Gaussian 09 GINC-KIMIK2023 CBGUSER 000136759 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 164.11649999999997 0 1 AuxInfo=1/0/N:10,11,12,8,9,5,6,7,3,13,4,1,2/E:(1,2,3)(4,5)(6,7)/CRV:10.3,13.1/rA:33OO1CCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;;s5s7;s6s7;s4;s4;s4;s1s2s7;s3;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8338.inp" -scrdir="/scratch/" chk=000136759.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000136759 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 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 33 13 4 5 6 14 10 11 12 8 15 16 9 17 18 8 9 13 19 20 21 22 23 24 25 26 27 28 29 30 31 32 1.3554 0.9809 1.222 1.5277 1.5346 1.5347 1.0997 1.5379 1.538 1.5378 1.5271 1.0937 1.0945 1.5272 1.0943 1.0938 1.5286 1.5289 1.4979 1.0982 1.0982 1.0972 1.097 1.0983 1.0946 1.0968 1.0957 1.0928 1.0926 1.0985 1.0958 1.0967 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 13 4 4 4 5 5 6 3 3 3 10 10 11 3 3 3 8 8 15 3 3 3 9 9 17 8 8 8 9 9 13 5 5 5 7 7 20 6 6 6 7 7 22 4 4 4 24 24 25 4 4 4 27 27 28 4 4 4 30 30 31 1 1 2 1 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 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 33 5 6 14 6 14 14 10 11 12 11 12 12 8 15 16 15 16 16 9 17 18 17 18 18 9 13 19 13 19 19 7 20 21 20 21 21 7 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 2 7 7 111.9332 110.6682 110.6677 109.091 110.8554 107.7315 107.7178 109.7417 109.749 109.7418 109.1925 109.1948 109.2034 111.6485 112.1442 111.4451 106.7972 107.1332 107.3805 111.683 111.4525 112.1246 107.1233 106.7712 107.3926 111.4435 109.8834 107.9069 109.2715 109.7865 108.4934 111.541 108.7482 109.6221 110.4758 110.0332 106.2729 111.5532 109.4664 109.3407 110.0797 110.0644 106.1892 112.7286 110.6884 111.3806 106.0701 108.4501 107.2347 113.81 113.8217 109.1121 108.8814 105.2564 105.2661 111.3787 110.6818 112.7285 107.2325 108.4549 106.0764 124.2687 110.6812 125.05 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 33 33 5 5 5 6 6 6 14 14 14 4 4 4 6 6 6 14 14 14 4 4 4 5 5 5 14 14 14 3 3 3 11 11 11 12 12 12 3 3 3 10 10 10 12 12 12 3 3 3 10 10 10 11 11 11 3 3 3 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 9 9 9 13 13 13 19 19 19 8 8 8 13 13 13 19 19 19 8 8 9 9 19 19 1 1 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 4 4 4 4 4 4 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 13 13 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 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 2 7 10 11 12 10 11 12 10 11 12 8 15 16 8 15 16 8 15 16 9 17 18 9 17 18 9 17 18 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 7 20 21 7 20 21 7 20 21 7 22 23 7 22 23 7 22 23 5 20 21 5 20 21 5 20 21 6 22 23 6 22 23 6 22 23 1 2 1 2 1 2 0.0168 179.9008 178.3595 -61.6444 58.3652 -58.3439 61.6522 -178.3383 59.9993 179.9954 -59.9951 177.9769 58.162 -62.2588 54.7889 -65.026 174.5532 -62.8387 177.3464 56.9256 -177.9234 62.2965 -58.1313 -54.7351 -174.5152 65.0569 62.9008 -56.8793 -177.3071 70.8959 -170.4842 -51.2775 -49.4386 69.1812 -171.6121 -168.7769 -50.1571 69.0497 62.7747 -62.7796 179.9879 -176.8952 57.5505 -59.682 -57.5623 176.8834 59.6509 51.2682 170.4668 -70.91 -69.0589 50.1396 168.7629 171.6096 -69.1919 49.4314 -55.0144 67.0677 -177.1364 67.9031 -170.0149 -54.2189 -177.289 -55.207 60.5889 54.8901 176.9718 -67.0861 177.1885 -60.7297 55.2123 -68.0069 54.0748 170.0169 54.6676 -66.4131 176.5524 175.941 54.8603 -62.1742 -65.9377 172.9816 55.9471 -54.6013 -176.3289 66.9563 -176.2305 62.0419 -54.6729 64.895 -56.8326 -173.5474 149.0089 -31.1082 -88.4239 91.459 31.2512 -148.8659 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 198 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 33 33 33 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= 7021 NPrTT= 34786 LenC2= 6617 LenP2D= 22535. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.35D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00263 0.00265 0.00277 0.00399 0.00515 0.00579 0.00626 0.00792 0.01879 0.01996 0.02281 0.03548 0.03779 0.03850 0.03992 0.04324 0.04394 0.04494 0.04788 0.04831 0.04877 0.05034 0.05157 0.05325 0.05332 0.05443 0.05520 0.05522 0.05525 0.05528 0.05770 0.06061 0.06267 0.07093 0.07951 0.08113 0.08256 0.08357 0.08819 0.08963 0.12047 0.13372 0.13980 0.14469 0.15339 0.15624 0.15881 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16130 0.16545 0.18161 0.20554 0.23844 0.25191 0.27467 0.27635 0.28221 0.28485 0.28708 0.28754 0.28917 0.29366 0.30832 0.32219 0.33197 0.33691 0.33831 0.33875 0.33890 0.33929 0.33995 0.34014 0.34046 0.34071 0.34154 0.34191 0.34287 0.34302 0.34317 0.34328 0.34378 0.34468 0.34503 0.35665 0.47543 0.51225 0.90494 RFO step: Lambda=-1.11124551D-06. 