 2.7607 0.4520 4.8283 37.2761 10.4366 16.1805 10.2627 3.1636 1.0128 0.8023 23.7589 49.6444 0.5413 64.0275 18.6476 3.4078 10.1245 162.5069 0.8835 3.8911 21.1666 8.9996 0.4164 0.3962 2.3987 2.1992 7.8792 0.1027 9.4382 13.0781 9.3822 13.1684 16.2362 57.9966 5.5578 121.1444 8.5625 90.5764 86.0685 39.0196 39.8868 34.6503 12.3019 39.3195 32.2501 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