Gaussian 09 GINC-KIMIK2068 CBGUSER 000182975 EM64L-G09RevD.01 16-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 232.1473999999999 0 1 AuxInfo=1/0/N:14,13,12,18,17,11,10,9,7,16,15,8,6,5,4,3,2,1/CRV:1.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1/rA:36OOO1O1CCC3CC3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s2s7;s5;s6;s8s10;s7;s9;s9;s1s3;s2s4;s15;s16;s5;s6;s8;s10;s11;s12;s12;s13;s13;s13;s14;s14;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18927.inp" -scrdir="/scratch/" chk=000182975.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000182975 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 4 5 5 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 13 13 13 14 14 15 16 17 17 17 18 18 18 6 15 8 16 15 16 6 7 9 19 10 20 8 12 11 21 13 14 11 22 23 24 25 26 27 28 29 30 17 18 31 32 33 34 35 36 1.4689 1.378 1.4681 1.3791 1.2089 1.2085 1.5491 1.5158 1.5185 1.1297 1.5055 1.1174 1.5179 1.3306 1.5043 1.1233 1.4976 1.3345 1.334 1.0904 1.0907 1.0809 1.0821 1.0988 1.0987 1.0986 1.0775 1.0829 1.4884 1.4877 1.1017 1.1025 1.1011 1.1027 1.1017 1.1017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 8 6 6 6 7 7 9 1 1 1 5 5 10 5 5 8 2 2 2 7 7 11 5 5 13 6 6 11 8 8 10 7 7 24 9 9 9 26 26 27 9 9 29 1 1 3 2 2 4 15 15 15 31 31 32 16 16 16 34 34 35 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 15 16 7 9 19 9 19 19 5 10 20 10 20 20 8 12 12 7 11 21 11 21 21 13 14 14 11 22 22 10 23 23 24 25 25 26 27 28 27 28 28 29 30 30 3 17 17 4 18 18 31 32 33 32 33 33 34 35 36 35 36 36 118.0484 118.0911 110.8468 111.7923 105.1184 114.567 105.9657 107.8858 108.1312 104.3398 108.4357 113.1473 110.343 112.1003 111.6534 126.0817 122.2011 107.4397 105.6767 108.4816 114.166 110.2337 110.5558 114.5582 123.1652 122.2764 122.7582 114.7989 122.3861 122.653 114.6181 122.7288 123.9589 122.6733 113.3583 111.4418 111.5021 112.3395 107.7162 106.8298 106.7196 123.8093 122.5909 113.5997 121.9967 108.6734 129.3292 121.8908 108.6231 129.486 110.582 112.3394 110.8067 107.6322 107.2501 108.0303 112.4179 110.7418 110.7567 107.815 107.7923 107.1035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 6 6 16 16 16 8 8 7 7 7 9 9 9 19 19 19 6 6 9 9 19 19 6 6 7 7 19 19 1 1 5 5 20 20 5 5 5 12 12 12 5 5 8 8 2 2 7 7 21 21 5 5 5 14 14 14 5 5 13 13 6 6 22 22 1 1 1 3 3 3 2 2 2 4 4 4 1 1 1 1 1 2 2 2 2 2 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 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 15 15 15 15 15 15 16 16 16 16 16 16 6 6 6 15 15 8 8 8 16 16 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 12 12 12 12 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 11 11 11 11 17 17 17 17 17 17 18 18 18 18 18 18 5 10 20 3 17 7 11 21 4 18 1 10 20 1 10 20 1 10 20 8 12 8 12 8 12 13 14 13 14 13 14 11 22 11 22 11 22 2 11 21 2 11 21 24 25 24 25 10 23 10 23 10 23 26 27 28 26 27 28 29 30 29 30 8 23 8 23 31 32 33 31 32 33 34 35 36 34 35 36 132.5046 -106.7885 12.8516 1.3126 -178.936 -128.0517 109.6824 -8.8933 -0.3595 179.697 71.1002 -43.9505 -170.4554 -58.0512 -173.1018 60.3932 -174.8355 70.1138 -56.3911 57.0764 -125.7941 -175.2714 1.8581 -56.4536 120.676 -117.2533 62.5878 115.5769 -64.5819 -2.1545 177.6867 -99.7386 77.5805 17.5589 -165.122 143.1258 -39.5551 -159.649 -42.8159 82.322 23.0925 139.9255 -94.9366 1.6053 -179.5917 178.4522 -2.7448 133.6842 -46.4041 15.8372 -164.251 -109.13 70.7817 -58.8666 61.5382 -178.7137 121.2907 -118.3046 1.4435 -179.5676 0.2866 0.2615 -179.8843 -3.206 176.8894 179.6761 -0.2285 111.8939 -8.3793 -129.319 -68.3788 171.348 50.4083 0.787 -119.8849 121.4403 -179.1508 60.1774 -58.4975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 187 216 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 36 36 36 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= 10440 NPrTT= 53082 LenC2= 9445 LenP2D= 30799. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.38D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 56 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 1 2 3 0.00160684 0.00000189 0.00000000 0.00000089 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 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 2.86294 2.64268 2.83585 2.65001 2.36887 2.36740 2.93082 2.90608 2.89170 2.10803 2.86486 2.09013 2.87405 2.55601 2.86978 2.10255 2.87538 2.56779 2.56401 2.06936 2.07289 2.06891 2.06710 2.09184 2.09432 2.08441 2.07271 2.06454 2.86109 2.85894 2.08840 2.07779 2.08358 2.07718 2.08558 2.08627 2.01973 2.03314 1.89508 2.05591 1.78979 2.00193 1.85408 1.84264 1.89921 1.89675 1.85958 1.93723 1.93757 1.93114 1.94598 2.17651 2.16050 1.90819 1.89646 1.85409 