Gaussian 09 GINC-KIMIK2035 CBGUSER 000188642 EM64L-G09RevD.01 25-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 168.10519999999997 0 1 AuxInfo=1/0/N:12,13,11,10,9,7,8,6,5,4,3,2,1/E:(1,2)/rA:31OOOCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s2;s1;s1s4;s4;s3s5s7;s4;s5s9;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30748.inp" -scrdir="/scratch/" chk=000188642.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 000188642 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 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 5 6 4 30 8 31 6 7 9 8 10 11 12 13 8 14 15 16 10 17 18 19 20 21 22 23 24 25 26 27 28 29 1.4536 1.4601 1.4272 0.9768 1.4374 0.9747 1.5735 1.5463 1.541 1.5666 1.5417 1.5179 1.529 1.5258 1.5395 1.107 1.1017 1.1096 1.5366 1.1048 1.1057 1.1082 1.104 1.0989 1.096 1.0984 1.1006 1.0932 1.0944 1.0976 1.0964 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 5 4 8 2 2 2 6 6 7 1 1 1 8 8 10 1 1 1 4 4 12 4 4 4 8 8 14 3 3 3 5 5 7 4 4 4 10 10 17 5 5 5 9 9 19 5 5 5 21 21 22 6 6 6 24 24 25 6 6 6 27 27 28 1 2 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 6 30 31 6 7 9 7 9 9 8 10 11 10 11 11 4 12 13 12 13 13 8 14 15 14 15 15 5 7 16 7 16 16 10 17 18 17 18 18 9 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 115.1759 111.1597 110.591 111.2368 111.1589 105.6612 109.6885 110.0488 108.9557 105.4519 110.0402 104.0532 110.4385 112.3874 113.9244 107.1769 105.3607 106.7847 113.2979 112.4598 111.1993 108.1499 109.2478 111.3243 110.6249 111.5287 105.9564 105.002 111.3603 108.2419 109.7294 110.6169 111.6829 108.0962 110.4022 109.8309 111.8554 111.3463 105.3078 110.3307 108.6855 109.7629 110.4797 110.6487 106.8522 110.5644 111.7642 111.0037 108.5397 108.2127 106.5979 109.5095 112.0102 112.519 107.5392 105.9695 109.0011 110.8807 111.268 111.5938 108.2206 106.2374 108.4428 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 6 6 6 5 5 5 30 30 30 31 31 31 2 2 2 7 7 7 9 9 9 2 2 2 6 6 6 9 9 9 2 2 2 6 6 6 7 7 7 1 1 1 10 10 10 11 11 11 1 1 1 8 8 8 11 11 11 1 1 1 8 8 8 10 10 10 1 1 1 4 4 4 13 13 13 1 1 1 4 4 4 12 12 12 4 4 4 14 14 14 15 15 15 4 4 4 17 17 17 18 18 18 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 5 5 5 6 6 6 4 4 4 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 8 10 11 4 12 13 6 7 9 5 7 16 1 12 13 1 12 13 1 12 13 8 14 15 8 14 15 8 14 15 10 17 18 10 17 18 10 17 18 3 7 16 3 7 16 3 7 16 9 19 20 9 19 20 9 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 3 5 16 3 5 16 3 5 16 5 19 20 5 19 20 5 19 20 -63.3566 55.7526 178.1842 3.7002 124.646 -117.0236 -59.5612 62.9859 -178.9628 -177.4176 -58.7273 64.4079 -178.3187 65.8969 -61.2635 58.29 -57.4944 175.3453 -61.5676 -177.352 55.4877 -179.4904 60.0385 -56.634 -56.0533 -176.5244 66.8031 64.4697 -56.0015 -172.674 176.4994 53.8571 -61.8369 56.316 -66.3263 177.9798 -63.9851 173.3726 57.6786 -177.663 62.5546 -61.1072 63.4929 -56.2895 -179.9512 -64.9369 175.2807 51.6189 -58.9491 179.7729 63.2407 57.0647 -64.2133 179.2546 -175.3466 63.3754 -53.1567 165.3004 -73.672 45.1935 51.7131 172.7408 -68.3938 -74.8643 46.1633 165.0287 48.0808 167.2945 -69.4917 164.9367 -75.8496 47.3642 -67.2447 51.9691 175.1829 43.3626 163.8666 -74.857 -73.9259 46.5781 167.8544 157.8035 -81.6925 39.5839 -119.5193 -3.6999 119.3352 0.088 115.9074 -121.0575 117.7488 -126.4317 -3.3966 2.4616 122.6663 -119.2051 124.2119 -115.5834 2.5452 -118.2619 1.9427 120.0714 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 186 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= 6555 NPrTT= 32712 LenC2= 6372 LenP2D= 22310. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.17D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00161 0.00236 0.00387 0.00405 0.00532 0.00548 0.01226 0.01340 0.02013 0.02256 0.03368 0.03732 0.04276 0.04613 0.04756 0.04863 0.05000 0.05063 0.05313 0.05405 0.05569 0.05739 0.05758 0.05775 0.05799 0.05834 0.06051 0.07022 0.07108 0.07258 0.07736 0.07818 0.08071 0.08363 0.08563 0.09226 0.09756 0.10008 0.10843 0.12058 0.14177 0.14804 0.15388 0.15756 0.15983 0.16000 0.16000 0.16011 0.16025 0.16123 0.16186 0.16471 0.16898 0.17577 0.18721 0.23212 0.24621 0.25833 0.26708 0.26867 0.28084 0.29352 0.29703 0.30595 0.30781 0.32642 0.32720 0.32851 0.33061 0.33185 0.33221 0.33395 0.33585 0.33747 0.33832 0.33902 0.34068 0.34139 0.34160 0.34371 0.34565 0.35360 0.35692 0.40334 0.42254 0.52101 0.52779 RFO step: Lambda=-2.19240924D-07. 