Gaussian 09 GINC-KIMIK2063 CBGUSER 000266066 EM64L-G09RevD.01 4-Mar-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 140.0951 0 1 AuxInfo=1/0/N:10,11,5,6,7,8,9,4,3,1,2/E:(1,2)(3,4,5)(6,7)(10,11)/CRV:6.3,7.3,10.1,11.1/rA:27O1O1CCCCCC3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s1s4;s2s4;s8;s9;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6586.inp" -scrdir="/scratch/" chk=000266066.chk nprocshared=4 mem=3GB #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 000266066 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 16 16 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 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 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 (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 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 10 10 10 11 11 11 8 9 4 5 6 7 8 9 12 13 14 15 16 17 18 19 20 21 10 11 22 23 24 25 26 27 1.2114 1.2111 1.5768 1.5364 1.5404 1.534 1.5293 1.521 1.1223 1.0947 1.0944 1.1005 1.0963 1.0969 1.0933 1.0948 1.0951 1.1008 1.4952 1.5021 1.0997 1.1042 1.0989 1.0975 1.101 1.0984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 6 3 3 3 8 8 9 3 3 3 13 13 14 3 3 3 16 16 17 3 3 3 19 19 20 1 1 4 2 2 4 8 8 8 22 22 23 9 9 9 25 25 26 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 10 10 10 11 11 11 11 11 11 5 6 7 6 7 7 8 9 12 9 12 12 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 4 10 10 4 11 11 22 23 24 23 24 24 25 26 27 26 27 27 108.7495 108.6877 110.3363 109.181 110.1779 109.6758 110.7786 111.0671 106.0775 112.9435 106.1597 109.4583 111.3255 112.1926 111.9055 107.4306 107.1287 106.5526 112.0295 110.683 112.1973 106.4584 108.2565 106.9168 112.1556 111.403 111.307 106.9653 107.6389 107.105 119.663 121.8534 118.4717 123.1382 121.4712 115.3904 111.2572 112.6527 111.544 107.926 106.8441 106.2984 112.128 111.141 111.6819 107.2914 107.2395 107.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 3 3 9 9 12 12 3 3 8 8 12 12 1 1 1 4 4 4 2 2 2 4 4 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 4 4 4 8 8 8 8 8 8 9 9 9 9 9 9 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 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 8 9 12 8 9 12 8 9 12 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 1 10 1 10 1 10 2 11 2 11 2 11 22 23 24 22 23 24 25 26 27 25 26 27 -67.4003 166.2317 47.3807 173.8431 47.4751 -71.3759 53.5498 -72.8183 168.3307 172.879 -66.6864 53.0276 -68.6747 51.76 171.4739 51.8317 172.2663 -68.0197 -68.2721 173.0787 53.7399 173.243 54.5937 -64.745 52.4295 -66.2197 174.4416 -68.5083 171.6244 52.155 51.5854 -68.2818 172.2487 171.7938 51.9265 -67.5429 77.783 -103.4462 -156.8988 21.872 -36.9464 141.8243 60.6663 -119.4847 -64.4958 115.3532 177.4643 -2.6868 -20.7971 -142.1441 98.4031 160.4605 39.1135 -80.3393 121.5775 1.4943 -118.0276 -58.2742 -178.3574 62.1207 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 162 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 27 27 27 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= 4851 NPrTT= 24150 LenC2= 4729 LenP2D= 16667. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 2.29D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00225 0.00243 0.00319 0.00405 0.00467 0.00648 0.00783 0.00876 0.02711 0.02862 0.04573 0.04851 0.05196 0.05279 0.05298 0.05368 0.05503 0.05588 0.05646 0.05839 0.06300 0.06643 0.06927 0.07080 0.07400 0.07612 0.13782 0.14944 0.15512 0.15704 0.15925 0.16000 0.16000 0.16000 0.16000 0.16000 0.16006 0.16020 0.16131 0.16164 0.16293 0.16381 0.16763 0.19235 0.20929 0.24250 0.25056 0.25391 0.27305 0.27458 0.28640 0.29182 0.29291 0.30277 0.31360 0.31587 0.32902 0.33024 0.33479 0.33565 0.33682 0.33746 0.33789 0.33837 0.33979 0.34067 0.34130 0.34231 0.34265 0.34320 0.34405 0.34542 0.35483 0.77365 0.99044 RFO step: Lambda=-5.72415678D-08. 1 2 0.00089552 0.00000054 0.00000036 0.00000006 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 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 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 2.38354 2.38689 3.03195 2.93248 2.93729 2.92933 2.93379 2.90194 2.09186 2.09039 2.09007 2.08402 2.08810 2.08941 2.09174 2.08914 2.09007 2.08543 2.87177 2.87710 2.08131 2.07972 2.09430 2.09177 2.08063 2.09222 1.89312 1.88853 1.96071 1.89707 1.91463 1.90862 1.94874 1.96285 1.83669 1.97447 1.83682 1.89342 1.90847 1.94329 1.95616 1.88584 1.89074 1.87723 1.95168 1.91248 1.94448 1.87818 1.89783 1.87649 1.94649 1.90860 1.94344 1.87413 1.89673 1.89240 2.06935 2.11375 2.09998 2.13859 2.11652 2.02807 1.90747 1.96112 1.90589 1.94478 1.89171 1.85067 1.92864 1.92807 1.91999 1.91598 1.86018 1.90977 -1.15001 2.89174 0.83371 3.07812 0.83668 -1.22135 0.96939 -1.27205 2.95310 3.13822 -1.06233 1.04134 -1.09536 0.98728 3.09095 0.99075 3.07338 -1.10614 -1.17190 3.03032 0.95595 3.05876 0.97779 -1.09657 0.96890 -1.11206 3.09676 -1.16906 3.04395 0.95299 0.93799 -1.13219 3.06003 3.01701 0.94683 -1.14414 1.48786 -1.66884 -2.56008 0.56640 -0.49577 2.63070 1.07214 -2.07294 -1.15574 1.98236 3.09635 -0.04874 -0.29991 -2.46816 1.76672 2.85719 0.68893 -1.35937 2.16602 0.04228 -2.06795 -0.97213 -3.09587 1.07709 -0.00002 -0.00001 0.00004 0.00003 0.00000 0.00000 0.00003 -0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00006 -0.00001 -0.00001 -0.00005 0.00000 0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00003 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00001 0.00000 0.00001 -0.00004 -0.00004 0.00002 0.00002 0.00000 -0.00001 -0.00004 -0.00003 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00004 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00003 -0.00006 0.00002 -0.00004 0.00001 0.00005 0.00005 0.00001 0.00001 -0.00001 -0.00004 -0.00002 0.00000 0.00002 0.00002 -0.00003 -0.00001 -0.00001 0.00003 0.00004 -0.00001 -0.00002 -0.00003 -0.00002 0.00003 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00003 0.00004 0.00003 -0.00005 -0.00003 -0.00002 0.00001 0.00000 0.00006 -0.00005 -0.00001 -0.00002 -0.00010 -0.00002 -0.00006 -0.00012 -0.00004 -0.00008 -0.00009 -0.00001 -0.00005 0.00014 0.00016 0.00015 0.00016 0.00019 0.00017 0.00014 0.00016 0.00014 -0.00007 -0.00005 -0.00006 -0.00012 -0.00010 -0.00011 -0.00009 -0.00007 -0.00009 -0.00017 -0.00020 -0.00020 -0.00014 -0.00016 -0.00016 -0.00016 -0.00018 -0.00018 -0.00023 -0.00014 -0.00031 -0.00022 -0.00027 -0.00018 0.00006 0.00023 0.00010 0.00026 0.00008 0.00025 -0.00004 -0.00002 -0.00004 -0.00013 -0.00012 -0.00014 -0.00016 -0.00010 -0.00012 -0.00032 -0.00027 -0.00029 0.00006 0.00009 0.00001 0.00005 0.00000 -0.00001 0.00020 0.00005 -0.00002 0.00003 0.00002 -0.00001 0.00001 0.00003 0.00002 0.00002 0.00002 0.00002 0.00004 0.00003 0.00003 -0.00001 -0.00002 -0.00002 0.00000 0.00006 0.00019 -0.00008 0.00006 -0.00007 0.00001 -0.00011 0.00012 0.00008 0.00010 -0.00021 0.00004 -0.00013 -0.00005 -0.00005 0.00005 -0.00002 0.00005 0.00002 0.00000 0.00002 -0.00010 0.00005 0.00002 0.00002 -0.00002 -0.00009 0.00000 -0.00001 0.00007 0.00005 0.00003 0.00006 -0.00008 -0.00001 0.00007 -0.00006 0.00001 -0.00012 -0.00009 0.00007 0.00010 0.00004 0.00014 0.00001 -0.00029 0.00021 0.00001 -0.00008 -0.00024 -0.00013 -0.00008 -0.00022 -0.00011 -0.00006 -0.00006 0.00005 0.00010 0.00012 0.00002 0.00005 0.00009 -0.00001 0.00002 -0.00008 -0.00017 -0.00015 -0.00003 -0.00010 -0.00008 -0.00018 -0.00024 -0.00022 -0.00009 -0.00015 -0.00013 -0.00055 -0.00047 -0.00048 -0.00027 -0.00019 -0.00019 -0.00041 -0.00033 -0.00034 -0.00048 -0.00034 -0.00044 -0.00030 -0.00068 -0.00054 -0.00165 -0.00150 -0.00171 -0.00156 -0.00155 -0.00141 0.00050 0.00049 0.00057 0.00036 0.00035 0.00043 0.00223 0.00187 0.00215 0.00209 0.00172 0.00201 0.00002 0.00005 0.00003 0.00006 0.00000 -0.00002 0.00016 0.00002 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00005 0.00023 -0.00008 0.00004 -0.00007 0.00000 -0.00013 0.00015 0.00003 0.00012 -0.00025 0.00005 -0.00008 0.00000 -0.00004 0.00006 -0.00003 0.00001 0.00000 0.00000 0.00004 -0.00008 0.00002 0.00002 0.00001 0.00000 -0.00005 -0.00001 -0.00002 0.00004 0.00003 0.00006 0.00004 -0.00010 -0.00003 0.00008 -0.00005 0.00004 -0.00008 -0.00006 0.00002 0.00007 0.00002 0.00016 0.00001 -0.00023 0.00016 0.00000 -0.00010 -0.00034 -0.00015 -0.00014 -0.00034 -0.00015 -0.00014 -0.00015 0.00004 0.00004 0.00025 0.00019 0.00020 0.00025 0.00018 0.00019 0.00005 -0.00001 0.00000 -0.00010 -0.00015 -0.00014 -0.00029 -0.00034 -0.00033 -0.00018 -0.00023 -0.00021 -0.00073 -0.00067 -0.00068 -0.00041 -0.00035 -0.00036 -0.00057 -0.00051 -0.00052 -0.00071 -0.00047 -0.00075 -0.00052 -0.00095 -0.00071 -0.00159 -0.00128 -0.00161 -0.00130 -0.00148 -0.00116 0.00046 0.00047 0.00053 0.00022 0.00023 0.00030 0.00208 0.00176 0.00203 0.00177 0.00145 0.00172 2.38356 2.38695 3.03198 2.93254 2.93729 2.92931 2.93395 2.90196 2.09186 2.09041 2.09007 2.08400 2.08810 2.08943 2.09175 2.08914 2.09007 2.08544 2.87179 2.87712 2.08132 2.07971 2.09427 2.09174 2.08063 2.09227 1.89335 1.88845 1.96075 1.89700 1.91464 1.90849 1.94889 1.96288 1.83681 1.97422 1.83687 1.89334 1.90847 1.94325 1.95622 1.88581 1.89075 1.87723 1.95168 1.91252 1.94440 1.87820 1.89784 1.87650 1.94650 1.90855 1.94343 1.87410 1.89677 1.89244 2.06941 2.11380 2.09988 2.13856 2.11660 2.02802 1.90751 1.96104 1.90583 1.94480 1.89179 1.85068 1.92879 1.92808 1.91976 1.91614 1.86018 1.90967 -1.15035 2.89159 0.83357 3.07778 0.83653 -1.22149 0.96923 -1.27201 2.95315 3.13848 -1.06214 1.04154 -1.09511 0.98746 3.09114 0.99080 3.07337 -1.10614 -1.17200 3.03016 0.95582 3.05847 0.97745 -1.09690 0.96873 -1.11229 3.09655 -1.16978 3.04328 0.95231 0.93758 -1.13254 3.05968 3.01643 0.94632 -1.14465 1.48716 -1.66932 -2.56083 0.56588 -0.49672 2.62999 1.07055 -2.07422 -1.15735 1.98106 3.09487 -0.04990 -0.29944 -2.46770 1.76726 2.85741 0.68916 -1.35907 2.16809 0.04404 -2.06592 -0.97036 -3.09442 1.07881 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000013 0.003573 0.000896 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.440239e-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 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 10 10 10 11 11 11 8 9 4 5 6 7 8 9 12 13 14 15 16 17 18 19 20 21 10 11 22 23 24 25 26 27 1.2613 1.2631 1.6044 1.5518 1.5543 1.5501 1.5525 1.5356 1.107 1.1062 1.106 1.1028 1.105 1.1057 1.1069 1.1055 1.106 1.1036 1.5197 1.5225 1.1014 1.1005 1.1083 1.1069 1.101 1.1072 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 6 3 3 3 8 8 9 3 3 3 13 13 14 3 3 3 