1.96933 1.93489 1.89696 1.98635 2.17710 2.11973 2.13139 2.03922 2.11257 2.15368 2.02052 2.10859 2.10851 2.11265 2.06157 1.93545 1.93743 1.94821 1.86520 1.88860 1.88594 2.10562 2.13096 2.04656 2.15077 1.93434 2.19798 2.15230 1.93289 2.19799 1.90777 1.94191 1.90963 1.90577 1.87319 1.92421 1.94401 1.90801 1.90778 1.91856 1.91302 1.87097 2.84885 -1.32284 0.75855 0.00573 -3.12171 -2.49954 1.62745 -0.41072 -0.00553 3.13785 1.17738 -0.90909 -3.06465 -1.13517 3.06155 0.90598 3.13464 1.04817 -1.10740 1.10319 -2.01747 -2.83920 0.32332 -0.81087 2.35165 -2.64467 0.49170 1.37458 -1.77223 -0.66031 2.47606 -1.70252 1.43425 0.38542 -2.76100 2.54466 -0.60176 -2.82903 -0.71653 1.41583 0.29186 2.40436 -1.74647 -0.01543 3.09286 -3.13358 -0.02530 2.28401 -0.88799 0.16485 -3.00715 -1.98868 1.12250 -0.95589 1.11474 -3.06317 2.19073 -2.02182 0.08345 -3.12097 0.02975 0.01502 -3.11744 -0.00054 -3.11024 -3.13710 0.03638 1.89947 -0.20664 -2.33713 -1.22750 2.94957 0.81908 -0.03293 -2.15659 2.08361 3.11051 0.98685 -1.05614 0.00002 0.00005 -0.00004 0.00009 -0.00012 -0.00014 0.00001 -0.00001 0.00005 -0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00009 0.00000 -0.00001 -0.00003 -0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00000 -0.00003 -0.00001 -0.00002 -0.00004 -0.00002 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00002 -0.00002 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00004 -0.00003 0.00004 -0.00008 0.00001 0.00003 0.00000 0.00000 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-0.00010 -0.00002 -0.00002 0.00006 0.00005 -0.00017 -0.00001 -0.00003 0.00001 -0.00006 0.00003 0.00004 0.00000 -0.00009 0.00003 0.00001 0.00001 0.00005 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00003 0.00004 -0.00007 -0.00001 -0.00003 -0.00006 0.00001 0.00006 0.00004 -0.00002 -0.00003 0.00003 -0.00008 0.00001 -0.00002 0.00008 -0.00011 0.00011 0.00000 0.00029 -0.00006 -0.00002 -0.00015 -0.00018 0.00014 -0.00001 -0.00003 0.00003 0.00007 -0.00003 -0.00003 -0.00004 0.00009 -0.00005 0.00004 -0.00001 -0.00003 0.00004 0.00000 -0.00006 -0.00001 0.00003 0.00001 -0.00001 -0.00006 0.00007 0.00001 0.00004 -0.00005 0.00000 0.00006 -0.00006 0.00000 0.00001 -0.00004 0.00005 0.00001 -0.00003 -0.00002 0.00001 0.00001 0.00013 -0.00012 -0.00001 0.00040 0.00042 0.00049 -0.00041 -0.00040 0.00319 0.00322 0.00311 -0.00058 -0.00035 0.00017 0.00014 0.00004 0.00016 0.00013 0.00004 0.00020 0.00018 0.00008 0.00033 0.00071 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-0.00049 -0.00018 -0.00032 -0.00019 -0.00032 -0.00016 -0.00029 -0.00069 -0.00066 -0.00072 -0.00105 -0.00103 -0.00109 -0.00030 -0.00009 0.00012 0.00033 0.00088 0.00092 0.00065 0.00070 0.00089 0.00093 -0.00023 -0.00022 -0.00025 -0.00021 -0.00020 -0.00023 -0.00024 0.00026 -0.00026 0.00024 -0.00021 -0.00026 -0.00007 -0.00012 0.00037 0.00030 0.00036 0.00038 0.00031 0.00037 -0.00167 -0.00182 -0.00182 -0.00143 -0.00159 -0.00159 2.86312 2.64259 2.83582 2.64998 2.36892 2.36746 2.93065 2.90607 2.89167 2.10804 2.86480 2.09016 2.87410 2.55601 2.86969 2.10257 2.87539 2.56780 2.56405 2.06934 2.07289 2.06892 2.06711 2.09183 2.09432 2.08440 2.07272 2.06455 2.86111 2.85893 2.08839 2.07780 2.08359 2.07717 2.08555 2.08631 2.01966 2.03313 1.89505 2.05585 1.78979 2.00200 1.85412 1.84263 1.89919 1.89679 1.85950 1.93724 1.93754 1.93123 1.94587 2.17661 2.16049 1.90847 1.89640 1.85407 1.96919 1.93470 1.89710 1.98634 2.17708 2.11976 2.13146 2.03919 2.11253 2.15364 2.02061 2.10854 2.10855 2.11264 2.06154 1.93549 1.93743 1.94815 1.86519 1.88863 1.88595 2.10561 2.13091 2.04663 2.15078 1.93438 2.19793 2.15231 1.93295 2.19793 1.90777 1.94192 1.90960 1.90582 1.87320 1.92418 1.94399 1.90802 1.90779 1.91869 1.91290 1.87096 2.84925 -1.32242 0.75904 0.00533 -3.12211 -2.49636 1.63067 -0.40761 -0.00611 3.13750 1.17755 -0.90895 -3.06461 -1.13501 3.06168 0.90602 3.13484 1.04834 -1.10732 1.10352 -2.01676 -2.83892 0.32397 -0.81055 2.35235 -2.64511 0.49125 1.37419 -1.77264 -0.66078 2.47557 -1.70271 1.43393 0.38523 -2.76132 2.54450 -0.60204 -2.82971 -0.71719 1.41511 0.29080 2.40333 -1.74756 -0.01573 3.09277 -3.13347 -0.02497 2.28489 -0.88707 0.16550 -3.00645 -1.98779 1.12344 -0.95612 1.11452 -3.06343 2.19052 -2.02202 0.08322 -3.12121 0.03001 0.01476 -3.11720 -0.00075 -3.11050 -3.13718 0.03625 1.89984 -0.20634 -2.33676 -1.22712 2.94988 0.81946 -0.03460 -2.15841 2.08178 3.10907 0.98526 -1.05773 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000138 0.000024 0.008217 0.001606 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.672777e-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 