1 2 3 0.00129569 0.00000360 0.00000000 0.00000371 0.00000022 0.00000022 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 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 2.83045 2.84823 2.78135 1.87414 2.79167 1.87073 2.97405 2.93083 2.91536 2.93526 2.92479 2.88751 2.91536 2.91619 2.94975 2.09022 2.09019 2.09668 2.94742 2.08354 2.08645 2.08455 2.08846 2.08435 2.08603 2.08703 2.08566 2.08991 2.08533 2.08193 2.08851 2.08662 1.98961 1.89606 1.90192 1.94070 1.94515 1.86475 1.91591 1.91919 1.87638 1.83869 1.92291 1.83903 1.91657 1.96427 1.97570 1.86463 1.84389 1.89705 1.97836 1.96809 1.90563 1.91805 1.87288 1.93998 1.91199 1.93832 1.88095 1.86269 1.96544 1.91794 1.90310 1.88429 1.92750 1.89473 1.91229 1.88745 1.95631 1.94150 1.87032 1.92350 1.89684 1.88390 1.93288 1.94407 1.88103 1.91881 1.92757 1.92398 1.90655 1.89974 1.88662 1.89295 1.94219 1.96572 1.87950 1.87229 1.90783 1.94788 1.92673 1.91178 1.89702 1.87853 1.90073 -1.21904 0.84706 2.98382 0.23737 2.34896 -1.89101 -1.20224 0.94159 2.98662 3.00622 -1.18932 0.96737 3.05314 1.02944 -1.14704 0.89258 -1.13112 2.97558 -1.16832 3.09117 0.91469 3.05994 0.98220 -1.07037 -1.06528 3.14016 1.08759 1.02198 -1.05576 -3.10833 3.02475 0.88314 -1.14994 0.91665 -1.22495 3.02515 -1.16852 2.97306 0.93997 3.12434 0.99683 -1.09780 1.05400 -1.07351 3.11505 -1.16393 2.99175 0.89711 -1.08721 3.07492 1.03938 0.93042 -1.19064 3.05701 -3.14126 1.02087 -1.01467 2.99513 -1.18293 0.90074 1.00043 3.10555 -1.09396 -1.18563 0.91950 3.00317 0.90975 2.97408 -1.15975 2.94567 -1.27318 0.87618 -1.12765 0.93668 3.08603 0.92137 3.03313 -1.15719 -1.14275 0.96901 3.06188 2.92473 -1.24670 0.84617 -1.98291 0.08116 2.14891 0.07069 2.13475 -2.08068 2.14644 -2.07268 -0.00493 0.17677 2.27626 -1.91376 2.29151 -1.89219 0.20098 -1.89800 0.20148 2.29465 0.00005 0.00002 0.00017 -0.00003 0.00006 -0.00003 -0.00010 0.00004 0.00001 -0.00003 -0.00006 0.00002 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00003 -0.00001 -0.00002 -0.00001 -0.00003 -0.00001 -0.00003 -0.00002 -0.00003 -0.00002 0.00003 0.00000 -0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00003 0.00001 -0.00004 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00003 -0.00002 0.00002 -0.00002 -0.00002 0.00004 -0.00001 0.00004 -0.00004 0.00000 0.00001 -0.00002 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 -0.00003 -0.00002 0.00000 0.00001 -0.00004 0.00000 0.00000 0.00003 0.00001 0.00001 -0.00002 0.00001 -0.00003 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00003 -0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00003 -0.00002 -0.00001 0.00000 -0.00003 -0.00001 -0.00001 0.00000 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00001 -0.00003 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00003 -0.00001 -0.00002 -0.00003 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00012 -0.00003 0.00008 0.00009 0.00006 0.00009 -0.00001 0.00011 0.00004 -0.00016 0.00025 0.00019 0.00009 0.00023 -0.00002 -0.00001 -0.00005 0.00005 0.00001 0.00001 -0.00002 0.00001 -0.00006 -0.00003 -0.00003 -0.00001 -0.00004 0.00004 -0.00003 -0.00001 0.00001 -0.00003 -0.00010 -0.00020 -0.00041 0.00002 -0.00015 -0.00004 0.00019 -0.00010 0.00007 -0.00015 0.00013 0.00009 0.00023 -0.00011 -0.00018 0.00003 0.00015 -0.00011 -0.00004 -0.00005 0.00003 0.00001 -0.00014 0.00022 -0.00036 0.00011 0.00014 0.00030 -0.00025 0.00017 -0.00005 -0.00029 0.00012 -0.00016 0.00014 -0.00002 -0.00012 0.00008 0.00008 0.00008 -0.00008 -0.00011 0.00005 -0.00016 0.00021 -0.00022 0.00008 -0.00025 0.00004 0.00022 0.00013 0.00003 -0.00019 -0.00004 -0.00005 0.00020 0.00006 -0.00030 -0.00013 0.00003 0.00028 0.00007 0.00005 -0.00025 0.00000 -0.00010 -0.00008 -0.00003 0.00002 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0.00043 0.00012 0.00059 -0.00042 0.00020 -0.00006 -0.00044 0.00012 -0.00019 0.00011 0.00006 -0.00015 0.00015 0.00003 0.00005 -0.00021 0.00009 0.00007 -0.00002 0.00003 -0.00020 0.00000 -0.00014 0.00009 0.00017 0.00008 0.00012 -0.00015 -0.00015 -0.00008 0.00015 0.00011 -0.00036 -0.00010 0.00002 0.00030 0.00006 0.00010 -0.00024 0.00004 -0.00022 -0.00011 -0.00016 0.00007 -0.00024 -0.00004 -0.00027 -0.00770 -0.00763 -0.00762 -0.00006 -0.00002 -0.00037 0.00003 0.00007 -0.00028 -0.00020 -0.00016 -0.00051 0.00048 0.00121 0.00106 0.00056 0.00128 0.00114 0.00083 0.00156 0.00141 0.00049 0.00073 0.00059 0.00049 0.00073 0.00059 0.00012 0.00035 0.00022 0.00061 0.00080 0.00094 0.00046 0.00065 0.00079 0.00050 0.00069 0.00083 0.00030 0.00032 0.00035 0.00026 0.00028 0.00031 0.00040 0.00043 0.00046 -0.00124 -0.00125 -0.00124 -0.00100 -0.00101 -0.00100 -0.00126 -0.00127 -0.00126 0.00008 -0.00003 -0.00010 -0.00001 -0.00012 -0.00020 0.00018 0.00008 0.00000 -0.00172 -0.00165 -0.00158 -0.00148 -0.00141 -0.00134 -0.00167 -0.00160 -0.00153 -0.00146 -0.00102 -0.00152 -0.00193 -0.00149 -0.00198 -0.00185 -0.00141 -0.00191 -0.00043 -0.00062 -0.00055 -0.00052 -0.00071 -0.00064 -0.00047 -0.00066 -0.00059 2.83049 2.84825 2.78171 1.87415 2.79191 1.87072 2.97369 2.93095 2.91537 2.93510 2.92476 2.88768 2.91537 2.91632 2.94974 2.09013 2.09018 2.09667 2.94749 2.08352 2.08643 2.08460 