1 2 3 0.00154543 0.00000248 0.00000000 0.00000322 0.00000223 0.00000223 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 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 2.65875 1.88300 2.36649 2.98433 2.93584 2.93490 2.10724 2.93971 2.93519 2.93923 2.92177 2.09685 2.08885 2.92213 2.08904 2.09604 2.92150 2.94899 2.86524 2.09265 2.09165 2.09167 2.09029 2.09510 2.08771 2.09039 2.09231 2.08884 2.08889 2.09048 2.09231 2.09066 2.08740 1.90100 1.98947 1.98885 1.84341 1.90032 1.86655 1.86634 1.91401 1.95906 1.91213 1.89915 1.87825 1.89941 1.95935 1.91034 1.92842 1.90321 1.89523 1.86471 1.95766 1.92954 1.91371 1.89247 1.90171 1.86623 1.92275 1.94636 1.92094 1.90948 1.88189 1.88084 1.94147 1.92418 1.91907 1.89739 1.91872 1.86120 1.93581 1.92376 1.91234 1.91655 1.89752 1.87671 1.95757 1.92416 1.93885 1.87340 1.88557 1.88136 1.94987 1.94914 1.92166 1.88627 1.87665 1.87723 1.93966 1.92456 1.95617 1.88149 1.88504 1.87402 2.11689 1.94701 2.21891 -0.01754 3.09658 3.07022 -1.09980 1.01240 -1.01699 1.09618 -3.07481 1.02631 3.13948 -1.03151 -3.06589 1.10134 -0.94744 0.97545 -1.14051 3.09390 -1.03541 3.13182 1.08304 3.06181 0.94726 -1.10610 -0.97918 -3.09373 1.13610 1.03182 -1.08273 -3.13609 1.18248 -3.01415 -0.92973 -0.96646 1.12010 -3.07867 -3.02190 -0.93534 1.14907 1.05949 -1.05550 -3.13972 -3.10200 1.06619 -1.01803 -1.06001 3.10818 1.02397 0.92863 3.01399 -1.18251 -1.15137 0.93399 3.02067 3.07654 -1.12129 0.96540 -0.99445 1.11179 -3.12416 1.12559 -3.05135 -1.00411 -3.13181 -1.02557 1.02167 0.99616 3.12252 -1.09878 3.13191 -1.02491 1.03696 -1.12600 1.00036 3.06223 0.97064 -1.15130 3.10055 3.09444 0.97250 -1.05883 -1.10226 3.05899 1.02765 -0.97205 -3.10262 1.13170 -3.11762 1.03500 -1.01386 1.12458 -1.00599 -3.05485 2.62429 -0.54675 -1.52742 1.58472 0.51423 -2.65682 0.00032 -0.00012 -0.00049 -0.00020 0.00013 0.00008 -0.00003 -0.00004 0.00001 -0.00003 0.00003 0.00001 -0.00001 0.00000 0.00003 0.00000 0.00005 0.00010 -0.00018 0.00002 0.00008 0.00003 0.00004 0.00004 0.00001 0.00005 0.00002 -0.00001 -0.00002 0.00011 0.00002 0.00005 0.00000 -0.00003 0.00008 -0.00005 0.00003 -0.00003 -0.00002 0.00000 -0.00004 0.00001 0.00004 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00002 0.00000 -0.00004 0.00000 0.00002 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00001 0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00005 0.00000 -0.00002 0.00001 -0.00001 0.00003 0.00000 -0.00002 -0.00002 0.00004 0.00002 -0.00002 -0.00003 -0.00001 0.00000 0.00002 0.00003 0.00001 0.00001 -0.00004 -0.00004 -0.00002 0.00001 0.00004 0.00000 0.00000 -0.00004 0.00016 -0.00019 0.00003 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00003 -0.00004 -0.00006 0.00001 0.00000 -0.00002 0.00003 0.00002 0.00000 -0.00003 -0.00001 -0.00002 0.00000 0.00002 0.00002 -0.00004 -0.00002 -0.00003 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00005 0.00000 0.00002 0.00002 -0.00003 -0.00001 0.00000 -0.00005 -0.00002 -0.00002 -0.00003 -0.00004 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00002 -0.00002 -0.00001 0.00003 0.00000 -0.00003 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00004 0.00000 0.00000 0.00003 -0.00003 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00011 -0.00001 -0.00015 -0.00009 0.00006 0.00009 -0.00005 0.00004 0.00006 0.00002 0.00006 -0.00006 -0.00006 0.00006 -0.00006 -0.00006 -0.00001 0.00006 -0.00008 -0.00005 -0.00002 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00006 -0.00006 -0.00002 -0.00004 -0.00003 -0.00003 0.00024 0.00004 0.00008 0.00022 -0.00017 -0.00011 -0.00007 0.00004 0.00000 0.00001 -0.00002 0.00000 -0.00003 0.00004 0.00006 0.00004 -0.00006 -0.00002 -0.00006 0.00007 0.00006 0.00003 0.00002 -0.00013 -0.00006 -0.00005 0.00014 -0.00018 0.00005 -0.00007 0.00011 0.00011 -0.00005 0.00011 0.00000 -0.00006 -0.00012 0.00008 0.00010 0.00008 -0.00012 -0.00004 -0.00011 0.00020 0.00000 -0.00004 -0.00013 0.00000 -0.00004 0.00012 0.00012 0.00001 0.00006 -0.00016 -0.00016 -0.00005 0.00001 0.00018 -0.00003 0.00001 -0.00013 -0.00010 0.00007 0.00007 0.00031 -0.00009 -0.00018 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-0.00051 -0.00001 -0.00004 0.00051 0.00021 -0.00015 -0.00011 0.00047 0.00002 -0.00045 0.00001 -0.00015 0.00062 -0.00019 0.00008 -0.00038 0.00031 0.00014 -0.00014 -0.00029 -0.00003 -0.00001 0.00029 0.00034 -0.00015 0.00047 -0.00048 -0.00053 -0.00009 0.00001 0.00036 -0.00002 0.00011 -0.00040 0.00066 -0.00085 0.00018 0.00048 0.00018 -0.00024 -0.00053 -0.00002 -0.00076 -0.00105 -0.00053 -0.00077 -0.00106 -0.00054 0.00015 -0.00036 -0.00069 0.00062 0.00011 -0.00022 0.00134 0.00082 0.00050 -0.00090 -0.00086 -0.00091 -0.00077 -0.00073 -0.00078 -0.00151 -0.00147 -0.00153 -0.00025 -0.00032 -0.00033 -0.00015 -0.00022 -0.00023 -0.00003 -0.00010 -0.00011 -0.00029 -0.00134 -0.00080 -0.00079 -0.00184 -0.00130 -0.00107 -0.00212 -0.00158 -0.00395 -0.00402 -0.00427 -0.00356 -0.00363 -0.00389 -0.00336 -0.00344 -0.00369 -0.00032 0.00030 -0.00040 0.00022 0.00084 0.00014 0.00004 0.00067 -0.00004 0.00033 -0.00001 -0.00019 0.00037 0.00003 -0.00015 0.00023 -0.00010 -0.00028 -0.00040 -0.00065 -0.00039 -0.00038 -0.00063 -0.00037 0.00001 -0.00024 0.00002 0.00050 0.00081 0.00133 0.00039 0.00070 0.00123 -0.00019 0.00012 0.00064 -0.00121 -0.00152 -0.00123 -0.00154 -0.00099 -0.00130 2.65948 1.88274 2.36586 2.98346 2.93628 2.93521 2.10715 2.93958 2.93525 