R34 R35 R36 1 1 2 2 3 4 5 5 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 13 13 13 14 14 15 16 17 17 17 18 18 18 6 15 8 16 15 16 6 7 9 19 10 20 8 12 11 21 13 14 11 22 23 24 25 26 27 28 29 30 17 18 31 32 33 34 35 36 1.515 1.3984 1.5007 1.4023 1.2536 1.2528 1.5509 1.5378 1.5302 1.1155 1.516 1.106 1.5209 1.3526 1.5186 1.1126 1.5216 1.3588 1.3568 1.0951 1.0969 1.0948 1.0939 1.107 1.1083 1.103 1.0968 1.0925 1.514 1.5129 1.1051 1.0995 1.1026 1.0992 1.1036 1.104 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 6 8 6 6 6 7 7 9 1 1 1 5 5 10 5 5 8 2 2 2 7 7 11 5 5 13 6 6 11 8 8 10 7 7 24 9 9 9 26 26 27 9 9 29 1 1 3 2 2 4 15 15 15 31 31 32 16 16 16 34 34 35 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 15 16 7 9 19 9 19 19 5 10 20 10 20 20 8 12 12 7 11 21 11 21 21 13 14 14 11 22 22 10 23 23 24 25 25 26 27 28 27 28 28 29 30 30 3 17 17 4 18 18 31 32 33 32 33 33 34 35 36 35 36 36 115.7221 116.4903 108.5802 117.795 102.5473 114.7023 106.2311 105.5756 108.8167 108.676 106.5459 110.9951 111.0144 110.6464 111.4964 124.7047 123.7873 109.331 108.6593 106.2315 112.8345 110.8608 108.688 113.8093 124.7387 121.4514 122.1197 116.8385 121.0412 123.3965 115.7672 120.8131 120.8086 121.0457 118.1192 110.8932 111.0068 111.6243 106.868 108.2088 108.0566 120.6434 122.0952 117.2595 123.2302 110.8294 125.9349 123.3179 110.7465 125.9355 109.3072 111.2634 109.414 109.1924 107.3257 110.2493 111.3836 109.3211 109.3076 109.9254 109.6081 107.1987 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 15 15 15 6 6 16 16 16 8 8 7 7 7 9 9 9 19 19 19 6 6 9 9 19 19 6 6 7 7 19 19 1 1 5 5 20 20 5 5 5 12 12 12 5 5 8 8 2 2 7 7 21 21 5 5 5 14 14 14 5 5 13 13 6 6 22 22 1 1 1 3 3 3 2 2 2 4 4 1 1 1 1 1 2 2 2 2 2 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 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 15 15 15 15 15 15 16 16 16 16 16 6 6 6 15 15 8 8 8 16 16 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 12 12 12 12 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 11 11 11 11 17 17 17 17 17 17 18 18 18 18 18 5 10 20 3 17 7 11 21 4 18 1 10 20 1 10 20 1 10 20 8 12 8 12 8 12 13 14 13 14 13 14 11 22 11 22 11 22 2 11 21 2 11 21 24 25 24 25 10 23 10 23 10 23 26 27 28 26 27 28 29 30 29 30 8 23 8 23 31 32 33 31 32 33 34 35 36 34 35 163.2271 -75.793 43.4619 0.3286 -178.8608 -143.2133 93.2457 -23.5325 -0.3168 179.7858 67.4591 -52.087 -175.5917 -65.0403 175.4136 51.9089 179.6016 60.0555 -63.4492 63.2081 -115.5925 -162.6744 18.525 -46.4596 134.7398 -151.5286 28.1722 78.7579 -101.5412 -37.8331 141.8678 -97.5473 82.1762 22.0829 -158.1936 145.7983 -34.4782 -162.0914 -41.054 81.1212 16.7222 137.7596 -100.0652 -0.8839 177.2077 -179.5411 -1.4496 130.8641 -50.8782 9.4453 -172.297 -113.9429 64.3148 -54.7686 63.8701 -175.507 125.5196 -115.8417 4.7812 -178.8185 1.7048 0.8607 -178.616 -0.0307 -178.2038 -179.7428 2.0842 108.8317 -11.8395 -133.9075 -70.3308 168.998 46.93 -1.887 -123.5634 119.3819 178.2189 56.5425 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.1473999999999 AuxInfo=1/0/N:14,13,12,18,17,11,10,9,7,16,15,8,6,5,4,3,2,1/CRV:1.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1/rA:36OOO1O1CCC3CC3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s2s7;s5;s6;s8s10;s7;s9;s9;s1s3;s2s4;s15;s16;s5;s6;s8;s10;s11;s12;s12;s13;s13;s13;s14;s14;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.428777 0.000000 2.264030 6.525712 0.000000 6.355018 2.263506 8.267829 0.000000 2.444091 3.739429 3.978317 5.058657 0.000000 1.468945 4.112343 2.722970 5.647063 1.549051 0.000000 3.025644 2.407334 5.043974 3.891772 1.515805 2.523576 0.000000 3.672747 1.468121 5.589500 2.722226 2.509936 2.961073 1.517927 0.000000 2.908280 4.943936 4.084669 6.305672 1.518474 2.540038 2.552907 3.887170 0.000000 2.349394 3.510104 3.556855 4.907450 2.549397 1.505466 2.878067 2.491559 3.885118 0.000000 3.246198 2.368930 4.830343 3.618528 2.878273 2.493841 2.537050 1.504305 4.360128 1.333977 0.000000 3.743517 2.727809 5.864990 4.232577 2.538443 3.633093 1.330563 2.495408 2.946905 4.099067 3.687519 0.000000 4.266061 5.989125 4.999919 6.955412 2.537498 3.618726 3.613362 4.812140 1.497610 4.904205 5.355412 3.982647 0.000000 2.827459 5.397504 4.006016 7.056672 2.510755 3.132104 3.180188 4.606544 1.334530 4.501799 5.034552 3.185380 2.481599 0.000000 1.378009 5.761661 1.208922 7.689241 3.580525 2.441384 4.374229 5.011168 3.705376 3.290917 4.398999 5.033828 4.898482 3.397403 0.000000 5.784285 1.379135 7.832324 1.208486 4.853334 5.338592 3.516665 2.442169 6.058392 4.617825 3.337003 3.693137 6.932167 6.607638 