16 16 17 3 3 3 19 19 20 1 1 4 2 2 4 8 8 8 22 22 23 9 9 9 25 25 26 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 10 10 10 11 11 11 11 11 11 5 6 7 6 7 7 8 9 12 9 12 12 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 4 10 10 4 11 11 22 23 24 23 24 24 25 26 27 26 27 27 108.4676 108.2046 112.3406 108.6943 109.7004 109.3558 111.6547 112.4633 105.2344 113.129 105.2419 108.4849 109.3472 111.3424 112.0798 108.0509 108.3316 107.5576 111.8228 109.5772 111.4106 107.6117 108.7375 107.5152 111.5259 109.3546 111.3509 107.3796 108.6746 108.4268 118.5653 121.109 120.3199 122.5323 121.2675 116.1998 109.2902 112.3641 109.1994 111.4279 108.3872 106.0353 110.5027 110.4703 110.0072 109.7777 106.5802 109.4217 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 3 3 9 9 12 12 3 3 8 8 12 12 1 1 1 4 4 4 2 2 2 4 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 4 4 4 8 8 8 8 8 8 9 9 9 9 9 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 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 8 9 12 8 9 12 8 9 12 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 1 10 1 10 1 10 2 11 2 11 2 11 22 23 24 22 23 24 25 26 27 25 26 -65.8907 165.6845 47.768 176.363 47.9381 -69.9783 55.5417 -72.8831 169.2004 179.807 -60.8668 59.6645 -62.7594 56.5669 177.0981 56.7656 176.0919 -63.3769 -67.1451 173.6243 54.7722 175.254 56.0233 -62.8288 55.5141 -63.7166 177.4313 -66.9819 174.4057 54.6023 53.7428 -64.8696 175.327 172.8617 54.2493 -65.5541 85.2483 -95.6177 -146.6818 32.4522 -28.4058 150.7283 61.4293 -118.7709 -66.2191 113.5807 177.4078 -2.7924 -17.1833 -141.4154 101.2257 163.705 39.4729 -77.886 124.1035 2.4222 -118.485 -55.699 -177.3803 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 140.0951 AuxInfo=1/0/N:10,11,5,6,7,8,9,4,3,1,2/E:(1,2)(3,4,5)(6,7)(10,11)/CRV:6.3,7.3,10.1,11.1/rA:27O1O1CCCCCC3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s1s4;s2s4;s8;s9;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.280624 0.000000 3.138570 3.048463 0.000000 2.374795 2.407138 1.576767 0.000000 3.038291 4.516916 1.536413 2.530639 0.000000 4.543753 3.327182 1.540357 2.532845 2.507666 0.000000 3.648561 3.058922 1.534023 2.553552 2.517886 2.513388 0.000000 1.211370 3.083159 2.556497 1.529260 3.064421 3.892145 2.950387 0.000000 3.631762 1.211145 2.554162 1.520986 3.872069 2.862325 3.151977 2.542731 0.000000 2.369591 2.888880 3.556711 2.598950 4.341350 4.797287 3.388461 1.495239 2.882649 0.000000 4.522130 2.371269 3.665399 2.555219 4.790686 3.563072 4.549477 3.617433 1.502141 4.044430 0.000000 2.532866 3.290976 2.173918 1.122310 2.612678 2.820775 3.482819 2.133908 2.170315 3.412101 2.557089 0.000000 3.962639 5.206485 2.186824 3.500132 1.094687 2.834421 2.714399 4.003171 4.717562 5.147578 5.691132 3.670575 0.000000 3.413855 5.000885 2.197400 2.844920 1.094415 2.711054 3.483798 3.563313 4.149500 4.976560 4.746677 2.474895 1.764605 0.000000 2.297184 4.837140 2.198467 2.731159 1.100494 3.480621 2.854192 2.675879 4.209950 3.952585 5.196760 2.835555 1.766080 1.759285 0.000000 5.087590 2.758918 2.200275 2.859278 3.478626 1.096251 2.724031 4.222064 2.598833 4.833471 3.277314 3.339977 3.800469 3.765775 4.355647 0.000000 5.257950 4.252493 2.183870 3.499491 2.711205 1.096858 2.813987 4.723872 3.923746 5.631736 4.640922 3.766194 2.597151 2.946249 3.769223 1.756761 0.000000 4.742080 3.813436 2.200131 2.740800 2.814217 1.093329 3.481721 4.204984 3.066424 5.266726 3.315587 2.590979 3.285334 2.575157 3.784161 1.774285 1.759652 0.000000 3.193459 3.605323 2.195102 2.887891 2.724978 3.481637 1.094782 2.693449 3.695399 2.998846 5.141285 3.807995 2.933910 3.779257 2.626176 3.779758 3.774809 4.353554 0.000000 4.582697 3.908454 2.185994 3.516628 2.846136 2.707968 1.095105 4.003540 4.067442 4.451491 5.385595 4.331995 2.607860 3.804616 3.337223 2.936733 2.566322 3.755354 1.759961 0.000000 4.128462 2.301794 2.189099 2.745431 3.483323 2.834525 1.100792 3.175894 2.786475 3.203045 4.224452 3.804450 3.771127 4.349835 3.815196 2.605412 3.288409 3.805942 1.772184 1.766386 0.000000 2.560233 3.918311 4.281861 3.512054 4.823081 5.650455 3.922481 2.153483 3.970581 1.099732 5.127905 4.259339 5.539310 5.528806 4.224380 5.762586 6.388540 6.168398 3.245593 4.901885 3.852605 0.000000 3.210234 2.300162 3.428717 2.782078 4.479241 4.514934 2.903431 2.174134 2.725877 1.104225 4.064240 3.801236 5.147793 5.230209 4.285254 4.359985 5.288226 5.152111 2.661070 3.901081 2.424684 1.782203 0.000000 2.975335 2.989142 4.292666 3.048945 5.151112 5.361298 4.301331 2.156398 2.951987 1.098894 3.789519 3.688771 6.042071 5.640079 4.811285 5.288984 6.299906 5.692152 4.047547 5.380313 3.972814 1.765599 1.762939 0.000000 4.301263 3.113247 4.206360 2.836506 5.111428 4.348083 5.168971 3.572635 2.168657 4.032789 1.097549 2.576487 6.113021 4.969700 5.340258 4.241601 5.434645 3.997269 5.590865 6.091355 4.940134 5.042173 4.323239 3.594966 0.000000 5.461533 2.531683 4.514514 3.503303 5.765511 4.262668 5.190409 4.468260 2.159070 4.602422 1.100995 3.643954 6.607097 5.778686 6.197950 3.722573 5.290896 4.090378 5.824886 5.980858 4.662069 5.686261 4.463664 4.206579 1.770636 0.000000 4.945258 3.090694 3.647348 2.858728 4.630851 3.177925 4.754213 4.172245 2.163770 