2.93914 2.92190 2.09687 2.08882 2.92208 2.08914 2.09602 2.92170 2.94946 2.86454 2.09269 2.09190 2.09175 2.09039 2.09523 2.08774 2.09053 2.09235 2.08881 2.08882 2.09083 2.09237 2.09080 2.08738 1.90078 1.99014 1.98844 1.84423 1.89980 1.86626 1.86608 1.91356 1.95926 1.91263 1.89907 1.87804 1.89944 1.95921 1.91068 1.92857 1.90350 1.89457 1.86473 1.95776 1.92958 1.91380 1.89237 1.90160 1.86622 1.92267 1.94649 1.92042 1.90946 1.88186 1.88136 1.94168 1.92403 1.91896 1.89786 1.91874 1.86075 1.93583 1.92361 1.91296 1.91636 1.89760 1.87633 1.95788 1.92430 1.93871 1.87311 1.88554 1.88135 1.95017 1.94948 1.92151 1.88674 1.87618 1.87670 1.93957 1.92457 1.95653 1.88147 1.88515 1.87362 2.11755 1.94616 2.21909 -0.01706 3.09676 3.06998 -1.10033 1.01238 -1.01775 1.09513 -3.07534 1.02555 3.13842 -1.03205 -3.06574 1.10098 -0.94812 0.97607 -1.14040 3.09368 -1.03407 3.13264 1.08355 3.06091 0.94640 -1.10701 -0.97994 -3.09446 1.13532 1.03031 -1.08420 -3.13761 1.18223 -3.01447 -0.93007 -0.96661 1.11988 -3.07890 -3.02193 -0.93544 1.14896 1.05921 -1.05684 -3.14052 -3.10279 1.06435 -1.01933 -1.06108 3.10606 1.02238 0.92469 3.00997 -1.18678 -1.15494 0.93035 3.01678 3.07317 -1.12472 0.96171 -0.99477 1.11209 -3.12456 1.12581 -3.05051 -1.00398 -3.13177 -1.02490 1.02163 0.99649 3.12252 -1.09897 3.13228 -1.02488 1.03682 -1.12577 1.00026 3.06195 0.97024 -1.15195 3.10015 3.09406 0.97187 -1.05921 -1.10225 3.05874 1.02766 -0.97155 -3.10181 1.13303 -3.11723 1.03570 -1.01264 1.12439 -1.00587 -3.05420 2.62309 -0.54827 -1.52864 1.58319 0.51324 -2.65812 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000492 0.000057 0.009087 0.001545 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.403778e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 33 13 4 5 6 14 10 11 12 8 15 16 9 17 18 8 9 13 19 20 21 22 23 24 25 26 27 28 29 30 31 32 1.4069 0.9964 1.2523 1.5792 1.5536 1.5531 1.1151 1.5556 1.5532 1.5554 1.5461 1.1096 1.1054 1.5463 1.1055 1.1092 1.546 1.5605 1.5162 1.1074 1.1069 1.1069 1.1061 1.1087 1.1048 1.1062 1.1072 1.1054 1.1054 1.1062 1.1072 1.1063 1.1046 -DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 13 4 4 4 5 5 6 3 3 3 10 10 11 3 3 3 8 8 15 3 3 3 9 9 17 8 8 8 9 9 13 5 5 5 7 7 20 6 6 6 7 7 22 4 4 4 24 24 25 4 4 4 27 27 28 4 4 4 30 30 31 1 1 2 1 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 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 33 5 6 14 6 14 14 10 11 12 11 12 12 8 15 16 15 16 16 9 17 18 17 18 18 9 13 19 13 19 19 7 20 21 20 21 21 7 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 2 7 7 108.9192 113.9884 113.9526 105.6196 108.8803 106.9457 106.9331 109.6648 112.246 109.5572 108.8133 107.6157 108.8281 112.2622 109.4545 110.4902 109.0458 108.5889 106.8399 112.1658 110.5543 109.6478 108.4304 108.96 106.9273 110.1654 111.5181 110.0616 109.4049 107.8246 107.7644 111.2381 110.2477 109.9548 108.7123 109.9347 106.6388 110.914 110.2232 109.5688 109.8104 108.7198 107.5277 112.1607 110.2461 111.088 107.3381 108.0351 107.7938 111.7196 111.6772 110.103 108.0755 107.5244 107.5573 111.1343 110.2692 112.0805 107.8014 108.0051 107.3732 121.2889 111.5553 127.1342 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 33 33 5 5 5 6 6 6 14 14 14 4 4 4 6 6 6 14 14 14 4 4 4 5 5 5 14 14 14 3 3 3 11 11 11 12 12 12 3 3 3 10 10 10 12 12 12 3 3 3 10 10 10 11 11 11 3 3 3 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 9 9 9 13 13 13 19 19 19 8 8 8 13 13 13 19 19 19 8 8 9 9 19 1 1 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 4 4 4 4 4 4 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 13 13 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 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 2 7 10 11 12 10 11 12 10 11 12 8 15 16 8 15 16 8 15 16 9 17 18 9 17 18 9 17 18 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 7 20 21 7 20 21 7 20 21 7 22 23 7 22 23 7 22 23 5 20 21 5 20 21 5 20 21 6 22 23 6 22 23 6 22 23 1 2 1 2 1 -1.0048 177.421 175.9107 -63.0137 58.0062 -58.2693 62.8063 -176.1738 58.8034 179.8789 -59.1012 -175.6625 63.1022 -54.2841 55.889 -65.3464 177.2674 -59.3245 179.4401 62.0539 175.4287 54.2739 -63.3748 -56.1027 -177.2575 65.0938 59.1189 -62.0359 -179.6846 67.7512 -172.6979 -53.2698 -55.3739 64.1769 -176.3949 -173.142 -53.5912 65.8369 60.7046 -60.4758 -179.8926 -177.7315 61.0881 -58.3287 -60.7339 178.0857 58.6689 53.2066 172.689 -67.7527 -65.9688 53.5135 173.0718 176.2726 -64.245 55.3133 -56.9778 63.7009 -179.0011 64.4917 -174.8296 -57.5315 -179.4395 -58.7608 58.5372 57.076 178.9075 -62.9557 179.4452 -58.7233 59.4135 -64.5153 57.3162 175.453 55.6133 -65.9647 177.6482 177.2984 55.7204 -60.6667 -63.155 175.267 58.8799 -55.6944 -177.7671 64.8419 -178.6264 59.3009 -58.0901 64.4339 -57.6388 -175.0298 150.361 -31.3264 -87.5146 90.798 29.4631 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11649999999997 AuxInfo=1/0/N:10,11,12,8,9,5,6,7,3,13,4,1,2/E:(1,2,3)(4,5)(6,7)/CRV:10.3,13.1/rA:33OO1CCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;;s5s7;s6s7;s4;s4;s4;s1s2s7;s3;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.279372 