7.116887 0.000000 2.329721 6.304512 2.440817 8.424018 4.641039 3.715205 5.137507 5.849638 4.581037 4.431298 5.351070 5.490961 5.870507 3.869144 1.488395 7.678127 0.000000 6.602845 2.329349 8.728618 2.441393 6.019290 6.425917 4.591396 3.714414 7.114604 5.695885 4.465740 4.464731 8.102654 7.454384 7.886919 1.487749 8.207821 0.000000 3.385910 4.085100 4.573192 4.910627 1.129661 2.142077 2.125042 2.678152 2.153031 2.830207 3.045095 3.215665 2.504770 3.397097 4.415439 4.979262 5.618581 6.305615 0.000000 2.108197 5.168377 2.250620 6.530542 2.202627 1.117389 3.488081 3.924079 2.807516 2.186496 3.346433 4.585273 3.548288 3.462259 2.488213 6.337829 3.944597 7.485896 2.450412 0.000000 4.587691 2.112551 6.331655 2.233360 2.962927 3.626220 2.178407 1.123343 4.301644 3.162041 2.170601 3.069788 4.913058 5.229010 5.891340 2.484522 6.845009 3.945046 2.696762 4.414026 0.000000 2.795088 4.383420 3.370327 5.706101 3.513927 2.198285 3.960246 3.497936 4.727308 1.090400 2.127596 5.153520 5.698679 5.263220 3.331632 5.426281 4.477905 6.424474 3.732068 2.480138 4.107614 0.000000 4.151450 2.568256 5.606626 3.450699 3.961973 3.501823 3.493024 2.195342 5.449222 2.131295 1.090700 4.528999 6.415994 6.101220 5.206364 3.207609 6.077980 4.214846 4.037862 4.268533 2.634371 2.507726 0.000000 3.946792 3.792900 5.923643 5.259682 2.846226 4.013882 2.131991 3.504429 2.659753 4.785238 4.592915 1.080868 3.627191 2.601116 5.083023 4.739820 5.416999 5.416604 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5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13239 0.85925 0.95186 0.88998 1.19986 1.08867 1.14475 0.38306 0.25648 0.34740 1.13239 0.85925 0.95156 0.89588 1.02888 1.20363 1.19992 0.20264 0.38974 0.40338 1.13244 0.85924 0.97299 0.83380 1.08477 1.19929 1.13067 0.33433 0.39814 0.26548 1.13245 0.85924 0.97341 0.83334 1.25377 1.08154 1.07887 0.42097 0.32023 0.25792 1.17425 0.81392 0.71696 0.71552 0.88419 0.86661 0.90467 0.01510 0.10796 0.21021 1.17442 0.81397 0.74183 0.63254 0.95151 0.83381 0.77546 0.14703 -0.00141 0.06712 1.17440 0.81391 0.75537 0.35868 0.86757 0.81033 0.90475 -0.21354 0.13989 -0.10187 1.17436 0.81393 0.74087 0.65123 0.77314 0.95264 0.86023 -0.00309 0.12306 0.12788 1.17442 0.81397 0.75664 0.35417 0.85603 0.82525 0.89232 -0.15001 0.02186 -0.07532 1.17439 0.81405 0.75330 0.50046 0.89680 0.90788 0.80937 -0.04720 0.19620 0.20238 1.17441 0.81405 0.75788 0.48854 0.94913 0.86402 0.79504 0.12944 0.01469 0.18818 1.17433 0.81409 0.74393 0.66095 0.95903 0.78666 0.91089 0.28712 0.25512 0.16944 1.17419 0.81424 0.72637 0.73408 0.91154 0.90677 0.92441 0.20910 0.20308 0.25946 1.17435 0.81408 0.74675 0.63330 0.91537 0.84264 0.89979 0.28853 0.27319 0.17656 1.17458 0.81400 0.81342 0.18269 0.76337 0.79525 0.91534 0.10782 0.08264 0.03976 1.17458 0.81402 0.81465 0.18263 0.83970 0.77175 0.86344 0.06395 0.11053 0.07106 1.17414 0.81434 0.72727 0.71021 0.94726 0.93342 0.88011 0.22458 0.21428 0.16233 1.17414 0.81434 0.72708 0.70990 0.90942 0.94689 0.90500 0.18631 0.22407 0.18779 0.50506 0.26389 0.50390 0.22064 0.49708 0.24793 0.51655 0.23807 0.51558 0.24424 0.51678 0.23369 0.51734 0.24935 0.51144 0.25365 0.51196 0.25483 0.51283 0.25429 0.52215 0.25187 0.51776 0.23112 0.50337 0.24686 0.50510 0.23506 0.50435 0.24869 0.50488 0.23202 0.50361 0.24866 0.50377 0.24859 -0.6060 0.2046 2.0304 2.1287 -102.9438 -111.1044 -103.0837 -10.1403 -1.7895 1.2594 2.7669 -5.3938 2.6269 -10.1403 -1.7895 1.2594 -82.3495 27.2660 -8.7500 -7.9211 -15.8343 42.3100 -2.3393 10.4934 32.2074 46.2993 -3611.3428 -2208.7397 -789.2834 -745.9906 -154.6977 -741.5043 29.1159 -86.5021 -28.4267 -1135.7659 -752.5201 -477.2551 -51.3410 -19.0201 -213.0330 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.1473999999999 AuxInfo=1/0/N:14,13,12,18,17,11,10,9,7,16,15,8,6,5,4,3,2,1/CRV:1.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1/rA:36OOO1O1CCC3CC3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s2s7;s5;s6;s8s10;s7;s9;s9;s1s3;s2s4;s15;s16;s5;s6;s8;s10;s11;s12;s12;s13;s13;s13;s14;s14;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.492180 0.000000 2.334175 6.202211 0.000000 6.402017 2.337930 7.799040 0.000000 2.493254 3.817207 4.251007 5.188631 0.000000 1.515003 4.182079 2.761106 5.661862 1.550922 0.000000 2.996229 2.464977 5.053712 4.111953 1.537833 2.508027 0.000000 3.715446 1.500667 5.364166 2.775681 2.528268 2.998805 1.520884 0.000000 3.135330 5.045920 4.890353 6.458645 1.530219 2.638233 2.583281 3.894781 0.000000 2.462616 3.598660 3.113283 4.782586 2.527550 1.516019 2.875794 2.532879 3.941852 0.000000 3.350513 2.452850 4.386433 