4.862169 1.098350 2.586977 5.464322 4.397147 5.210160 3.002201 4.182652 2.648453 5.471143 5.446704 4.581213 5.930612 4.874537 4.746625 1.767915 1.768954 0.000000 1.1743573 1.1108010 0.8012870 -9.91620 -9.90166 -9.89054 -9.88575 -9.87596 -9.87492 -0.99307 -0.98641 -0.76769 -0.70443 -0.68436 -0.64303 -0.62480 -0.61880 -0.51325 -0.50781 -0.46215 -0.44221 -0.43219 -0.42521 -0.40171 -0.39086 -0.38558 -0.37908 -0.37888 -0.36542 -0.35061 -0.34257 -0.33514 -0.33063 -0.32662 -0.31858 -0.31649 -0.29416 -0.29135 -0.28501 -0.21377 -0.19926 -0.07136 -0.05753 0.06721 0.09492 0.10006 0.10557 0.10808 0.11869 0.12413 0.12572 0.13229 0.14799 0.15182 0.15764 0.15953 0.16999 0.17278 0.17807 0.18869 0.19819 0.19952 0.21052 0.21304 0.23037 0.24164 0.24907 0.25671 0.26681 0.27902 0.28355 0.29206 0.30485 0.30575 0.32598 0.34332 0.34942 0.35778 0.37559 0.39300 0.39693 0.42266 0.42776 0.43285 0.44679 0.47270 0.49201 0.49697 0.51348 0.52626 0.53545 0.55438 0.57464 0.59109 0.62567 0.65374 0.67904 0.73742 0.77785 0.80605 0.82295 0.85617 0.87582 0.89655 0.91582 0.93597 0.95799 0.98705 1.00834 1.02368 1.05331 1.07001 1.07091 1.09779 1.12073 1.13543 1.15082 1.15496 1.17051 1.19660 1.20724 1.24318 1.26946 1.32045 1.34257 1.35591 1.40338 1.70083 1.74076 22.39480 22.50819 22.54940 22.62075 22.63989 22.65543 22.66476 22.67682 22.68742 41.55052 41.56608 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 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 -18.76499 -18.76064 -9.99599 -9.99492 -9.92997 -9.91620 -9.90166 -9.89054 -9.88575 -9.87596 -9.87492 -0.99307 -0.98641 -0.76769 -0.70443 -0.68436 -0.64303 -0.62480 -0.61880 -0.51325 -0.50781 -0.46215 -0.44221 -0.43219 -0.42521 -0.40171 -0.39086 -0.38558 -0.37908 -0.37888 -0.36542 -0.35061 -0.34257 -0.33514 -0.33063 -0.32662 -0.31858 -0.31649 -0.29416 -0.29135 -0.28501 -0.21377 -0.19926 -0.07136 -0.05753 0.06721 0.09492 0.10006 0.10557 0.10808 0.11869 0.12413 0.12572 0.13229 0.14799 0.15182 0.15764 0.15953 0.16999 0.17278 0.17807 0.18869 0.19819 0.19952 0.21052 0.21304 0.23037 0.24164 0.24907 0.25671 0.26681 0.27902 0.28355 0.29206 0.30485 0.30575 0.32598 0.34332 0.34942 0.35778 0.37559 0.39300 0.39693 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0.00544 0.26245 -0.61418 0.09648 0.03480 -1.20609 0.11343 0.01837 0.57344 0.47833 -0.00400 0.25521 -0.22208 0.31362 -0.06486 -0.05839 0.03491 0.03501 -0.11991 -0.03962 -0.05860 0.02998 0.03643 -0.01950 0.02448 -0.01235 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 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 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 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|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 1.13246 0.85919 0.97534 0.83751 1.16237 1.16149 1.08057 0.36589 0.25163 0.33556 1.13244 0.85920 0.97116 0.85209 1.06787 1.20226 1.14020 0.34571 0.38417 0.23541 1.17441 0.81402 0.73111 0.46697 0.82102 0.87260 0.86248 0.00194 -0.02788 -0.04195 1.17427 0.81392 0.72261 0.64917 0.87493 0.87045 0.91150 0.06915 0.01164 0.17158 1.17421 0.81422 0.72391 0.70440 0.89543 0.91458 0.91646 0.19250 0.20811 0.21301 1.17423 0.81421 0.72466 0.71198 0.92128 0.87924 0.92279 0.23011 0.14987 0.23581 1.17420 0.81424 0.72174 0.71730 0.93693 0.92996 0.86467 0.24406 0.23219 0.13410 1.17461 0.81377 0.79719 0.32758 0.82906 0.88191 0.76103 0.09826 0.06286 0.10200 1.17459 0.81376 0.79364 0.35029 0.75294 0.84260 0.88371 0.10256 0.07698 0.00138 1.17415 0.81424 0.72577 0.71023 0.89072 0.95702 0.91370 0.16650 0.24996 0.20377 1.17418 0.81421 0.72851 0.71265 0.92870 0.91864 0.90561 0.23717 0.21450 0.19176 0.50565 0.25644 0.51464 0.26889 0.51592 0.27282 0.50965 0.21910 0.51537 0.24558 0.51356 0.25826 0.51695 0.26946 0.51676 0.25906 0.51467 0.26846 0.50860 0.22528 0.50739 0.24136 0.50219 0.21365 0.50475 0.25137 0.50747 0.24692 0.50679 0.23693 0.50696 0.23957 0.3193 -1.7352 -1.0058 2.0309 -65.4430 -77.1976 -66.7196 -3.0801 2.9770 8.1538 4.3438 -7.4109 3.0671 -3.0801 2.9770 8.1538 -28.1482 -49.4662 66.4540 -8.7000 -2.0198 20.2090 -10.5277 -15.4110 33.2896 -5.0270 -949.1828 -949.6250 -500.0498 -20.8905 -11.1144 -5.5584 14.9846 -29.8138 -27.7829 -305.6512 -238.0466 -241.5851 -6.5446 -8.1129 -3.9542 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 0 140.0951 AuxInfo=1/0/N:10,11,5,6,7,8,9,4,3,1,2/E:(1,2)(3,4,5)(6,7)(10,11)/CRV:6.3,7.3,10.1,11.1/rA:27O1O1CCCCCC3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s1s4;s2s4;s8;s9;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.385337 0.000000 3.275183 3.133599 0.000000 2.423593 2.457596 1.604439 0.000000 3.161368 4.609589 1.551800 2.561184 0.000000 4.647781 3.431401 1.554349 2.558992 2.523943 0.000000 3.893850 3.178213 1.550133 2.620665 2.536295 2.532993 0.000000 1.261314 3.150439 2.612048 1.552495 3.104252 3.950433 3.074159 0.000000 3.667026 1.263090 2.610601 1.535640 3.927516 2.924337 3.256170 2.577085 0.000000 2.425077 3.015119 3.578501 2.664903 4.326936 4.867939 3.426488 1.519673 3.021894 0.000000 4.511971 2.430978 3.737865 2.596279 4.859558 3.631867 4.663382 3.661163 1.522497 4.235576 0.000000 2.504481 3.324688 2.175542 1.106965 2.625091 2.812438 3.518227 2.130542 2.159047 3.481594 2.578922 0.000000 4.171690 