2.08843 2.08432 2.08597 2.08702 2.08563 2.08990 2.08528 2.08192 2.08845 2.08658 1.98956 1.89582 1.90198 1.94074 1.94491 1.86456 1.91617 1.91929 1.87639 1.83846 1.92302 1.83902 1.91687 1.96435 1.97544 1.86456 1.84390 1.89684 1.97835 1.96808 1.90591 1.91799 1.87279 1.94008 1.91146 1.93876 1.88107 1.86328 1.96502 1.91814 1.90305 1.88386 1.92763 1.89454 1.91240 1.88751 1.95616 1.94165 1.87036 1.92355 1.89663 1.88399 1.93295 1.94405 1.88106 1.91861 1.92757 1.92384 1.90665 1.89992 1.88670 1.89307 1.94205 1.96557 1.87943 1.87245 1.90794 1.94752 1.92663 1.91181 1.89732 1.87858 1.90083 -1.21928 0.84709 2.98360 0.23726 2.34881 -1.89095 -1.20248 0.94155 2.98635 2.99851 -1.19695 0.95975 3.05308 1.02942 -1.14741 0.89261 -1.13105 2.97530 -1.16852 3.09101 0.91417 3.06042 0.98341 -1.06931 -1.06473 3.14144 1.08873 1.02282 -1.05420 -3.10692 3.02524 0.88387 -1.14935 0.91714 -1.22423 3.02574 -1.16841 2.97341 0.94019 3.12495 0.99763 -1.09686 1.05446 -1.07286 3.11584 -1.16343 2.99244 0.89795 -1.08691 3.07524 1.03973 0.93067 -1.19036 3.05732 -3.14085 1.02130 -1.01421 2.99389 -1.18417 0.89950 0.99942 3.10455 -1.09496 -1.18689 0.91823 3.00191 0.90983 2.97405 -1.15985 2.94566 -1.27330 0.87598 -1.12747 0.93676 3.08604 0.91965 3.03148 -1.15876 -1.14423 0.96760 3.06054 2.92305 -1.24830 0.84464 -1.98437 0.08014 2.14739 0.06876 2.13327 -2.08266 2.14459 -2.07409 -0.00683 0.17634 2.27563 -1.91431 2.29099 -1.89290 0.20033 -1.89847 0.20082 2.29406 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000167 0.000022 0.009310 0.001295 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.259972e-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 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 5 6 4 30 8 31 6 7 9 8 10 11 12 13 8 14 15 16 10 17 18 19 20 21 22 23 24 25 26 27 28 29 1.4978 1.5072 1.4718 0.9918 1.4773 0.9899 1.5738 1.5509 1.5427 1.5533 1.5477 1.528 1.5427 1.5432 1.5609 1.1061 1.1061 1.1095 1.5597 1.1026 1.1041 1.1031 1.1052 1.103 1.1039 1.1044 1.1037 1.1059 1.1035 1.1017 1.1052 1.1042 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 5 4 8 2 2 2 6 6 7 1 1 1 8 8 10 1 1 1 4 4 12 4 4 4 8 8 14 3 3 3 5 5 7 4 4 4 10 10 17 5 5 5 9 9 19 5 5 5 21 21 22 6 6 6 24 24 25 6 6 6 27 27 28 1 2 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 6 30 31 6 7 9 7 9 9 8 10 11 10 11 11 4 12 13 12 13 13 8 14 15 14 15 15 5 7 16 7 16 16 10 17 18 17 18 18 9 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 113.9962 108.6365 108.9719 111.1937 111.4487 106.8421 109.7737 109.9615 107.5087 105.349 110.1748 105.3685 109.8115 112.5445 113.1992 106.8357 105.6473 108.693 113.3517 112.7632 109.1847 109.896 107.3083 111.1527 109.549 111.0577 107.7705 106.7244 112.6115 109.8896 109.0399 107.9621 110.4378 108.56 109.5662 108.143 112.0884 111.2396 107.1617 110.2084 108.6808 107.9396 110.746 111.3872 107.7751 109.9397 110.4416 110.2362 109.2375 108.8473 108.0954 108.458 111.2795 112.6274 107.6877 107.2744 109.3107 111.6051 110.3935 109.5371 108.6912 107.6316 108.9037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 6 6 6 5 5 5 30 30 30 31 31 31 2 2 2 7 7 7 9 9 9 2 2 2 6 6 6 9 9 9 2 2 2 6 6 6 7 7 7 1 1 1 10 10 10 11 11 11 1 1 1 8 8 8 11 11 11 1 1 1 8 8 8 10 10 10 1 1 1 4 4 4 13 13 13 1 1 1 4 4 4 12 12 12 4 4 4 14 14 14 15 15 15 4 4 4 17 17 17 18 18 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 5 5 5 6 6 6 4 4 4 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 8 10 11 4 12 13 6 7 9 5 7 16 1 12 13 1 12 13 1 12 13 8 14 15 8 14 15 8 14 15 10 17 18 10 17 18 10 17 18 3 7 16 3 7 16 3 7 16 9 19 20 9 19 20 9 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 3 5 16 3 5 16 3 5 16 5 19 20 5 19 20 5 19 -69.8456 48.5327 170.9602 13.6004 134.5857 -108.3472 -68.8832 53.9492 171.1206 172.2436 -68.1429 55.4264 174.9319 58.9825 -65.7207 51.1409 -64.8085 170.4883 -66.9397 177.111 52.4078 175.3219 56.2758 -61.3278 -61.0362 179.9177 62.3141 58.5554 -60.4907 -178.0943 173.3053 50.6004 -65.8869 52.5203 -70.1845 173.3281 -66.9515 170.3436 53.8563 179.0114 57.1144 -62.8992 60.3897 -61.5073 178.4791 -66.6885 171.4145 51.4009 -62.2925 176.18 59.5523 53.3089 -68.2187 175.1536 -179.9808 58.4916 -58.1361 171.6083 -67.7766 51.6089 57.3201 177.9352 -62.6793 -67.9315 52.6835 172.069 52.1248 170.4022 -66.4486 168.7746 -72.948 50.2012 -64.6098 53.6676 176.8168 52.7903 173.7854 -66.3019 -65.4749 55.5202 175.4329 167.5744 -71.4305 48.4822 -113.6121 4.65 123.1236 4.0503 122.3124 -119.214 122.9819 -118.756 -0.2824 10.1284 130.4199 -109.6503 131.2938 -108.4147 11.5151 -108.7473 11.5442 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 168.10519999999997 AuxInfo=1/0/N:12,13,11,10,9,7,8,6,5,4,3,2,1/E:(1,2)/rA:31OOOCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s2;s1;s1s4;s4;s3s5s7;s4;s5s9;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.712792 