3.439299 2.852162 2.515269 2.532177 1.518624 4.378963 1.356814 0.000000 3.569695 2.809234 5.847486 4.672039 2.561825 3.558312 1.352582 2.535851 2.987442 4.079089 3.707501 0.000000 4.622576 5.629019 6.320017 6.646661 2.556695 3.924502 3.301461 4.479986 1.521588 5.023913 5.221396 3.565891 0.000000 3.035117 5.929377 4.639207 7.592922 2.560792 3.097635 3.536793 4.915506 1.358817 4.578952 5.241557 3.675847 2.513805 0.000000 1.398448 5.581583 1.253551 7.442582 3.762967 2.467773 4.359307 4.884711 4.310283 3.091968 4.191137 4.932106 5.815527 3.955757 0.000000 5.830764 1.402323 7.383724 1.252776 4.959315 5.370793 3.665363 2.468977 6.201393 4.582325 3.266899 3.993531 6.573377 7.197177 6.870663 0.000000 2.398683 6.274658 2.468055 8.353681 4.863171 3.802361 5.213255 5.857280 5.189531 4.422893 5.338646 5.443399 6.706109 4.563330 1.514025 7.602962 0.000000 6.742296 2.399665 8.320286 2.466351 6.196478 6.544986 4.785724 3.795469 7.356270 5.773336 4.520578 4.785218 7.773399 8.231571 7.705646 1.512886 8.206076 0.000000 3.401786 4.080675 4.775399 4.942920 1.115520 2.097963 2.137361 2.618190 2.121942 2.666324 2.857865 3.305022 2.588984 3.327188 4.535785 4.989921 5.782780 6.373363 0.000000 2.114942 5.240677 2.488621 6.544153 2.204312 1.106049 3.483345 3.975320 2.873238 2.168901 3.355958 4.517502 4.091340 3.144153 2.590540 6.369669 4.023260 7.595338 2.458101 0.000000 4.639541 2.103171 6.180704 2.301790 2.970276 3.680851 2.180863 1.112619 4.228291 3.199640 2.151027 3.142957 4.459936 5.423635 5.815041 2.489517 6.878504 3.966834 2.656487 4.503923 0.000000 2.976666 4.467973 2.741802 5.477385 3.501892 2.235281 3.967214 3.531296 4.812933 1.095056 2.138316 5.141950 5.930361 5.309137 3.116896 5.336647 4.483659 6.463505 3.556266 2.473982 4.128195 0.000000 4.291402 2.711733 5.008046 3.123520 3.929289 3.518300 3.517201 2.226606 5.458820 2.137507 1.096924 4.608585 6.227371 6.334656 4.950285 3.103805 6.058238 4.278540 3.806634 4.253540 2.591512 2.483609 0.000000 3.667740 3.894518 5.984968 5.742045 2.807678 3.851895 2.131899 3.531525 2.650534 4.701123 4.576386 1.094820 3.218529 3.051853 4.991610 5.080641 5.353457 5.809009 3.666128 4.665556 4.096389 5.729308 5.551332 0.000000 4.349063 2.456445 6.589653 4.334530 3.555309 4.428086 2.133559 2.781895 4.076737 4.685801 4.063581 1.093862 4.538549 4.733556 5.642047 3.482870 6.020385 3.997552 4.200689 5.453887 3.350586 5.721090 4.785368 1.877238 0.000000 4.999495 5.084509 6.899741 5.980963 2.789385 4.317850 3.000645 4.098441 2.177596 5.205182 5.115389 3.074926 1.106952 3.270877 6.307957 5.909355 7.151122 7.052041 2.794100 4.713987 3.961311 6.206136 6.061283 2.863341 3.890548 0.000000 5.076336 6.007968 6.483309 6.712033 2.861642 4.097366 3.803909 4.710893 2.180023 5.059518 5.287948 4.353560 1.108264 3.219527 6.182523 6.832238 7.245264 8.149963 2.459248 4.076585 4.505651 5.873430 6.217717 4.188842 5.304334 1.779198 0.000000 5.279820 6.578488 6.945340 7.667866 3.514941 4.776677 4.234719 5.510815 2.183780 5.997926 6.268075 4.260222 1.103022 2.642027 6.396153 7.547242 7.141920 8.675778 3.654398 4.844718 5.524490 6.872710 7.294587 3.667194 5.201587 1.790272 1.789612 0.000000 4.072042 6.881630 5.533515 8.504425 3.553545 4.172714 4.471515 5.896943 2.137453 5.659867 6.308087 4.435157 2.734897 1.096829 4.874274 8.123167 5.323355 9.130680 4.199696 4.106503 6.328352 6.369317 7.402153 3.635895 5.452676 3.555618 3.459161 2.396905 0.000000 2.318642 5.925613 3.814198 7.770115 2.830979 2.835070 3.728230 5.011235 2.148833 4.306020 5.117810 3.891852 3.523364 1.092507 3.029167 7.268365 3.504695 8.223137 3.742162 2.886666 5.697722 4.914131 6.183285 3.353731 4.886521 4.199183 4.169042 3.732817 1.869303 0.000000 3.053671 7.217869 2.871244 9.292759 5.364019 4.377853 5.902395 6.699751 5.412235 5.212845 6.225903 6.081274 6.899142 4.547676 2.149425 8.572803 1.105136 9.215769 6.277502 4.382129 7.675195 5.252116 7.002546 5.818248 6.743696 7.465933 7.441167 7.188490 5.126744 3.455759 0.000000 2.438239 5.797661 3.337086 8.009379 4.729618 3.950307 4.811500 5.557404 5.004049 4.604333 5.297289 4.794281 6.474708 4.401187 2.169938 7.150625 1.099517 7.635981 5.751446 4.405755 6.614981 4.884937 6.057362 4.658508 5.268567 6.790168 7.148439 6.883337 5.141655 3.407985 1.796993 0.000000 3.213842 6.673221 2.741243 8.700627 5.704936 4.512920 5.955437 6.388478 6.190266 4.830818 5.706004 6.229092 7.709066 5.640336 2.148884 7.925610 1.102581 8.423924 6.564535 4.734404 7.434072 4.698158 6.263080 6.252930 6.695202 8.116862 8.205104 8.197365 6.420672 4.591362 1.778415 1.806598 0.000000 6.357341 2.427844 8.016867 