5.297988 2.183830 3.531272 1.106188 2.773026 2.739926 4.096902 4.762640 5.175333 5.726765 3.664143 0.000000 3.376474 5.057061 2.209215 2.813342 1.106018 2.751826 3.510825 3.510783 4.150589 4.917218 4.757106 2.417491 1.790289 0.000000 2.511018 4.938326 2.216048 2.812983 1.102816 3.505931 2.834107 2.756729 4.302111 3.925394 5.325059 2.937969 1.790872 1.781959 0.000000 5.190886 2.849625 2.216731 2.871174 3.504587 1.104974 2.763538 4.280624 2.642530 4.926349 3.319082 3.313643 3.767165 3.800807 4.387434 0.000000 5.381403 4.357276 2.188657 3.528449 2.720570 1.105667 2.796720 4.782276 3.991590 5.673640 4.720711 3.767993 2.507350 3.021684 3.761733 1.784033 0.000000 4.776210 3.931470 2.213003 2.760964 2.805383 1.106904 3.510541 4.239397 3.130901 5.351400 3.391177 2.573553 3.185818 2.576001 3.810980 1.797776 1.784489 0.000000 3.466289 3.689440 2.209682 2.940902 2.749508 3.508096 1.105525 2.804902 3.775515 2.967713 5.239526 3.842057 3.015159 3.798014 2.597109 3.820160 3.774324 4.382320 0.000000 4.807216 4.075525 2.182333 3.571701 2.807325 2.713889 1.106015 4.114963 4.189652 4.497992 5.508201 4.339441 2.554411 3.797569 3.241954 3.001532 2.519334 3.756684 1.782110 0.000000 4.399423 2.449999 2.205989 2.838023 3.508542 2.836540 1.103559 3.346381 2.924040 3.333555 4.365980 3.863014 3.781395 4.378114 3.825961 2.619236 3.243610 3.836851 1.794800 1.792409 0.000000 2.555206 4.094191 4.322677 3.558832 4.792061 5.735913 4.044110 2.151348 4.104890 1.101382 5.279917 4.271368 5.587223 5.420273 4.158282 5.892434 6.453837 6.232733 3.317219 5.031598 4.089379 0.000000 3.260213 2.556313 3.404180 2.852412 4.391071 4.581033 2.850596 2.189363 2.962611 1.100541 4.361112 3.869450 5.081185 5.134842 4.144177 4.484398 5.301543 5.251541 2.478809 3.873334 2.513332 1.819307 0.000000 3.021924 2.938739 4.275398 3.069239 5.148549 5.375525 4.272184 2.155306 2.979700 1.108254 3.918531 3.763083 6.063106 5.600020 4.837724 5.290161 6.292549 5.744707 3.976204 5.367165 3.992006 1.792016 1.764438 0.000000 4.198908 3.174747 4.236873 2.839376 5.124056 4.375772 5.257363 3.570083 2.173430 4.220672 1.106916 2.557627 6.102752 4.900834 5.429184 4.258532 5.472010 4.017893 5.664366 6.176778 5.078166 5.158232 4.611372 3.781268 0.000000 5.444164 2.563976 4.585455 3.533705 5.835650 4.346443 5.300938 4.498566 2.168577 4.784479 1.101021 3.660587 6.646253 5.799698 6.314469 3.785174 5.389037 4.191931 5.913051 6.119279 4.798819 5.847682 4.783270 4.302936 1.806179 0.000000 4.921610 3.139573 3.685527 2.876619 4.671029 3.206340 4.821035 4.199660 2.167310 5.019406 1.107156 2.594028 5.447048 4.398950 5.314715 2.996294 4.227034 2.693811 5.530848 5.510965 4.662137 6.046958 5.111730 4.861434 1.774960 1.802422 0.000000 1.1118783 1.0672178 0.7781239 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= 142 142 142 142 142 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 4851 NPrTT= 24150 LenC2= 4716 LenP2D= 16542. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 2.45D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 142 142 142 142 142 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -501.972997965425 -502.097318690848 -0.124320725423 -502.222939396466 -0.125620705618 -501.459390783401 0.763548613065 -502.245589241411 -0.786198458011 -502.325064066979 -0.079474825568 -502.325555943415 -0.000491876435 -502.325618740721 -0.000062797306 -502.325623450871 -0.000004710151 -502.325912275259 -0.000288824388 -502.325912284804 -0.000000009545 -502.325912528289 -0.000000243485 -502.325912675804 -0.000000147515 -502.325912681007 -0.000000005203 -502.325912681214 -0.000000000207 -502.325912681225 -0.000000000012 -502.325912681227 -0.000000000002 -502.325912681 17 5.005151948256e+02 -2.530018959112e+03 8.477525059465e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089613. IVT= 80800 IEndB= 80800 NGot= 402653184 MDV= 351025604 LenX= 351025604 LenY= 351004999 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.25606994e-01 -6.82696018e-01 -3.95693185e-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 8 8 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 0.024880823 0.064115696 -0.031767233 -0.026934563 -0.022140816 0.069130627 0.004792542 0.000012073 0.001286776 0.004893742 -0.003365707 -0.014932963 0.000143695 0.008859612 -0.000294563 0.001508044 -0.003206945 0.003382201 -0.003403268 -0.003318984 0.007985083 -0.023049152 -0.049321540 0.022282727 0.022389141 0.016190331 -0.062788084 -0.010039087 0.002912910 0.022645429 -0.008450695 -0.013861279 -0.008083869 -0.002600507 -0.001070210 0.008493161 0.005505005 -0.002759640 0.005390681 0.001182070 -0.003108605 -0.007575615 -0.000824454 0.001204634 0.000509389 -0.004102877 -0.003856763 0.002312862 0.005478302 0.001498064 0.002719099 0.000335290 -0.000517409 -0.008890690 -0.001204298 0.007476468 0.000466004 0.007431413 -0.001284461 0.001458102 -0.000863629 -0.001435039 0.000205789 0.001561112 0.004065289 -0.002884316 -0.000257289 -0.000130259 -0.003172298 -0.003223628 -0.003119964 -0.004610669 0.000003104 0.005788870 -0.003890723 -0.000987603 -0.000530936 0.003003581 0.005836766 0.000904610 -0.002380487 0.069130627 0.016478360 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -502.338256913115 -502.338265847438 -0.000008934323 -502.338265706118 0.000000141321 -502.338265882451 -0.000000176334 -502.338265888306 -0.000000005855 -502.338265889048 -0.000000000741 -502.338265889069 -0.000000000022 -502.338265889066 0.000000000003 -502.338265889081 -0.000000000014 -502.338265889 9 4.997793073171e+02 -2.504279478492e+03 8.353622129659e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089613. IVT= 80800 IEndB= 80800 NGot= 402653184 MDV= 351025604 LenX= 351025604 LenY= 351004999 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= 10153 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 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 -18.765732 -18.762730 -10.001504 -10.000738 -9.936679 -9.924392 -9.908837 -9.897712 -9.891872 -9.883027 -9.882988 -0.962517 -0.957579 -0.761578 -0.702382 -0.681453 -0.642643 -0.622909 -0.617684 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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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 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 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 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|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 1.13255 0.85912 0.97815 0.86460 1.12795 1.14651 1.08863 0.38059 0.28371 0.33818 1.13254 0.85913 0.97446 0.87625 1.05715 1.19474 1.11532 0.35527 0.39734 0.26110 1.17447 0.81402 0.72994 0.49171 0.80767 0.86551 0.85412 0.02639 -0.02132 -0.02248 1.17432 0.81393 0.72217 0.66795 0.86261 0.85569 0.91800 0.06075 0.00764 0.14452 1.17426 0.81424 0.72407 0.70581 0.88734 0.90614 0.91239 0.18713 0.19732 0.20835 1.17426 0.81424 0.72356 0.71764 0.91379 0.87365 0.91558 0.22230 0.14987 0.22785 1.17424 0.81426 0.72179 0.71846 0.92970 0.92546 0.85599 0.23275 0.23155 0.13332 1.17473 0.81380 0.79749 0.37303 0.78757 0.85740 0.77166 0.11048 0.06314 0.09316 1.17470 0.81381 0.79300 0.39319 0.73688 0.82431 0.86603 0.11976 0.09144 -0.00163 1.17419 0.81426 0.72682 0.71338 0.88689 0.95244 0.90326 0.17097 0.23462 0.19126 1.17421 0.81424 0.72774 0.72077 0.92702 0.91523 0.89236 0.23249 0.20943 0.18412 0.51102 0.25550 0.51016 0.28103 0.51110 0.27990 0.51005 0.23473 0.51140 0.25176 0.51004 0.26898 0.51143 0.28155 0.51252 0.27012 0.51025 0.28144 0.50745 0.23211 0.50590 0.24559 0.50456 0.21511 0.50108 0.25717 0.50366 0.25348 0.50581 0.23648 0.50341 0.24736 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 O O 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 -0.199988 -0.223296 0.279963 -0.227582 -0.717043 -0.732758 -0.737529 0.157534 0.188506 -0.768070 -0.797607 0.233479 0.208817 0.209000 0.255227 0.236844 0.220979 0.207017 0.217367 0.208310 0.260446 0.248505 0.280338 0.241743 0.242859 0.257703 0.249237 0.00000 2.78826260e-01 -6.63514999e-01 -2.92690928e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7087 -1.6865 -0.7439 1.9748 -65.7521 -77.2117 -67.5805 -2.9183 2.8282 9.5568 4.4293 -7.0302 2.6009 -2.9183 2.8282 9.5568 -22.0225 -45.6916 70.8862 -6.2990 -1.1927 21.4570 -8.5249 -18.4606 36.8886 -6.6133 -962.8751 -970.9763 -542.7055 -17.6255 -19.8071 1.0747 24.0452 -40.7822 -21.0444 -315.2969 -248.2722 -261.1658 -4.7432 -12.9580 0.3387 0 -502.3382659 2.478E-9 1.638E-5 3.2930982,-5.2267988,1.9337006,-2.1697148,2.1027089,7.1052308 C01 [X(C9H16O2)] 0.2788263 -0.663515 -0.2926909 @ 0.000008848 -0.000002634 0.000025482 0.000030600 -0.000002366 0.000001422 -0.000030640 0.000000207 -0.000018208 0.000024077 -0.000029403 0.000015570 0.000032356 0.000013648 0.000021219 -0.000002299 -0.000011605 0.000016243 -0.000002208 -0.000010241 0.000005417 -0.000046310 0.000020400 -0.000037592 -0.000042919 0.000030437 0.000012231 -0.000008820 -0.000000769 0.000008190 -0.000033021 0.000028263 -0.000037290 -0.000001531 -0.000000907 -0.000016465 0.000006378 -0.000002097 -0.000004639 0.000003216 -0.000005525 0.000019870 0.000021846 -0.000018579 0.000005292 0.000002301 0.000005029 -0.000007032 -0.000005940 -0.000012223 -0.000004289 -0.000004788 0.000002508 0.000007448 0.000017183 -0.000020085 0.000007230 -0.000010170 -0.000008929 0.000003148 -0.000003901 -0.000002336 -0.000007903 0.000002291 -0.000004070 0.000005769 -0.000000656 0.000009061 -0.000008558 0.000018085 0.000009954 -0.000002901 0.000020478 0.000002906 -0.000002502 0.000004994 0.000014395 -0.000012414 0.000000552 -0.000005040 0.000005262 140.0951 AuxInfo=1/0/N:10,11,5,6,7,8,9,4,3,1,2/E:(1,2)(3,4,5)(6,7)(10,11)/CRV:6.3,7.3,10.1,11.1/rA:27O1O1CCCCCC3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s1s4;s2s4;s8;s9;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000266066 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C9H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 140.0951 0 1 AuxInfo=1/0/N:10,11,5,6,7,8,9,4,3,1,2/E:(1,2)(3,4,5)(6,7)(10,11)/CRV:6.3,7.3,10.1,11.1/rA:27O1O1CCCCCC3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s1s4;s2s4;s8;s9;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22369.inp" -scrdir="/scratch/" chk=000266066-Freq.chk nprocshared=4 mem=3GB #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 000266066 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 16 16 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 