0.000000 5.259075 4.822848 0.000000 6.639859 6.338962 1.527662 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5.960412 3.900619 3.886727 1.516217 2.531516 2.511263 6.749300 6.479572 6.754513 0.000000 5.625565 4.815191 1.115104 2.164660 2.160309 2.159710 3.349370 2.775042 2.770999 2.728328 3.520861 2.728645 4.501460 0.000000 5.011173 4.979074 2.189321 2.896676 1.109606 2.802772 2.822603 2.177484 3.381046 4.326887 2.852595 3.479973 4.229086 3.085227 0.000000 5.818556 5.031152 2.199482 2.842400 1.105373 3.498571 3.498258 2.168406 3.975200 4.257229 3.485345 2.676612 4.692879 2.511443 1.778685 0.000000 5.259942 5.411408 2.199938 2.842235 3.499260 1.105473 3.506994 3.976066 2.166578 2.681967 3.481511 4.257857 4.672423 2.511684 3.820299 4.360567 0.000000 4.619883 5.208918 2.191069 2.900554 2.803137 1.109179 2.824817 3.376732 2.176217 3.489893 2.854596 4.328068 4.210709 3.086090 2.621702 3.820937 1.779429 0.000000 2.458263 3.283963 3.417937 4.722294 2.825743 2.809508 1.107381 2.188814 2.172448 5.695008 4.808621 5.699084 2.133018 4.026888 2.644138 3.823104 3.801943 2.621287 0.000000 4.098493 2.694469 2.856864 4.298602 2.190930 3.387823 2.170982 1.106854 2.818314 5.257754 5.215581 4.582181 2.731461 2.602343 3.098068 2.500618 4.215989 4.062774 3.091486 0.000000 3.858726 3.092502 3.528932 4.807030 2.187186 3.974675 2.186800 1.106864 3.511803 6.073557 5.244409 5.090668 2.789677 3.785578 2.497320 2.494707 5.022520 4.199918 2.520085 1.775353 0.000000 2.947021 3.670914 3.529123 4.808628 3.974020 2.190242 2.197458 3.507144 1.106132 5.097426 5.245928 6.072562 2.749198 3.783251 4.203693 5.021015 2.497414 2.498329 2.488527 3.823938 4.354450 0.000000 3.631211 3.118467 2.839331 4.280474 3.374448 2.183738 2.185177 2.812848 1.108682 4.566989 5.200879 5.236224 2.723447 2.579477 4.055806 4.199331 2.493244 3.092884 3.083195 2.630433 3.824671 1.786442 0.000000 7.321373 7.337510 2.893991 2.221946 4.356752 2.811021 5.342606 5.382614 4.218361 1.104771 2.759695 3.496407 6.656756 3.205452 4.579964 4.871231 2.149669 3.084535 5.533652 5.602773 6.365747 4.632301 4.437801 0.000000 8.649957 8.378504 3.528558 2.198779 4.803007 4.124296 6.444165 6.079980 5.553355 1.106189 2.803520 2.693008 7.817727 3.705204 5.063408 4.931819 3.725670 4.404667 6.671480 6.220137 6.960256 6.167583 5.670779 1.781168 0.000000 7.631766 7.087210 2.760188 2.210276 4.213569 3.325549 5.490273 5.165190 4.461192 1.107201 3.505287 2.808964 6.690772 2.460961 4.807937 4.428812 2.841391 4.025363 5.977144 5.058086 6.163261 5.143308 4.291663 1.789922 1.788326 0.000000 6.966687 7.107702 2.876905 2.214746 2.861102 3.562129 4.805855 4.309866 4.809260 3.509386 1.105368 2.795749 6.303625 3.866367 2.264455 3.068954 4.146430 3.134562 4.528316 5.042379 4.728286 5.492485 5.477574 3.803051 3.808191 4.383175 0.000000 6.778732 7.217574 2.874458 2.214234 3.562694 2.854995 4.805204 4.806557 4.305902 2.797914 1.105395 3.509134 6.293833 3.863405 3.132156 4.147935 3.061736 2.263977 4.518401 5.487733 5.488523 4.727673 5.027929 2.573228 3.197473 3.803309 1.789400 0.000000 8.251911 8.355920 3.558129 2.194868 4.173054 4.169313 6.067889 5.660583 5.658470 2.751544 1.106235 2.754494 7.580536 4.343717 3.866961 4.311573 4.306346 3.868521 5.906951 6.207666 6.261363 6.262075 6.191293 3.055096 2.569438 3.791190 1.783813 1.784211 0.000000 7.870054 6.910916 2.757998 2.210638 3.318856 4.212677 5.482517 4.458539 5.160876 2.810720 3.505580 1.107205 6.695243 2.461132 4.014451 2.831299 4.431891 4.809498 5.980261 4.306212 5.134780 6.161785 5.035085 3.853577 3.095883 2.656349 3.801567 4.383072 3.794105 0.000000 8.842141 8.245225 3.527437 2.198954 4.121295 4.802193 6.439316 5.552484 6.077400 2.692720 2.804567 1.106331 7.822288 3.705197 4.395700 3.720854 4.933578 5.066898 6.675390 5.686229 6.160886 6.961229 6.199263 3.700827 2.400800 3.093086 3.194855 3.810583 2.573568 1.788531 0.000000 7.727939 7.056535 2.890518 2.220587 2.804755 4.351587 5.330772 4.214882 5.376963 3.495653 2.757978 1.104604 6.665843 3.206015 3.070577 2.144129 4.868803 4.576362 5.540299 4.448594 4.622490 6.361218 5.580827 4.381989 3.700123 3.851763 2.568822 3.799912 3.057987 1.789449 1.781549 0.000000 0.996441 2.383893 6.240578 7.751492 5.774536 5.440907 3.280806 4.450351 4.006556 8.445860 8.116992 8.660114 1.970157 6.378357 5.923917 6.601729 6.092415 5.581020 3.429337 4.672611 4.505759 3.715885 4.252455 8.189404 9.524625 8.413921 7.932059 7.759604 9.218872 8.640110 9.707190 8.570883 0.000000 1.8466155 0.3571703 0.3389258 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= 166 166 166 166 166 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 7021 NPrTT= 34786 LenC2= 6581 LenP2D= 22325. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.62D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 167 167 167 167 167 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -580.442065304853 -580.589257831824 -0.147192526971 -580.747183651894 -0.157925820071 -579.676587316110 1.070596335785 -580.726287889649 -1.049700573539 -580.855034961710 -0.128747072061 -580.855393314806 -0.000358353096 -580.855628039065 -0.000234724259 -580.855640233454 -0.000012194390 -580.855477191832 0.000163041623 -580.855477173275 0.000000018556 -580.855477326367 -0.000000153092 -580.855477509332 -0.000000182965 -580.855477551833 -0.000000042502 -580.855477552219 -0.000000000385 -580.855477552223 -0.000000000005 -580.855477552235 -0.000000000012 -580.855477552 17 5.787601587126e+02 -3.095242332198e+03 1.064815819989e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247756. IVT= 107356 IEndB= 107356 NGot= 939524096 MDV= 833776361 LenX= 833776361 LenY= 833747020 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.05809299e-01 -4.18351121e-01 -4.21439317e-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 32 33 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.013298157 -0.021349386 -0.021720903 -0.023659087 0.023892005 0.034286710 -0.005068808 -0.001924604 -0.010141711 0.007958407 -0.000819014 -0.003105997 -0.013386132 0.002725923 0.002564643 -0.012480143 -0.000205389 0.004415429 0.001099774 0.008557445 -0.002856831 0.001543959 0.005009918 0.005459884 -0.000357888 -0.008173663 0.004439577 0.007445659 -0.000715754 -0.000157306 0.018073862 -0.001254772 -0.005252786 0.007292799 0.000508392 -0.000229097 0.029974831 -0.003181802 -0.015040255 0.000106739 0.001728330 0.007959202 0.005307737 -0.003025938 -0.007474384 0.005504749 0.004577246 0.001081533 0.005268215 -0.003967163 0.003117841 0.004565450 -0.000427636 -0.007770873 0.000200489 -0.005091966 -0.005135390 -0.004073055 -0.000501954 0.005514451 -0.003677405 0.004352371 -0.003367265 -0.003710993 -0.005429121 -0.002008848 -0.001832980 0.003652205 0.006430099 -0.003443822 -0.005206792 -0.001262992 0.006752745 0.001111954 -0.000778113 -0.002148022 0.000534421 0.007073615 -0.004997898 0.004803180 -0.002359866 -0.005188773 -0.005342841 -0.000108549 0.007309667 -0.000301466 -0.000823754 -0.002179180 0.002436350 0.006521659 0.006817997 -0.001535170 -0.000225483 -0.003445568 0.004199832 -0.003234519 -0.012275168 0.000364860 0.004190280 0.034286710 0.008422952 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -580.869197841392 -580.869604353902 -0.000406512510 -580.869599250697 0.000005103205 -580.869608527348 -0.000009276651 -580.869474643176 0.000133884172 -580.869471902185 0.000002740991 -580.869475011004 -0.000003108819 -580.869475085242 -0.000000074239 -580.869475099615 -0.000000014373 -580.869475100841 -0.000000001226 -580.869475100843 -0.000000000002 -580.869475100862 -0.000000000019 -580.869475101 12 5.778412105667e+02 -3.058494279207e+03 1.046972544588e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247756. IVT= 107356 IEndB= 107356 NGot= 939524096 MDV= 833776361 LenX= 833776361 LenY= 833747020 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.807285 -18.763164 -10.031314 -9.917361 -9.910476 -9.901001 -9.896817 -9.893066 -9.890780 -9.888238 -9.878182 -9.878065 -9.877753 -1.011824 -0.931187 -0.766957 -0.733907 -0.675825 -0.671303 -0.612031 -0.610805 -0.594379 -0.548705 -0.535745 -0.497764 -0.470856 -0.450169 -0.423370 -0.406545 -0.404338 -0.393853 -0.388591 -0.379217 -0.376359 -0.370522 -0.343951 -0.340827 -0.335745 -0.328999 -0.316777 -0.312918 -0.310257 -0.303320 -0.299134 -0.284619 -0.283847 -0.272714 -0.265892 -0.255835 -0.251249 -0.227236 -0.048845 0.039873 0.073388 0.086633 0.095960 0.098340 0.106921 0.111954 0.116220 0.122661 0.125716 0.129011 0.140817 0.151120 0.155305 0.155888 0.163458 0.172692 0.174323 0.179900 0.188512 0.190777 0.194029 0.201779 0.207398 0.212390 0.220743 0.224244 0.232261 0.233192 0.241870 0.256908 0.265921 0.292134 0.296339 0.299925 0.312427 0.315036 0.323304 0.323516 0.331815 0.337828 0.352207 0.361781 0.373279 0.384319 0.392667 0.395109 0.412569 0.420701 0.428371 0.446033 0.455171 0.475455 0.477727 0.493280 0.498266 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0.20425 -0.12618 -0.02947 0.02221 0.22649 0.19182 -0.49200 -0.27313 0.01457 0.11185 0.22012 0.27202 0.29197 -0.07908 0.38526 -0.05736 -0.17803 -0.38301 -0.02294 -0.34117 0.16131 -0.11527 0.04249 0.02389 -0.06585 -0.27683 -0.00048 -0.07335 0.11071 0.00562 0.17020 0.09582 -0.05582 -0.93283 0.83618 0.21385 -0.16135 -1.14245 0.27731 0.65181 0.82965 0.35080 -0.12968 0.50386 0.05275 0.68569 0.05950 -0.13975 -0.04762 -0.21444 0.01516 0.04161 0.30923 0.09269 -0.11653 -0.06714 0.27401 -0.61869 -0.01785 0.11462 -0.12481 0.04633 -0.01988 0.04148 0.05673 -0.02113 -0.37223 0.15553 -0.17725 0.31558 0.39694 0.00577 0.03040 -0.05211 0.01915 -0.04104 0.01696 0.00047 -0.04194 -0.02443 -0.00164 -0.00174 -0.00357 0.00049 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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|32 H 1S|2S|33 H 1S|2S 1.13239 0.85934 0.95570 0.88962 1.02028 1.20604 1.21332 0.23474 0.45261 0.45612 1.13254 0.85916 0.97752 0.84948 1.26274 1.06719 1.04518 0.40737 0.34218 0.28936 1.17437 0.81406 0.72068 0.59614 0.85592 0.85267 0.88979 -0.03034 -0.00837 0.09407 1.17442 0.81400 0.72408 