3.341934 6.117563 6.405021 4.661786 3.928209 7.191594 5.770556 4.656303 4.450930 7.740097 7.917216 7.282798 2.170189 7.600727 1.099196 6.483426 7.493798 4.357343 6.476951 4.569832 5.395291 3.577400 7.060243 8.244575 8.578046 8.799466 7.820128 8.604121 6.940656 7.800980 0.000000 7.577413 3.155035 9.273406 2.788882 6.791358 7.329491 5.340256 4.456020 7.839769 6.651129 5.373524 5.198430 8.072694 8.768642 8.624304 2.147491 9.118685 1.103640 6.912749 8.374827 4.433068 7.402606 5.176871 6.170952 4.325775 7.239155 8.454420 8.927845 9.597691 8.865488 10.095338 8.493813 9.396861 1.803637 0.000000 7.285365 3.128118 8.625991 2.811141 6.908203 7.073290 5.589643 4.436784 8.170733 6.110476 4.857030 5.731400 8.653409 9.038826 8.115480 2.147592 8.627457 1.104008 7.031113 8.087484 4.596415 6.646510 4.376238 6.773802 5.005789 7.984305 8.960784 9.597601 9.985296 8.960520 9.680841 8.135279 8.719614 1.800429 1.776908 0.000000 0.5597915 0.2641615 0.2139819 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= 209 209 209 209 209 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 10440 NPrTT= 53082 LenC2= 9407 LenP2D= 30477. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.40D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 209 209 209 209 209 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -843.607046398039 -843.599005192014 0.008041206025 -843.856344590929 -0.257339398916 -843.179641927213 0.676702663716 -843.985109719489 -0.805467792276 -844.040647300261 -0.055537580772 -844.042683439926 -0.002036139666 -844.042748710732 -0.000065270805 -844.042757336283 -0.000008625551 -844.042799540443 -0.000042204160 -844.042799796991 -0.000000256548 -844.042799934525 -0.000000137534 -844.042800131789 -0.000000197264 -844.042800173890 -0.000000042101 -844.042800174824 -0.000000000934 -844.042800174937 -0.000000000113 -844.042800174942 -0.000000000005 -844.042800175 17 8.410473348620e+02 -4.693264595059e+03 1.647250267403e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 402653184 MDV= 127857237 LenX= 127857237 LenY= 127810140 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.38405190e-01 8.04988883e-02 7.98805841e-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 34 35 36 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.011966511 -0.006824827 0.011414900 0.003714894 0.011336578 0.011105693 0.039998985 0.024640021 -0.048821089 -0.008945402 -0.044601445 -0.052050756 0.004332458 -0.004856163 -0.007759853 0.000871445 -0.005640669 -0.010621864 -0.000985662 0.007622335 -0.019381270 0.002227645 -0.005393576 -0.000597812 -0.001929080 -0.008118002 -0.018528904 0.016343496 0.011731381 -0.007954811 -0.010439125 -0.011205377 -0.001918449 -0.002263812 -0.011094178 0.021011923 0.009714159 -0.005512266 0.001130623 0.000203017 0.012665596 0.021104759 -0.027526744 -0.013855768 0.036420035 0.002940986 0.030930964 0.038290540 -0.001137015 0.011085207 0.017467134 -0.015866232 0.001721966 0.014291463 0.000632814 0.006412335 0.006794656 -0.005604878 -0.001411822 0.004030750 -0.000900119 0.005262814 0.004168244 -0.003179235 0.003660325 -0.002271979 -0.002323194 0.002302995 -0.003490357 0.010339374 0.000780184 0.000818198 -0.010266122 -0.000776831 -0.000154672 -0.003671942 -0.004415105 -0.002624184 -0.000042341 0.001260255 -0.006438103 0.002957677 0.000242415 0.003077406 0.013702978 -0.006423081 0.002345547 -0.006666049 0.002861737 0.001641314 0.003084345 0.000302453 -0.000762932 0.000668446 -0.001397883 -0.003370726 0.001680711 0.001916376 -0.001638987 0.002442301 -0.001038557 -0.003160578 -0.000663050 -0.002792330 -0.001236075 -0.001479217 -0.001378057 -0.002329784 0.052050756 0.013470841 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -844.061564546072 -844.061558809091 0.000005736981 -844.061567023413 -0.000008214321 -844.061632455318 -0.000065431905 -844.061628486644 0.000003968674 -844.061633091734 -0.000004605090 -844.061633114578 -0.000000022845 -844.061633160904 -0.000000046326 -844.061633161966 -0.000000001062 -844.061633162136 -0.000000000170 -844.061633162203 -0.000000000067 -844.061633162200 0.000000000004 -844.061633162 12 8.399899168989e+02 -4.644734586798e+03 1.623612221432e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 402653184 MDV= 127857237 LenX= 127857237 LenY= 127810140 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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-0.00465 0.00015 -0.01600 -0.00236 -0.00292 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13247 0.85918 0.95581 0.90793 1.24217 1.03107 1.12461 0.46234 0.20157 0.34654 1.13246 