0.000000 3.631477 4.690564 0.000000 2.442348 1.427224 3.516311 0.000000 1.453610 3.977280 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2.528265 1.550930 2.535963 2.556117 0.000000 2.426462 3.860718 1.477289 2.547482 1.553271 3.013029 1.560943 0.000000 2.996903 2.421180 3.417980 1.542744 2.548713 2.552383 2.495021 2.923938 0.000000 2.497586 3.793068 2.889800 2.518837 1.547734 2.889788 2.990063 2.537268 1.559707 0.000000 2.406518 5.590872 2.998043 4.120371 1.528005 3.795094 3.911585 2.562690 3.931154 2.567785 0.000000 2.430239 3.044730 5.193234 2.604161 3.653284 1.542742 3.117769 3.750465 3.945381 4.351085 4.761149 0.000000 2.478710 3.099728 5.520709 2.595699 3.476400 1.543181 3.939246 4.353415 2.981090 3.349371 4.557208 2.515183 0.000000 3.843489 2.689456 2.521038 2.156288 3.289568 3.500891 1.106094 2.194411 2.691510 3.394345 4.614061 4.104629 4.735714 0.000000 3.203959 2.788575 3.292463 2.206096 3.279671 2.828530 1.106081 2.213746 3.477186 3.989160 4.532396 2.794819 4.306520 1.787080 0.000000 2.657826 4.559617 2.128067 3.316060 2.169474 3.434016 2.208414 1.109517 3.949395 3.487592 2.720988 3.779677 4.865754 2.932680 2.345817 0.000000 3.546661 2.583438 4.499003 2.176005 3.377385 2.867831 3.457500 3.975341 1.102562 2.222982 4.662279 4.267042 2.708613 3.650105 4.332109 4.956556 0.000000 3.922326 2.688407 3.270797 2.158681 3.217324 3.499571 2.644844 3.183883 1.104100 2.213465 4.536908 4.750262 4.032444 2.366824 3.670721 4.269187 1.775691 0.000000 3.441693 4.528671 2.579948 3.334732 2.169330 3.937258 3.479076 2.826120 2.206447 1.103099 2.792014 5.347852 4.439033 3.611966 4.541892 3.803839 2.892614 2.359554 0.000000 2.714138 4.371006 3.905102 3.198613 2.161154 3.156425 3.946642 3.483282 2.216136 1.105165 2.778368 4.660798 3.134606 4.437419 4.869264 4.306248 2.386225 3.017138 1.783973 0.000000 3.379203 6.128788 2.642315 4.677325 2.168160 4.655933 4.260657 2.788408 4.290281 2.882697 1.102991 5.664853 5.461833 4.745267 4.965051 3.009327 5.098492 4.662206 2.665711 3.233393 0.000000 2.713692 6.021387 3.961770 4.592836 2.175210 4.064118 4.705748 3.519819 4.223625 2.770616 1.103878 5.128032 4.458489 5.428968 5.363773 3.754262 4.731568 4.950291 3.063839 2.525143 1.799299 0.000000 2.573500 6.029345 3.465548 4.584009 2.173000 4.051518 4.199507 2.836358 4.716972 3.516610 1.104410 4.683939 4.947212 5.012196 4.571917 2.541139 5.476680 5.348973 3.828075 3.747095 1.795370 1.787623 0.000000 2.573086 4.089264 5.802426 3.532900 4.001520 2.162489 4.015431 4.332374 4.710074 4.845954 4.821434 1.103686 2.769179 5.065126 3.697700 4.192609 4.971787 5.613380 5.869521 4.975314 5.826570 5.051914 4.583827 0.000000 3.412236 2.868012 6.004698 2.978360 4.578050 2.200351 3.698776 4.622384 4.335963 5.036984 5.780969 1.105934 2.723042 4.525394 3.317871 4.743456 4.464134 5.075158 6.045084 5.313594 6.664993 6.099350 5.770670 1.784075 0.000000 2.756368 3.302986 4.821507 2.820456 3.725107 2.215344 2.751343 3.395627 4.275277 4.640175 4.793493 1.103507 3.499848 3.720115 2.100233 3.210371 4.816824 4.909748 5.511655 5.150888 5.590032 5.369051 4.583413 1.777405 1.802213 0.000000 2.689412 3.578753 5.400703 2.909192 3.316748 2.201629 4.254132 4.442021 2.696422 2.817133 4.266842 3.481128 1.101707 4.945150 4.849947 5.095053 2.257580 3.763465 3.841900 2.322372 5.086087 3.993655 4.857454 3.707849 3.791038 4.369445 0.000000 3.444816 2.752299 6.138576 2.813294 4.345748 2.188946 4.286142 5.016354 3.253275 4.030804 5.555418 2.857509 1.105192 4.933982 4.588387 5.588612 2.752235 4.161317 5.066531 3.894560 6.400352 5.504628 5.972436 3.288142 2.626526 3.844515 1.793212 0.000000 2.768646 4.056971 6.243478 3.543587 4.019980 2.177226 4.728155 4.988144 4.020247 4.143859 4.844625 2.655063 1.104190 5.630162 4.946878 5.312087 3.775304 5.093302 5.237353 3.787113 5.854736 4.620625 5.061460 2.455734 2.881610 3.712217 1.780432 1.797614 0.000000 4.056801 0.991754 5.098400 2.020588 4.508490 2.757082 2.630663 4.098455 3.286929 4.522552 5.998240 2.751323 3.526605 2.898551 2.503914 4.592766 3.539443 3.540659 5.278099 5.134771 6.579894 6.508543 6.274844 3.836032 2.411009 2.825334 4.217597 3.166281 4.318133 0.000000 4.438016 5.089634 0.989946 4.070319 3.300608 4.940426 2.775766 2.028118 4.131475 3.823475 3.839580 5.604095 6.244119 2.549005 3.312931 2.365162 5.226959 3.835562 3.512194 4.867163 3.446260 4.860492 4.126228 6.264930 6.369691 5.061224 6.229300 6.790432 6.969805 5.313303 0.000000 1.1780540 0.7524802 0.6542137 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= 164 164 164 164 164 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= 6555 NPrTT= 32712 LenC2= 6366 LenP2D= 22224. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.18D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 164 164 164 164 164 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -616.379992549595 -616.470049855227 -0.090057305632 -616.711950633908 -0.241900778681 -616.720906834001 -0.008956200093 -616.724085146764 -0.003178312763 -616.724172147574 -0.000087000810 -616.724177883966 -0.000005736392 -616.724179304802 -0.000001420836 -616.724357093293 -0.000177788492 -616.724357778427 -0.000000685134 -616.724357748203 0.000000030224 -616.724357801338 -0.000000053135 -616.724357802549 -0.000000001211 -616.724357802731 -0.000000000182 -616.724357802761 -0.000000000030 -616.724357802752 0.000000000008 -616.724357803 16 6.142813089165e+02 -3.357293569976e+03 1.168179358029e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502511. IVT= 103272 IEndB= 103272 NGot= 939524096 MDV= 843350234 LenX= 843350234 LenY= 843322237 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.33683639e-01 5.43043743e-01 7.89473312e-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 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002588098 -0.020681065 0.007577992 0.018306161 0.013941410 -0.012564868 -0.020533435 0.002582255 -0.014141055 -0.004028919 -0.000363590 -0.001428373 -0.007577456 0.002006301 0.006274504 0.002957457 0.004375855 -0.002149051 0.004538698 -0.000339485 0.000455165 -0.003318870 -0.005145088 -0.001956122 0.003380667 0.003987541 -0.002874947 -0.013683193 0.000775071 -0.006791317 -0.010281679 0.000245447 -0.000061306 0.002807385 -0.001819857 0.004329809 0.006275214 -0.000390578 -0.006471144 0.000311963 -0.002145071 -0.003625688 0.002630980 -0.000694690 0.002196489 0.004850462 -0.006010267 -0.000759584 0.001188614 -0.000625643 0.003433899 0.000993617 0.000657471 0.004099398 0.001106255 -0.002298974 0.001545992 -0.000802392 -0.002864796 0.002487648 -0.002261303 0.001749918 -0.000985734 0.002101456 -0.002240153 -0.005141856 0.001616022 0.000490215 0.004580549 0.000653059 -0.002844994 -0.002391051 0.008827024 0.002789341 0.001011158 -0.002809427 0.003572184 0.003385960 -0.002539638 0.000694801 -0.002756765 0.005119930 0.003211113 -0.000909793 0.001209443 -0.003984082 0.004759275 0.004360008 0.000928428 0.011537538 -0.002810004 0.010440984 0.007333278 0.020681065 0.005931159 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -616.734076620594 -616.734115274044 -0.000038653450 -616.734114693311 0.000000580733 -616.734115780945 -0.000001087634 -616.734115795309 -0.000000014364 -616.734115801218 -0.000000005909 -616.734115801300 -0.000000000082 -616.734115801320 -0.000000000020 -616.734115801309 0.000000000011 -616.734115801 9 6.136872647033e+02 -3.335196810874e+03 1.157536815832e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502511. IVT= 103272 IEndB= 103272 NGot= 939524096 MDV= 843350234 LenX= 843350234 LenY= 843322237 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 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 -18.762372 -18.761525 -18.749339 -9.958685 -9.953283 -9.951927 -9.951150 -9.899736 -9.887911 -9.887678 -9.885747 -9.875018 -9.873894 -0.937007 -0.928741 -0.914151 -0.740500 -0.726195 -0.674839 -0.662543 -0.615780 -0.603283 -0.563108 -0.544077 -0.518212 -0.476182 -0.466289 -0.429974 -0.423553 -0.422157 -0.400312 -0.383642 -0.366994 -0.363740 -0.355037 -0.347556 -0.343523 -0.338768 -0.323505 -0.320795 -0.312273 -0.306415 -0.304843 -0.300573 -0.284037 -0.281468 -0.264493 -0.253333 -0.224255 -0.212198 -0.193922 0.029305 0.034243 0.058072 0.079559 0.097266 0.102436 0.106683 0.112172 0.123178 0.129480 0.134031 0.135626 0.140747 0.146870 0.148692 0.159644 0.165347 0.176915 0.185790 0.192510 0.193194 0.201547 0.201868 0.211656 0.215900 0.223063 0.230469 0.235119 0.249110 0.263433 0.269861 0.277706 0.287622 0.293296 0.301595 0.312006 0.332880 0.340611 0.343271 0.351061 0.374544 0.382813 0.387151 0.403151 0.409261 0.427695 0.427933 0.433749 0.451192 0.463633 0.473631 0.490982 0.497435 0.524815 0.540395 0.546658 0.575846 0.600757 0.612866 0.627735 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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 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 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 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 O 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 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|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13245 0.85924 0.94443 0.95082 0.94092 1.16150 1.28714 0.17968 0.40553 0.44728 1.13236 0.85937 0.94539 0.92926 1.10634 1.23471 1.09325 0.36691 0.46469 0.31521 1.13235 0.85946 0.94297 0.92756 1.14390 1.11884 1.17327 0.40003 0.33950 0.42270 1.17449 0.81379 0.73744 0.51943 0.76325 0.82415 0.90783 0.00429 -0.00354 0.06601 1.17452 0.81384 0.74705 0.46931 0.77418 0.85316 0.86370 -0.04254 0.00782 -0.00087 1.17455 0.81385 0.74567 0.46488 0.74577 0.84000 0.89440 -0.04360 0.01884 -0.03175 1.17428 0.81407 0.72125 0.64115 0.86800 0.89580 0.90550 0.12792 0.21235 0.22179 1.17450 0.81398 0.74106 0.59792 0.77223 0.84383 0.91143 0.07839 0.04790 0.15382 1.17426 0.81413 0.72111 0.64725 0.89090 0.91030 0.87008 0.16595 0.20192 0.12390 1.17427 0.81418 0.72175 0.64299 0.89822 0.90164 0.86991 0.16010 0.17586 0.12167 1.17421 0.81424 0.72527 0.70956 0.89668 0.89844 0.93021 0.18529 0.18548 0.24106 1.17423 0.81423 0.72416 0.71104 0.91024 0.92950 0.87729 0.20894 0.28037 0.16001 1.17423 0.81423 0.72521 0.70860 0.90967 0.90873 0.89902 0.21015 0.20738 0.18857 0.50829 0.25709 0.51594 0.26100 0.51757 0.26267 0.51470 0.23937 0.51453 0.25213 0.51093 0.25818 0.51422 0.26039 0.50680 0.25651 0.50964 0.26910 0.50900 0.27008 0.50786 0.24465 0.50967 0.28215 0.51320 0.26169 0.51328 0.25297 0.50717 0.26672 0.51003 0.27155 0.48917 0.17977 0.48968 0.17156 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 O C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.308991 -0.447502 -0.460580 0.192856 0.339830 0.377399 -0.582112 -0.135052 -0.519787 -0.480592 -0.760426 -0.790009 -0.745786 0.234619 0.223066 0.219763 0.245931 0.233333 0.230898 0.225394 0.236687 0.221254 0.220920 0.247492 0.208184 0.225108 0.233753 0.226102 0.218424 0.331067 0.338759 0.00000 -2.00777739e-02 4.83392235e-01 7.93762359e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0510 1.2287 2.0175 2.3628 -80.1411 -80.4997 -76.0682 -3.8635 1.0486 7.2499 -1.2381 -1.5967 2.8348 -3.8635 1.0486 7.2499 1.9517 14.1099 -2.6128 -13.7436 1.9802 19.6913 -4.4413 4.7266 8.2805 -0.3260 -1412.6665 -762.2076 -567.8746 -14.6213 -22.4517 -37.0686 21.2985 -34.6452 2.9238 -335.0210 -316.8358 -215.1436 37.7455 -3.8970 -2.4443 0 -616.7341158 2.514E-9 5.857E-5 -0.9205078,-1.1871177,2.1076254,-2.8723971,0.7796437,5.3901354 C01 [X(C10H18O3)] -0.0200778 0.4833922 0.7937624 @ 0.000019516 -0.000041022 0.000044788 0.000135079 0.000133547 -0.000010424 0.000013041 0.000145843 0.000026202 -0.000139428 -0.000341621 0.000064096 -0.000035425 0.000148920 -0.000036435 0.000067403 0.000144561 -0.000022684 -0.000030651 0.000067396 0.000047484 0.000054625 -0.000090878 -0.000010373 0.000041624 0.000060124 -0.000013642 0.000010793 -0.000081460 0.000061677 -0.000038794 -0.000047093 -0.000028915 -0.000022517 -0.000005382 0.000029324 0.000029412 -0.000031883 -0.000051112 0.000006792 -0.000027675 -0.000003115 0.000023060 0.000026826 -0.000026081 0.000012944 -0.000011942 -0.000008605 -0.000016845 -0.000007874 -0.000016775 0.000013218 -0.000005485 -0.000009431 -0.000026816 0.000009057 0.000002214 -0.000020890 0.000019417 -0.000005963 0.000005943 0.000021090 0.000019319 -0.000004994 0.000033219 0.000024530 -0.000007277 0.000018374 0.000001037 0.000012533 0.000009213 -0.000004680 -0.000003857 -0.000032972 -0.000009814 0.000009599 -0.000024174 -0.000037181 -0.000039802 -0.000008216 0.000019713 -0.000031792 -0.000024267 0.000001490 -0.000021648 0.000009879 -0.000012902 0.000003068 -0.000034655 -0.000030495 -0.000017914 -0.000030867 -0.000003249 168.10519999999997 AuxInfo=1/0/N:12,13,11,10,9,7,8,6,5,4,3,2,1/E:(1,2)/rA:31OOOCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s2;s1;s1s4;s4;s3s5s7;s4;s5s9;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000188642 EM64L-G09RevD.01 25-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C10H18O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 168.10519999999997 0 1 AuxInfo=1/0/N:12,13,11,10,9,7,8,6,5,4,3,2,1/E:(1,2)/rA:31OOOCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s2;s1;s1s4;s4;s3s5s7;s4;s5s9;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31335.inp" -scrdir="/scratch/" chk=000188642-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 000188642 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 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000480 0.000096 0.047469 0.011384 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.345080e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 947.2386203817 166 384 166 51 51 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 0 168.10519999999997 AuxInfo=1/0/N:12,13,11,10,9,7,8,6,5,4,3,2,1/E:(1,2)/rA:31OOOCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s2;s1;s1s4;s4;s3s5s7;s4;s5s9;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.791053 0.000000 3.716752 4.741945 0.000000 2.474382 1.471827 3.555001 0.000000 1.497806 4.069168 2.432217 2.598195 0.000000 1.507217 2.513552 4.326467 1.573798 2.520176 0.000000 2.827643 2.498215 2.528265 1.550930 2.535962 2.556117 0.000000 2.426462 3.860719 1.477289 2.547482 1.553272 3.013030 1.560943 0.000000 2.996902 2.421180 3.417980 1.542744 2.548713 2.552383 2.495020 2.923938 0.000000 