0.50651 0.84936 0.84969 0.84823 0.03969 -0.06824 -0.06266 1.17427 0.81415 0.71908 0.65517 0.86382 0.90037 0.89820 0.09236 0.18956 0.18414 1.17428 0.81415 0.71979 0.65611 0.85913 0.88929 0.91326 0.08462 0.16044 0.21645 1.17428 0.81409 0.72691 0.57318 0.84002 0.88503 0.91590 -0.00289 0.02141 0.13637 1.17428 0.81419 0.71988 0.65473 0.86542 0.86921 0.92726 0.09578 0.13353 0.22492 1.17431 0.81416 0.72218 0.65520 0.86707 0.88408 0.89985 0.09917 0.16946 0.18234 1.17427 0.81424 0.72401 0.71352 0.90600 0.89504 0.89768 0.22485 0.19034 0.20761 1.17426 0.81425 0.72293 0.71575 0.91381 0.91649 0.87280 0.23311 0.24378 0.14993 1.17427 0.81424 0.72399 0.71375 0.90487 0.88157 0.91247 0.22287 0.16257 0.23705 1.17472 0.81378 0.81092 0.27030 0.89928 0.73837 0.77224 0.13452 0.13386 0.12909 0.51466 0.30497 0.51432 0.28507 0.51678 0.26665 0.51660 0.26579 0.51404 0.28352 0.51161 0.24344 0.51096 0.26243 0.51440 0.27657 0.51430 0.26465 0.51218 0.27449 0.51338 0.27057 0.51109 0.27968 0.51106 0.27802 0.51275 0.26834 0.51285 0.26917 0.51079 0.27967 0.51103 0.27773 0.51107 0.28028 0.51337 0.26946 0.47381 0.15213 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.420143 -0.232720 0.041010 0.324917 -0.491135 -0.487524 -0.084293 -0.479189 -0.467819 -0.747577 -0.757109 -0.747656 0.122926 0.180375 0.200611 0.216567 0.217619 0.202433 0.244950 0.226611 0.209031 0.221047 0.213332 0.216050 0.209223 0.210922 0.218905 0.217971 0.209547 0.211234 0.208645 0.217175 0.374064 0.00000 4.59470418e-01 -3.80300792e-01 -3.66306271e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1679 -0.9666 -0.9311 1.7791 -80.3537 -82.5585 -84.1521 4.8374 4.2160 -3.0589 2.0011 -0.2037 -1.7973 4.8374 4.2160 -3.0589 -74.1800 1.2097 4.1099 -9.6850 -24.5012 -17.1330 -1.8515 0.9329 -0.5841 11.5576 -3060.6608 -597.7298 -381.1748 126.4656 89.2294 -4.3866 -0.5796 26.5526 1.2909 -710.1493 -706.6669 -166.5932 -39.5865 4.6457 4.4416 0 -580.8694751 3.159E-9 1.299E-4 1.4877393,-0.1514577,-1.3362816,3.5965251,3.1344963,-2.2741845 C01 [X(C11H20O2)] 0.4594704 -0.3803008 -0.3663063 @ -0.000183890 -0.000247776 -0.000215591 0.000236782 -0.000274456 -0.000342033 0.000434736 0.000026505 0.000147001 -0.000206851 0.000029313 0.000040075 -0.000034252 0.000002428 -0.000093875 -0.000049078 -0.000025624 -0.000089015 -0.000354296 -0.000042613 -0.000067186 0.000012987 -0.000070808 -0.000039386 0.000158053 -0.000008808 0.000049602 -0.000085835 0.000061012 -0.000050050 -0.000242098 0.000000174 0.000030276 -0.000057091 -0.000056485 -0.000024498 0.000033699 0.000531771 0.000625710 -0.000075242 -0.000005747 -0.000031525 0.000002552 0.000019222 -0.000011546 -0.000058267 0.000016966 0.000018250 0.000009580 -0.000026494 0.000022348 -0.000012037 -0.000004953 0.000003685 0.000046847 0.000015156 -0.000022109 0.000001941 0.000074720 0.000062944 -0.000012799 0.000033788 0.000003096 -0.000012175 -0.000040491 0.000003536 -0.000056949 -0.000031254 0.000044392 0.000029573 -0.000017279 0.000005156 0.000049952 -0.000016718 -0.000002852 -0.000006554 0.000013060 0.000013469 0.000054686 0.000016341 -0.000006626 0.000073380 -0.000006455 0.000000531 0.000108153 -0.000001520 -0.000041593 -0.000018424 0.000006118 0.000017102 0.000045834 0.000020974 -0.000005028 0.000049793 0.000011009 -0.000010591 0.000117288 -0.000001075 -0.000033669 164.11649999999997 AuxInfo=1/0/N:10,11,12,8,9,5,6,7,3,13,4,1,2/E:(1,2,3)(4,5)(6,7)/CRV:10.3,13.1/rA:33OO1CCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;;s5s7;s6s7;s4;s4;s4;s1s2s7;s3;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000136759 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C11H20O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 164.11649999999997 0 1 AuxInfo=1/0/N:10,11,12,8,9,5,6,7,3,13,4,1,2/E:(1,2,3)(4,5)(6,7)/CRV:10.3,13.1/rA:33OO1CCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;;s5s7;s6s7;s4;s4;s4;s1s2s7;s3;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8841.inp" -scrdir="/scratch/" chk=000136759-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 000136759 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 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000622 0.000132 0.106636 0.025247 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.544111e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 852.8111033941 170 392 170 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 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11649999999997 AuxInfo=1/0/N:10,11,12,8,9,5,6,7,3,13,4,1,2/E:(1,2,3)(4,5)(6,7)/CRV:10.3,13.1/rA:33OO1CCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;;s5s7;s6s7;s4;s4;s4;s1s2s7;s3;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.319020 0.000000 5.380624 4.981853 0.000000 6.855161 6.556044 1.579238 0.000000 4.928339 4.444846 1.553579 2.627266 0.000000 4.550404 4.696897 1.553084 2.626319 2.527296 0.000000 2.417834 2.481862 3.024413 4.522791 2.551933 2.559136 0.000000 3.716631 2.945096 2.573741 3.997805 1.546133 2.971214 1.545989 0.000000 3.197251 3.315422 2.572032 3.996164 2.971372 1.546323 1.560537 