0.85920 0.95526 0.90741 0.99644 1.21698 1.18795 0.19179 0.42842 0.39716 1.13253 0.85917 0.97478 0.86134 1.02473 1.23500 1.11766 0.38199 0.40005 0.26458 1.13254 0.85916 0.97591 0.85918 1.27446 1.04712 1.05452 0.43817 0.36129 0.24180 1.17427 0.81391 0.71734 0.71752 0.87599 0.85947 0.91157 0.03761 0.05402 0.18387 1.17448 0.81393 0.74260 0.64389 0.94828 0.84883 0.74217 0.14138 -0.00178 0.05594 1.17443 0.81389 0.75216 0.39766 0.85536 0.79827 0.90727 -0.19714 0.17469 -0.12671 1.17441 0.81392 0.74137 0.65702 0.76052 0.94782 0.86042 -0.00910 0.12334 0.12831 1.17448 0.81398 0.75609 0.39273 0.85373 0.87978 0.80749 -0.06217 -0.14268 0.08999 1.17442 0.81405 0.75333 0.52276 0.87875 0.90572 0.80980 -0.02716 0.17879 0.19564 1.17445 0.81406 0.75838 0.50398 0.93281 0.85164 0.80053 0.14062 0.01137 0.18214 1.17438 0.81411 0.74443 0.66787 0.95224 0.77162 0.90440 0.28437 0.26807 0.15211 1.17421 0.81427 0.72380 0.73989 0.92856 0.87769 0.91993 0.24023 0.16583 0.24483 1.17441 0.81415 0.74755 0.64411 0.88845 0.92468 0.81167 0.20663 0.25831 0.23657 1.17469 0.81403 0.81413 0.22122 0.71479 0.79429 0.91530 0.15147 0.05972 0.02407 1.17470 0.81403 0.81556 0.22099 0.83287 0.72855 0.85902 0.06167 0.13846 0.05611 1.17417 0.81434 0.72747 0.71692 0.93753 0.93831 0.87051 0.21628 0.21204 0.15680 1.17417 0.81434 0.72781 0.71511 0.89404 0.94334 0.90966 0.17724 0.21830 0.18893 0.50858 0.28041 0.50996 0.22388 0.50196 0.24460 0.51132 0.22557 0.51259 0.24522 0.51043 0.25477 0.51042 0.24848 0.50763 0.25039 0.50838 0.26677 0.51064 0.26220 0.51342 0.27359 0.51209 0.25143 0.50241 0.25168 0.50580 0.23828 0.50351 0.24856 0.50629 0.23887 0.50266 0.24845 0.50259 0.24834 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.263698 -0.273067 -0.251848 -0.244141 -0.345570 -0.109724 0.450108 -0.198028 0.436575 -0.206107 -0.169970 -0.733599 -0.829249 -0.706539 0.316294 0.298042 -0.764382 -0.762949 0.211007 0.266166 0.253445 0.263106 0.242196 0.234802 0.241098 0.241974 0.224845 0.227166 0.212997 0.236483 0.245914 0.255919 0.247933 0.254843 0.248889 0.249071 0.00000 -2.92138819e-02 -2.74470237e-01 8.90233593e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0743 -0.6976 2.2627 2.3690 -99.2743 -111.6013 -106.2229 -6.6930 -3.9250 2.9629 6.4252 -5.9018 -0.5234 -6.6930 -3.9250 2.9629 -66.5839 -24.2312 -11.9043 -10.5667 -9.3872 40.1012 3.3372 11.6261 41.7262 41.8946 -3438.4253 -2643.9373 -779.1699 -525.1607 -241.1744 -593.0962 43.3875 -174.4694 -91.7724 -1061.6132 -777.6712 -528.6471 -93.5649 -31.0765 -189.1660 0 -844.0616332 4.193E-9 3.738E-5 4.7769852,-4.3878314,-0.3891538,-4.9760876,-2.9181299,2.2028414 C01 [X(C14H18O4)] -0.0292139 -0.2744702 0.8902336 @ 0.000009406 -0.000030471 0.000015218 0.000076757 0.000086550 -0.000012934 -0.000032051 -0.000030426 0.000117309 -0.000015564 0.000063470 0.000121133 -0.000030916 0.000016218 0.000008579 -0.000022333 -0.000031724 -0.000079288 0.000015109 0.000012471 -0.000007680 0.000073818 -0.000001032 0.000011143 0.000022920 -0.000021983 0.000012153 -0.000021459 0.000018880 -0.000011853 -0.000024137 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AuxInfo=1/0/N:14,13,12,18,17,11,10,9,7,16,15,8,6,5,4,3,2,1/CRV:1.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1/rA:36OOO1O1CCC3CC3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s2s7;s5;s6;s8s10;s7;s9;s9;s1s3;s2s4;s15;s16;s5;s6;s8;s10;s11;s12;s12;s13;s13;s13;s14;s14;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000182975 EM64L-G09RevD.01 16-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C14H18O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 232.1473999999999 0 1 AuxInfo=1/0/N:14,13,12,18,17,11,10,9,7,16,15,8,6,5,4,3,2,1/CRV:1.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1/rA:36OOO1O1CCC3CC3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s2s7;s5;s6;s8s10;s7;s9;s9;s1s3;s2s4;s15;s16;s5;s6;s8;s10;s11;s12;s12;s13;s13;s13;s14;s14;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21188.inp" -scrdir="/scratch/" chk=000182975-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000182975 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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| 0.000226 0.000063 0.145862 0.028793 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.643523e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1337.0708328440 216 504 216 67 67 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 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.1473999999999 AuxInfo=1/0/N:14,13,12,18,17,11,10,9,7,16,15,8,6,5,4,3,2,1/CRV:1.