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 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 (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| 0.000306 0.000068 0.058068 0.019812 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.086478e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 666.7996679083 142 328 142 43 43 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 27 27 27 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 0 140.0951 AuxInfo=1/0/N:10,11,5,6,7,8,9,4,3,1,2/E:(1,2)(3,4,5)(6,7)(10,11)/CRV:6.3,7.3,10.1,11.1/rA:27O1O1CCCCCC3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s1s4;s2s4;s8;s9;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.385337 0.000000 3.275183 3.133599 0.000000 2.423593 2.457596 1.604439 0.000000 3.161369 4.609589 1.551799 2.561184 0.000000 4.647782 3.431401 1.554349 2.558992 2.523943 0.000000 3.893850 3.178212 1.550134 2.620665 2.536296 2.532994 0.000000 1.261313 3.150440 2.612048 1.552495 3.104252 3.950433 3.074159 0.000000 3.667026 1.263090 2.610602 1.535641 3.927517 2.924337 3.256170 2.577086 0.000000 2.425077 3.015119 3.578501 2.664903 4.326936 4.867939 3.426488 1.519673 3.021894 0.000000 4.511971 2.430978 3.737865 2.596279 4.859558 3.631867 4.663382 3.661164 1.522496 4.235576 0.000000 2.504481 3.324688 2.175542 1.106965 2.625091 2.812438 3.518228 2.130542 2.159047 3.481594 2.578922 0.000000 4.171691 5.297988 2.183830 3.531272 1.106188 2.773026 2.739927 4.096902 4.762640 5.175334 5.726765 3.664144 0.000000 3.376475 5.057062 2.209214 2.813342 1.106017 2.751826 3.510825 3.510784 4.150589 4.917219 4.757106 2.417491 1.790289 0.000000 2.511018 4.938326 2.216047 2.812983 1.102816 3.505931 2.834107 2.756728 4.302111 3.925394 5.325059 2.937969 1.790872 1.781959 0.000000 5.190886 2.849625 2.216732 2.871174 3.504587 1.104974 2.763539 4.280624 2.642530 4.926349 3.319081 3.313643 3.767165 3.800807 4.387434 0.000000 5.381404 4.357277 2.188658 3.528449 2.720570 1.105667 2.796721 4.782276 3.991591 5.673641 4.720711 3.767994 2.507350 3.021684 3.761734 1.784034 0.000000 4.776210 3.931471 2.213003 2.760963 2.805383 1.106904 3.510541 4.239397 3.130901 5.351400 3.391178 2.573553 3.185818 2.576000 3.810980 1.797777 1.784489 0.000000 3.466289 3.689440 2.209682 2.940902 2.749509 3.508096 1.105525 2.804901 3.775515 2.967713 5.239526 3.842058 3.015160 3.798014 2.597109 3.820160 3.774325 4.382320 0.000000 4.807216 4.075524 2.182333 3.571700 2.807325 2.713890 1.106015 4.114963 4.189652 4.497992 5.508201 4.339441 2.554411 3.797569 3.241954 3.001533 2.519335 3.756685 1.782109 0.000000 4.399423 2.449999 2.205990 2.838023 3.508543 2.836541 1.103559 3.346381 2.924040 3.333555 4.365980 3.863015 3.781395 4.378115 3.825961 2.619237 3.243611 3.836852 1.794800 1.792409 0.000000 2.555206 4.094190 4.322677 3.558832 4.792061 5.735913 4.044110 2.151348 4.104891 1.101382 5.279916 4.271368 5.587224 5.420274 4.158283 5.892434 6.453838 6.232733 3.317219 5.031597 4.089379 0.000000 3.260213 2.556312 3.404181 2.852412 4.391071 4.581033 2.850596 2.189363 2.962612 1.100541 4.361112 3.869451 5.081186 5.134843 4.144178 4.484398 5.301544 5.251541 2.478809 3.873334 2.513332 1.819307 0.000000 3.021923 2.938739 4.275398 3.069239 5.148549 5.375525 4.272184 2.155306 2.979700 1.108253 3.918531 3.763083 6.063106 5.600020 4.837724 5.290160 6.292550 5.744707 3.976204 5.367165 3.992006 1.792015 1.764437 0.000000 4.198908 3.174748 4.236873 2.839376 5.124055 4.375772 5.257363 3.570083 2.173429 4.220671 1.106916 2.557626 6.102751 4.900834 5.429184 4.258532 5.472010 4.017893 5.664365 6.176777 5.078166 5.158231 4.611371 3.781269 0.000000 5.444164 2.563977 4.585456 3.533706 5.835650 4.346443 5.300938 4.498567 2.168576 4.784479 1.101021 3.660587 6.646253 5.799698 6.314469 3.785174 5.389037 4.191932 5.913052 6.119279 4.798819 5.847682 4.783271 4.302937 1.806179 0.000000 4.921610 3.139573 3.685527 2.876619 4.671029 3.206340 4.821035 4.199660 2.167310 5.019405 1.107156 2.594029 5.447048 4.398950 5.314715 2.996294 4.227035 2.693812 5.530848 5.510965 4.662137 6.046957 5.111730 4.861434 1.774960 1.802421 0.000000 C9H16O2 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 0 140.0951 AuxInfo=1/0/N:10,11,5,6,7,8,9,4,3,1,2/E:(1,2)(3,4,5)(6,7)(10,11)/CRV:6.3,7.3,10.1,11.1/rA:27O1O1CCCCCC3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s1s4;s2s4;s8;s9;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1118782 1.0672177 0.7781238 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= 4851 NPrTT= 24150 LenC2= 4716 LenP2D= 16542. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 2.45D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 141 141 141 142 142 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -501.985998080549 -502.102509123659 -0.116511043110 -502.196287229975 -0.093778106316 -501.615261124280 0.581026105694 -502.291836200368 -0.676575076088 -502.337101475344 -0.045265274976 -502.337941822955 -0.000840347611 -502.337997254036 -0.000055431081 -502.338003363407 -0.000006109371 -502.338137214359 -0.000133850951 -502.338137366633 -0.000000152274 -502.338137342537 0.000000024096 -502.338137452667 -0.000000110130 -502.338137465635 -0.000000012968 -502.338137465771 -0.000000000136 -502.338137465804 -0.000000000033 -502.338137465834 -0.000000000030 -502.338137466 17 4.997799290021e+02 -2.504280158596e+03 8.353624242202e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089853. IVT= 81040 IEndB= 81040 NGot= 402653184 MDV= 351025364 LenX= 351025364 LenY= 351004759 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= 10153 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53016697. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 5.07D-15 1.19D-09 XBig12= 1.22D+02 3.73D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 5.07D-15 1.19D-09 XBig12= 2.51D+01 8.74D-01. 81 vectors produced by pass 2 Test12= 5.07D-15 1.19D-09 XBig12= 2.32D-02 1.28D-02. 81 vectors produced by pass 3 Test12= 5.07D-15 1.19D-09 XBig12= 9.75D-06 3.08D-04. 37 vectors produced by pass 4 Test12= 5.07D-15 1.19D-09 XBig12= 5.28D-10 2.46D-06. 3 vectors produced by pass 5 Test12= 5.07D-15 1.19D-09 XBig12= 2.22D-14 2.35D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 364 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 102.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 104.074 2.430 105.266 -2.594 0.101 96.986 162.003 13.049 172.986 -19.518 -17.833 188.904 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1013.600S Sun Mar 4 11:16:03 2018 -18.76573 -18.76273 -10.00150 -10.00073 -9.93666 -9.92437 -9.90883 -9.89771 -9.89186 -9.88302 -9.88298 -0.96252 -0.95758 -0.76157 -0.70238 -0.68145 -0.64264 -0.62291 -0.61768 -0.51256 -0.50551 -0.46052 -0.43327 -0.42701 -0.41940 -0.39573 -0.39058 -0.38460 -0.37876 -0.37573 -0.36404 -0.35054 -0.34359 -0.33381 -0.33089 -0.32152 -0.31984 -0.31337 -0.29372 -0.29201 -0.28469 -0.21466 -0.20099 -0.08470 -0.06669 0.06107 0.08991 0.09584 0.10217 0.10315 0.11154 0.11846 0.12002 0.12515 0.14407 0.14811 0.15079 0.15485 0.16334 0.16467 0.17010 0.18278 0.19238 0.19394 0.20597 0.20872 0.22658 0.23258 0.24054 0.24283 0.26236 0.26682 0.27089 0.28372 0.29687 0.30055 0.31737 0.33422 0.34609 0.35016 0.36997 0.37487 0.39024 0.40487 0.41047 0.42342 0.44056 0.45755 0.46517 0.47998 0.48915 0.50753 0.52153 0.54095 0.55273 0.56921 0.62295 0.64810 0.67584 0.72697 0.77045 0.78815 0.80848 0.83949 0.86402 0.87672 0.90940 0.92636 0.95305 0.97590 0.99906 1.01653 1.05225 1.05809 1.06229 1.09452 1.10975 1.12276 1.14091 1.14954 1.17487 1.18187 1.18674 1.22463 1.24336 1.30477 1.32308 1.34248 1.38914 1.68873 1.73043 22.38279 22.49532 22.54148 22.60778 22.62117 22.64597 22.65488 22.66569 22.67157 41.54170 41.55571 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 O O 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 -0.200022 -0.223380 0.280117 -0.227203 -0.716961 -0.732904 -0.737471 0.157526 0.188534 -0.768109 -0.797641 0.233401 0.208794 0.208974 0.255180 0.236833 0.221004 0.207003 0.217318 0.208298 0.260401 0.248494 0.280320 0.241752 0.242851 0.257681 0.249210 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O C C C C C C C C C -0.200022 -0.223380 0.280117 0.006198 -0.044013 -0.068064 -0.051454 0.157526 0.188534 0.002456 -0.047899 0.00000 -2.57797373e-02 -7.38911676e-01 -2.38816787e-01 1.04074375e+02 2.43043824e+00 1.05265766e+02 -2.59388457e+00 1.00606629e-01 9.69855073e+01 -24.0778 -15.4873 -10.9997 -0.0008 0.0003 0.0008 36.1574 46.6857 77.6567 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.6313 46.0583 77.6134 110.4736 148.6927 164.7662 176.1188 193.8435 211.4905 263.3621 282.2060 290.6028 304.9713 310.7726 352.3182 389.9881 402.0457 437.3884 501.4273 564.8938 571.5960 600.2728 750.9447 793.7939 861.0316 895.6920 929.0601 932.1786 948.7931 955.6976 972.2863 999.9054 1028.3753 1036.9279 1043.5298 1157.2569 1170.4871 1203.0910 1209.5983 1229.0062 1287.7296 1322.8934 1361.8674 1375.9131 1379.0020 1383.0137 1406.8661 1437.1080 1441.5833 1443.0128 1449.2320 1457.9070 1465.8500 1471.5577 1478.8348 1487.0654 1498.4266 1603.3056 1624.4950 2969.8633 2975.6637 2975.7757 2980.0467 2987.7288 3016.4606 3057.6848 3062.5333 3066.4585 3071.5409 3075.4403 3081.1371 3089.5060 3093.5923 3120.5390 3134.9580 3.4048 4.0380 3.1475 1.0815 1.0283 4.0447 4.6785 2.0028 1.3513 1.1274 1.3062 2.2507 1.7367 3.0570 4.7822 2.3537 2.5529 2.5685 3.3839 2.8808 2.6473 3.3601 3.3827 3.8377 2.6497 3.3331 1.7490 1.6947 1.2474 1.6514 1.8238 1.5383 1.7678 1.5472 1.6087 1.9322 2.4304 2.2876 2.7714 3.0535 1.5881 1.6651 1.2440 1.2208 1.2100 1.1902 1.2024 1.0788 1.0697 1.0568 1.0528 1.0505 1.0494 1.0499 1.0569 1.0572 1.0535 8.3828 6.5282 1.0355 1.0372 1.0356 1.0368 1.0419 1.0839 1.0960 1.0995 1.0993 1.0984 1.0999 1.0883 1.0998 1.0984 1.1003 1.1030 0.0025 0.0050 0.0112 0.0078 0.0134 0.0647 0.0855 0.0443 0.0356 0.0461 0.0613 0.1120 0.0952 0.1740 0.3497 0.2109 0.2431 0.2895 0.5013 0.5416 0.5096 0.7133 1.1239 1.4247 1.1574 1.5755 0.8895 0.8677 0.6616 0.8887 1.0158 0.9062 1.1015 0.9801 1.0322 1.5246 1.9618 1.9508 2.3891 2.7174 1.5516 1.7169 1.3594 1.3617 1.3557 1.3413 1.4022 1.3127 1.3098 1.2965 1.3027 1.3156 1.3285 1.3395 1.3618 1.3774 1.3937 12.6961 10.1503 5.3810 5.4108 5.4032 5.4250 5.4797 5.8109 6.0371 6.0759 6.0905 6.1057 6.1295 6.0871 6.1849 6.1935 6.3126 6.3870 5.8011 2.1652 4.8408 1.2028 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