2.547299 0.000000 7.586374 7.311600 2.562698 1.555630 3.973059 3.073130 5.406936 5.130828 4.462822 0.000000 7.151696 7.276754 2.600733 1.553235 3.172262 3.169213 4.965500 4.614342 4.613165 2.528030 0.000000 7.814174 7.151308 2.560792 1.555372 3.069117 3.971017 5.400444 4.461556 5.127173 2.510707 2.528055 0.000000 1.406950 1.252292 4.411325 5.960411 3.900618 3.886727 1.516216 2.531516 2.511263 6.749299 6.479571 6.754512 0.000000 5.625566 4.815192 1.115104 2.164660 2.160310 2.159709 3.349371 2.775042 2.770999 2.728327 3.520861 2.728645 4.501460 0.000000 5.011173 4.979074 2.189320 2.896676 1.109606 2.802772 2.822604 2.177484 3.381046 4.326887 2.852594 3.479973 4.229086 3.085227 0.000000 5.818556 5.031151 2.199481 2.842400 1.105373 3.498570 3.498258 2.168406 3.975200 4.257229 3.485345 2.676612 4.692878 2.511443 1.778684 0.000000 5.259942 5.411408 2.199938 2.842235 3.499259 1.105473 3.506994 3.976065 2.166578 2.681966 3.481510 4.257856 4.672423 2.511684 3.820299 4.360567 0.000000 4.619883 5.208917 2.191069 2.900554 2.803137 1.109179 2.824817 3.376732 2.176217 3.489893 2.854596 4.328068 4.210709 3.086090 2.621702 3.820937 1.779428 0.000000 2.458263 3.283963 3.417937 4.722293 2.825742 2.809508 1.107382 2.188814 2.172448 5.695008 4.808620 5.699083 2.133018 4.026888 2.644138 3.823104 3.801942 2.621286 0.000000 4.098493 2.694469 2.856864 4.298601 2.190930 3.387822 2.170981 1.106854 2.818313 5.257753 5.215580 4.582181 2.731461 2.602343 3.098067 2.500617 4.215988 4.062773 3.091486 0.000000 3.858726 3.092503 3.528931 4.807029 2.187185 3.974674 2.186800 1.106865 3.511803 6.073556 5.244408 5.090668 2.789677 3.785578 2.497320 2.494706 5.022520 4.199918 2.520085 1.775353 0.000000 2.947021 3.670913 3.529124 4.808627 3.974019 2.190243 2.197458 3.507143 1.106132 5.097426 5.245928 6.072561 2.749197 3.783251 4.203693 5.021014 2.497414 2.498329 2.488527 3.823938 4.354449 0.000000 3.631211 3.118467 2.839332 4.280474 3.374448 2.183738 2.185177 2.812848 1.108682 4.566989 5.200879 5.236224 2.723448 2.579477 4.055806 4.199331 2.493244 3.092884 3.083195 2.630433 3.824671 1.786442 0.000000 7.321373 7.337510 2.893992 2.221946 4.356753 2.811022 5.342607 5.382614 4.218361 1.104771 2.759695 3.496407 6.656757 3.205452 4.579964 4.871231 2.149669 3.084536 5.533652 5.602772 6.365747 4.632302 4.437801 0.000000 8.649956 8.378504 3.528558 2.198779 4.803007 4.124295 6.444166 6.079979 5.553355 1.106190 2.803520 2.693008 7.817727 3.705204 5.063408 4.931820 3.725670 4.404667 6.671480 6.220136 6.960256 6.167583 5.670779 1.781167 0.000000 7.631765 7.087210 2.760187 2.210275 4.213568 3.325548 5.490273 5.165189 4.461191 1.107200 3.505286 2.808964 6.690772 2.460961 4.807937 4.428812 2.841391 4.025362 5.977144 5.058085 6.163261 5.143308 4.291663 1.789921 1.788326 0.000000 6.966686 7.107702 2.876905 2.214745 2.861102 3.562129 4.805855 4.309865 4.809259 3.509385 1.105367 2.795749 6.303624 3.866367 2.264454 3.068954 4.146429 3.134562 4.528315 5.042378 4.728286 5.492485 5.477574 3.803050 3.808191 4.383174 0.000000 6.778732 7.217574 2.874458 2.214234 3.562694 2.854995 4.805205 4.806557 4.305902 2.797913 1.105395 3.509133 6.293833 3.863405 3.132156 4.147935 3.061735 2.263978 4.518401 5.487732 5.488522 4.727674 5.027929 2.573228 3.197472 3.803309 1.789399 0.000000 8.251911 8.355921 3.558130 2.194868 4.173054 4.169313 6.067890 5.660583 5.658470 2.751544 1.106236 2.754495 7.580536 4.343718 3.866961 4.311574 4.306346 3.868521 5.906951 6.207666 6.261363 6.262076 6.191293 3.055096 2.569438 3.791190 1.783814 1.784210 0.000000 7.870054 6.910916 2.757998 2.210638 3.318857 4.212676 5.482517 4.458538 5.160875 2.810719 3.505580 1.107205 6.695243 2.461132 4.014451 2.831300 4.431891 4.809498 5.980260 4.306212 5.134780 6.161784 5.035085 3.853577 3.095883 2.656349 3.801567 4.383072 3.794106 0.000000 8.842141 8.245225 3.527437 2.198954 4.121294 4.802193 6.439316 5.552483 6.077399 2.692720 2.804567 1.106332 7.822288 3.705197 4.395699 3.720854 4.933578 5.066898 6.675390 5.686229 6.160885 6.961229 6.199264 3.700826 2.400800 3.093086 3.194854 3.810582 2.573568 1.788531 0.000000 7.727939 7.056535 2.890518 2.220587 2.804755 4.351586 5.330773 4.214881 5.376963 3.495653 2.757978 1.104604 6.665843 3.206015 3.070577 2.144129 4.868803 4.576362 5.540299 4.448594 4.622489 6.361218 5.580827 4.381989 3.700123 3.851763 2.568822 3.799912 3.057988 1.789449 1.781549 0.000000 0.996441 2.383893 6.240578 7.751492 5.774536 5.440907 3.280805 4.450352 4.006556 8.445860 8.116991 8.660114 1.970157 6.378357 5.923917 6.601729 6.092415 5.581020 3.429337 4.672611 4.505760 3.715885 4.252455 8.189404 9.524625 8.413921 7.932059 7.759604 9.218872 8.640110 9.707190 8.570883 0.000000 C11H20O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11649999999997 AuxInfo=1/0/N:10,11,12,8,9,5,6,7,3,13,4,1,2/E:(1,2,3)(4,5)(6,7)/CRV:10.3,13.1/rA:33OO1CCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;;s5s7;s6s7;s4;s4;s4;s1s2s7;s3;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8466158 0.3571704 0.3389259 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= 7021 NPrTT= 34786 LenC2= 6581 LenP2D= 22325. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.62D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 166 166 166 167 167 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -580.476750774617 -580.613748834277 -0.136998059660 -580.732060857365 -0.118312023088 -579.566014939730 1.166045917635 -580.732666169526 -1.166651229796 -580.867956086333 -0.135289916808 -580.869043140132 -0.001087053799 -580.869563549432 -0.000520409300 -580.869587900606 -0.000024351174 -580.869468446375 0.000119454231 -580.869467089314 0.000001357060 -580.869468747068 -0.000001657754 -580.869468774302 -0.000000027234 -580.869468789871 -0.000000015569 -580.869468791531 -0.000000001660 -580.869468791568 -0.000000000037 -580.869468791577 -0.000000000009 -580.869468792 17 5.778412443773e+02 -3.058494416937e+03 1.046972600374e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248044. IVT= 107644 IEndB= 107644 NGot= 939524096 MDV= 833776073 LenX= 833776073 LenY= 833746732 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= 14535 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523592 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108149960. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 6.07D-15 1.00D-09 XBig12= 1.17D+02 3.66D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 6.07D-15 1.00D-09 XBig12= 2.44D+01 1.88D+00. 99 vectors produced by pass 2 Test12= 6.07D-15 1.00D-09 XBig12= 4.73D-02 3.32D-02. 99 vectors produced by pass 3 Test12= 6.07D-15 1.00D-09 XBig12= 1.88D-05 4.22D-04. 43 vectors produced by pass 4 Test12= 6.07D-15 1.00D-09 XBig12= 9.67D-10 2.11D-06. 3 vectors produced by pass 5 Test12= 6.07D-15 1.00D-09 XBig12= 4.65D-14 2.44D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 442 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 121.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 149.134 -0.757 111.939 0.084 -3.339 104.634 201.142 1.156 190.191 -2.909 -20.071 194.941 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1732.400S 2017-07-10T16:16:40.000+02:00 -18.80729 -18.76316 -10.03131 -9.91736 -9.91048 -9.90100 -9.89682 -9.89307 -9.89078 -9.88824 -9.87818 -9.87806 -9.87775 -1.01182 -0.93119 -0.76696 -0.73391 -0.67583 -0.67130 -0.61203 -0.61080 -0.59438 -0.54870 -0.53574 -0.49776 -0.47086 -0.45017 -0.42337 -0.40655 -0.40434 -0.39385 -0.38859 -0.37922 -0.37636 -0.37052 -0.34395 -0.34083 -0.33575 -0.32900 -0.31678 -0.31292 -0.31026 -0.30332 -0.29913 -0.28462 -0.28385 -0.27271 -0.26589 -0.25584 -0.25125 -0.22724 -0.04885 0.03987 0.07339 0.08663 0.09596 0.09834 0.10692 0.11195 0.11622 0.12266 0.12572 0.12901 0.14082 0.15112 0.15531 0.15589 0.16346 0.17269 0.17432 0.17990 0.18851 0.19078 0.19403 0.20178 0.20740 0.21239 0.22074 0.22424 0.23226 0.23319 0.24187 0.25691 0.26592 0.29213 0.29634 0.29992 0.31243 0.31504 0.32330 0.32352 0.33182 0.33783 0.35220 0.36178 0.37328 0.38432 0.39267 0.39511 0.41257 0.42070 0.42837 0.44603 0.45517 0.47545 0.47773 0.49328 0.49827 0.52078 0.53188 0.54068 0.55324 0.57310 0.58842 0.60470 0.65620 0.69424 0.70193 0.70788 0.74955 0.79284 0.80196 0.81906 0.83514 0.86210 0.87800 0.89304 0.95112 0.96065 0.96656 0.96732 0.99315 1.01261 1.03582 1.03897 1.06065 1.07940 1.08263 1.10741 1.11000 1.13238 1.14973 1.17469 1.19045 1.20331 1.22257 1.23030 1.25861 1.28151 1.31057 1.32081 1.33034 1.43186 1.49485 1.50831 1.61206 1.71802 22.40188 22.49584 22.57657 22.61037 22.64064 22.65390 22.65434 22.67686 22.69144 22.71150 22.72197 41.46237 41.53951 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.420143 -0.232718 0.040970 0.324905 -0.491063 -0.487570 -0.084318 -0.479222 -0.467766 -0.747576 -0.757053 -0.747643 0.122927 0.180388 0.200594 0.216557 0.217627 0.202441 0.244959 0.226616 0.209033 0.221039 0.213322 0.216051 0.209225 0.210924 0.218885 0.217962 0.209536 0.211232 0.208642 0.217172 0.374065 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 C C C C C C C C C C C -0.046078 -0.232718 0.221358 0.324905 -0.073912 -0.067503 0.160641 -0.043572 -0.033405 -0.111375 -0.110671 -0.110597 0.122927 0.00000 -4.61212455e-01 -3.85057679e-01 3.59031596e-01 1.49134426e+02 -7.56900961e-01 1.11938656e+02 8.38828763e-02 -3.33906123e+00 1.04634319e+02 -24.1402 -17.8807 -0.0005 -0.0003 0.0001 4.6797 12.0965 37.1241 55.0195 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.1358 36.7932 54.9332 125.1411 168.6185 192.0735 210.2230 225.8777 239.7810 250.8446 256.0368 292.6065 323.5937 336.9934 377.7468 395.5615 431.0167 445.4903 470.0964 481.1732 528.0974 598.9125 611.3505 709.9425 738.7094 787.8171 794.0138 856.4201 901.1500 906.4097 915.3575 921.2208 928.8858 934.4388 958.3253 997.5200 1014.5613 1020.7239 1047.9800 1060.1986 1063.0644 1098.4778 1112.3782 1141.0397 1189.1344 1213.1833 1223.6106 1230.9192 1238.1217 1255.5032 1271.0197 1287.2495 1304.5984 1310.9227 1322.7368 1329.2092 1335.0701 1353.8322 1367.6718 1372.8592 1375.9870 1401.6144 1456.1237 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