2.497585 3.793068 2.889800 2.518837 1.547733 2.889787 2.990062 2.537268 1.559707 0.000000 2.406518 5.590873 2.998043 4.120371 1.528005 3.795095 3.911585 2.562690 3.931154 2.567786 0.000000 2.430239 3.044730 5.193235 2.604161 3.653284 1.542742 3.117769 3.750465 3.945381 4.351084 4.761149 0.000000 2.478710 3.099727 5.520709 2.595699 3.476400 1.543181 3.939246 4.353415 2.981090 3.349370 4.557208 2.515183 0.000000 3.843489 2.689456 2.521038 2.156288 3.289568 3.500891 1.106094 2.194411 2.691510 3.394344 4.614061 4.104629 4.735713 0.000000 3.203959 2.788575 3.292463 2.206096 3.279671 2.828531 1.106081 2.213745 3.477186 3.989159 4.532396 2.794820 4.306520 1.787079 0.000000 2.657826 4.559617 2.128068 3.316060 2.169475 3.434016 2.208414 1.109517 3.949395 3.487591 2.720988 3.779677 4.865754 2.932681 2.345817 0.000000 3.546661 2.583438 4.499003 2.176005 3.377384 2.867832 3.457501 3.975342 1.102561 2.222981 4.662279 4.267042 2.708613 3.650105 4.332109 4.956556 0.000000 3.922325 2.688408 3.270798 2.158682 3.217324 3.499571 2.644845 3.183883 1.104100 2.213465 4.536908 4.750262 4.032444 2.366825 3.670721 4.269187 1.775690 0.000000 3.441693 4.528671 2.579948 3.334732 2.169329 3.937258 3.479076 2.826120 2.206448 1.103099 2.792014 5.347852 4.439033 3.611966 4.541891 3.803839 2.892613 2.359554 0.000000 2.714137 4.371006 3.905103 3.198613 2.161153 3.156425 3.946642 3.483282 2.216136 1.105165 2.778367 4.660797 3.134606 4.437419 4.869264 4.306248 2.386225 3.017138 1.783973 0.000000 3.379203 6.128789 2.642315 4.677326 2.168161 4.655933 4.260657 2.788408 4.290282 2.882697 1.102992 5.664853 5.461834 4.745267 4.965051 3.009326 5.098493 4.662206 2.665711 3.233394 0.000000 2.713692 6.021387 3.961771 4.592836 2.175210 4.064118 4.705748 3.519820 4.223626 2.770616 1.103878 5.128032 4.458490 5.428968 5.363774 3.754262 4.731568 4.950291 3.063840 2.525142 1.799300 0.000000 2.573500 6.029345 3.465548 4.584010 2.173001 4.051519 4.199507 2.836358 4.716972 3.516610 1.104410 4.683939 4.947212 5.012196 4.571917 2.541138 5.476680 5.348973 3.828075 3.747095 1.795370 1.787623 0.000000 2.573087 4.089264 5.802426 3.532899 4.001520 2.162489 4.015430 4.332374 4.710074 4.845954 4.821434 1.103686 2.769179 5.065125 3.697701 4.192609 4.971787 5.613380 5.869521 4.975314 5.826570 5.051914 4.583827 0.000000 3.412236 2.868011 6.004698 2.978359 4.578049 2.200350 3.698775 4.622384 4.335962 5.036983 5.780968 1.105934 2.723042 4.525393 3.317872 4.743456 4.464134 5.075157 6.045083 5.313594 6.664993 6.099350 5.770670 1.784075 0.000000 2.756368 3.302986 4.821507 2.820456 3.725107 2.215344 2.751343 3.395627 4.275276 4.640174 4.793493 1.103508 3.499848 3.720115 2.100233 3.210371 4.816825 4.909748 5.511655 5.150888 5.590032 5.369051 4.583413 1.777406 1.802213 0.000000 2.689412 3.578753 5.400704 2.909191 3.316748 2.201628 4.254132 4.442021 2.696422 2.817132 4.266842 3.481128 1.101707 4.945150 4.849947 5.095053 2.257581 3.763465 3.841901 2.322372 5.086087 3.993655 4.857454 3.707848 3.791037 4.369445 0.000000 3.444816 2.752299 6.138575 2.813294 4.345747 2.188945 4.286142 5.016354 3.253274 4.030803 5.555418 2.857508 1.105191 4.933981 4.588387 5.588612 2.752235 4.161316 5.066531 3.894559 6.400352 5.504628 5.972436 3.288142 2.626525 3.844515 1.793212 0.000000 2.768646 4.056970 6.243478 3.543586 4.019979 2.177225 4.728155 4.988144 4.020247 4.143858 4.844624 2.655062 1.104191 5.630161 4.946878 5.312087 3.775305 5.093302 5.237353 3.787112 5.854737 4.620625 5.061461 2.455733 2.881609 3.712217 1.780432 1.797614 0.000000 4.056801 0.991753 5.098400 2.020588 4.508490 2.757081 2.630663 4.098456 3.286928 4.522552 5.998240 2.751323 3.526605 2.898551 2.503915 4.592767 3.539443 3.540659 5.278099 5.134771 6.579895 6.508543 6.274845 3.836031 2.411009 2.825334 4.217597 3.166281 4.318133 0.000000 4.438016 5.089634 0.989945 4.070319 3.300609 4.940426 2.775766 2.028118 4.131475 3.823474 3.839580 5.604096 6.244119 2.549006 3.312931 2.365162 5.226959 3.835562 3.512193 4.867163 3.446260 4.860492 4.126227 6.264930 6.369691 5.061224 6.229300 6.790432 6.969805 5.313304 0.000000 C10H18O3 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 0 168.10519999999997 AuxInfo=1/0/N:12,13,11,10,9,7,8,6,5,4,3,2,1/E:(1,2)/rA:31OOOCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s2;s1;s1s4;s4;s3s5s7;s4;s5s9;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1780541 0.7524802 0.6542137 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= 6555 NPrTT= 32712 LenC2= 6366 LenP2D= 22224. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.18D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 164 164 164 164 164 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -616.405468197271 -616.488020426572 -0.082552229301 -616.718829070659 -0.230808644087 -616.729963842444 -0.011134771785 -616.733848156922 -0.003884314478 -616.733950692408 -0.000102535486 -616.733958759814 -0.000008067406 -616.733961044479 -0.000002284665 -616.734103760213 -0.000142715734 -616.734104545176 -0.000000784963 -616.734104502550 0.000000042626 -616.734104588838 -0.000000086288 -616.734104591098 -0.000000002261 -616.734104591323 -0.000000000225 -616.734104591339 -0.000000000016 -616.734104591329 0.000000000009 -616.734104591 16 6.136873046323e+02 -3.335196935356e+03 1.157536905750e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502791. IVT= 103552 IEndB= 103552 NGot= 939524096 MDV= 843349954 LenX= 843349954 LenY= 843321957 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= 13861 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= 939523616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98408286. 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= 13861 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= 6.11D-15 1.04D-09 XBig12= 1.10D+02 2.46D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 6.11D-15 1.04D-09 XBig12= 1.36D+01 7.16D-01. 93 vectors produced by pass 2 Test12= 6.11D-15 1.04D-09 XBig12= 1.23D-02 1.21D-02. 93 vectors produced by pass 3 Test12= 6.11D-15 1.04D-09 XBig12= 3.52D-06 1.81D-04. 42 vectors produced by pass 4 Test12= 6.11D-15 1.04D-09 XBig12= 1.92D-10 9.52D-07. 3 vectors produced by pass 5 Test12= 6.11D-15 1.04D-09 XBig12= 1.00D-14 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 417 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 112.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 125.693 0.538 106.805 -2.458 2.430 104.437 193.506 -0.086 174.235 -4.736 -0.289 172.379 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1741S 2017-10-25T09:04:30.000+02:00 -18.76237 -18.76153 -18.74932 -9.95868 -9.95327 -9.95193 -9.95115 -9.89974 -9.88792 -9.88769 -9.88574 -9.87502 -9.87390 -0.93701 -0.92874 -0.91414 -0.74050 -0.72619 -0.67484 -0.66254 -0.61578 -0.60328 -0.56311 -0.54407 -0.51821 -0.47618 -0.46629 -0.42997 -0.42355 -0.42216 -0.40031 -0.38365 -0.36699 -0.36374 -0.35504 -0.34756 -0.34352 -0.33877 -0.32350 -0.32080 -0.31227 -0.30641 -0.30484 -0.30057 -0.28404 -0.28147 -0.26449 -0.25333 -0.22425 -0.21220 -0.19391 0.02930 0.03424 0.05808 0.07957 0.09726 0.10244 0.10668 0.11218 0.12318 0.12948 0.13403 0.13563 0.14075 0.14687 0.14869 0.15964 0.16534 0.17691 0.18579 0.19251 0.19319 0.20156 0.20187 0.21165 0.21590 0.22306 0.23047 0.23511 0.24911 0.26343 0.26986 0.27771 0.28762 0.29330 0.30159 0.31201 0.33288 0.34060 0.34328 0.35106 0.37455 0.38281 0.38714 0.40315 0.40925 0.42769 0.42792 0.43375 0.45120 0.46365 0.47363 0.49098 0.49742 0.52481 0.54040 0.54665 0.57584 0.60076 0.61288 0.62773 0.67490 0.69405 0.72401 0.73328 0.79029 0.80951 0.82102 0.87580 0.88514 0.89393 0.92420 0.93374 0.94809 0.95814 0.99278 1.00061 1.02183 1.03708 1.05575 1.06871 1.07809 1.09956 1.11391 1.12539 1.13987 1.14531 1.15641 1.17760 1.19420 1.21255 1.23692 1.24820 1.27408 1.29061 1.30311 1.34377 1.34835 1.47845 1.56125 1.74611 1.81058 1.88709 22.41816 22.55410 22.61119 22.62657 22.63850 22.65663 22.66573 22.66929 22.69368 22.73090 41.52210 41.57987 41.62155 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 O C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.309015 -0.447498 -0.460567 0.192702 0.339699 0.377571 -0.581930 -0.135041 -0.519611 -0.480877 -0.760297 -0.789981 -0.745881 0.234558 0.223036 0.219782 0.245920 0.233296 0.230973 0.225450 0.236679 0.221237 0.220915 0.247493 0.208159 0.225100 0.233761 0.226109 0.218435 0.331067 0.338755 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O C C C C C C C C C C -0.309015 -0.116431 -0.121812 0.192702 0.339699 0.377571 -0.124336 0.084741 -0.040395 -0.024454 -0.081466 -0.109229 -0.067576 0.00000 9.50583936e-03 -4.96778077e-01 -7.85529772e-01 1.25692760e+02 5.38239351e-01 1.06804993e+02 -2.45772160e+00 2.43014380e+00 1.04436992e+02 -6.5249 -0.0007 -0.0003 -0.0003 8.9405 22.8415 63.7022 140.5711 183.4733 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 63.4791 140.5228 183.4652 202.8763 218.2008 227.2471 229.8094 239.4186 253.2767 264.0181 280.3603 297.6581 326.7126 344.6285 374.0976 412.3090 419.8367 448.0756 465.7138 476.5051 511.4271 537.5600 564.7469 638.7676 648.7603 753.3454 782.5049 820.6184 862.8841 892.9211 911.0319 920.4319 929.6600 967.0571 975.1846 981.9238 1012.6460 1039.1533 1049.0810 1061.2491 1084.0601 1101.6289 1135.2682 1147.7929 1171.3372 1181.4437 1197.6940 1220.3699 1240.8190 1245.8063 1266.2042 1283.2566 1302.6970 1314.5004 1331.1002 1347.8335 1372.9742 1376.6254 1384.9440 1388.7436 1446.9288 1454.2120 1456.5527 1466.7087 1470.1290 1474.0788 1476.8458 1483.3362 1503.3877 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