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1/rA:36OOO1O1CCC3CC3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s2s7;s5;s6;s8s10;s7;s9;s9;s1s3;s2s4;s15;s16;s5;s6;s8;s10;s11;s12;s12;s13;s13;s13;s14;s14;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.492181 0.000000 2.334175 6.202211 0.000000 6.402017 2.337929 7.799039 0.000000 2.493255 3.817207 4.251007 5.188631 0.000000 1.515002 4.182080 2.761105 5.661863 1.550923 0.000000 2.996230 2.464976 5.053711 4.111953 1.537833 2.508028 0.000000 3.715447 1.500666 5.364166 2.775681 2.528269 2.998806 1.520884 0.000000 3.135330 5.045920 4.890353 6.458646 1.530219 2.638232 2.583281 3.894782 0.000000 2.462617 3.598661 3.113283 4.782586 2.527551 1.516020 2.875794 2.532880 3.941853 0.000000 3.350513 2.452850 4.386432 3.439299 2.852162 2.515270 2.532176 1.518624 4.378963 1.356814 0.000000 3.569695 2.809233 5.847486 4.672038 2.561825 3.558312 1.352582 2.535851 2.987443 4.079089 3.707500 0.000000 4.622577 5.629019 6.320017 6.646661 2.556695 3.924502 3.301461 4.479986 1.521588 5.023914 5.221396 3.565891 0.000000 3.035117 5.929376 4.639207 7.592922 2.560792 3.097634 3.536793 4.915505 1.358817 4.578952 5.241557 3.675847 2.513805 0.000000 1.398448 5.581583 1.253551 7.442582 3.762967 2.467773 4.359308 4.884711 4.310283 3.091969 4.191137 4.932107 5.815527 3.955757 0.000000 5.830765 1.402324 7.383724 1.252775 4.959315 5.370794 3.665363 2.468977 6.201393 4.582325 3.266899 3.993530 6.573377 7.197177 6.870664 0.000000 2.398682 6.274658 2.468055 8.353681 4.863171 3.802361 5.213255 5.857280 5.189531 4.422893 5.338645 5.443399 6.706109 4.563330 1.514024 7.602962 0.000000 6.742297 2.399665 8.320285 2.466350 6.196478 6.544987 4.785724 3.795468 7.356270 5.773336 4.520578 4.785217 7.773399 8.231570 7.705646 1.512886 8.206075 0.000000 3.401786 4.080675 4.775399 4.942921 1.115519 2.097963 2.137361 2.618191 2.121942 2.666325 2.857866 3.305022 2.588984 3.327188 4.535785 4.989921 5.782780 6.373364 0.000000 2.114942 5.240677 2.488620 6.544153 2.204313 1.106048 3.483345 3.975320 2.873238 2.168900 3.355957 4.517502 4.091341 3.144154 2.590540 6.369669 4.023260 7.595338 2.458102 0.000000 4.639541 2.103171 6.180703 2.301791 2.970276 3.680852 2.180863 1.112619 4.228291 3.199640 2.151027 3.142956 4.459936 5.423634 5.815041 2.489517 6.878504 3.966835 2.656487 4.503923 0.000000 2.976666 4.467974 2.741802 5.477386 3.501893 2.235282 3.967214 3.531297 4.812933 1.095056 2.138317 5.141950 5.930361 5.309137 3.116896 5.336648 4.483659 6.463505 3.556266 2.473982 4.128196 0.000000 4.291403 2.711733 5.008046 3.123520 3.929290 3.518301 3.517201 2.226606 5.458820 2.137507 1.096925 4.608585 6.227371 6.334656 4.950285 3.103805 6.058238 4.278539 3.806635 4.253540 2.591512 2.483610 0.000000 3.667740 3.894519 5.984968 5.742045 2.807679 3.851896 2.131900 3.531525 2.650535 4.701124 4.576386 1.094821 3.218529 3.051852 4.991611 5.080642 5.353457 5.809010 3.666129 4.665557 4.096389 5.729309 5.551333 0.000000 4.349063 2.456444 6.589652 4.334529 3.555309 4.428086 2.133558 2.781894 4.076737 4.685801 4.063580 1.093862 4.538549 4.733555 5.642047 3.482870 6.020384 3.997552 4.200688 5.453887 3.350586 5.721090 4.785367 1.877239 0.000000 4.999496 5.084509 6.899741 5.980963 2.789385 4.317850 3.000646 4.098441 2.177596 5.205183 5.115388 3.074927 1.106952 3.270876 6.307957 5.909355 7.151122 7.052041 2.794100 4.713988 3.961311 6.206137 6.061283 2.863341 3.890547 0.000000 5.076337 6.007968 6.483310 6.712033 2.861642 4.097366 3.803910 4.710893 2.180023 5.059519 5.287948 4.353560 1.108265 3.219527 6.182524 6.832238 7.245265 8.149963 2.459248 4.076586 4.505651 5.873431 6.217718 4.188843 5.304334 1.779198 0.000000 5.279820 6.578488 6.945340 7.667866 3.514940 4.776677 4.234719 5.510815 2.183780 5.997927 6.268074 4.260222 1.103022 2.642027 6.396154 7.547242 7.141921 8.675778 3.654398 4.844719 5.524489 6.872710 7.294587 3.667194 5.201586 1.790272 1.789613 0.000000 4.072042 6.881630 5.533515 8.504425 3.553544 4.172713 4.471515 5.896943 2.137452 5.659867 6.308086 4.435157 2.734897 1.096830 4.874275 8.123167 5.323355 9.130680 4.199696 4.106504 6.328352 6.369317 7.402154 3.635894 5.452676 3.555618 3.459162 2.396905 0.000000 2.318641 5.925613 3.814197 7.770115 2.830979 2.835069 3.728230 5.011235 2.148833 4.306020 5.117809 3.891852 3.523364 1.092507 3.029167 7.268365 3.504695 8.223137 3.742161 2.886665 5.697721 4.914131 6.183285 3.353731 4.886521 4.199183 4.169042 3.732818 1.869303 0.000000 3.053670 7.217869 2.871243 9.292758 5.364019 4.377852 5.902395 6.699751 5.412235 5.212845 6.225902 6.081274 6.899141 4.547676 2.149425 8.572803 1.105136 9.215769 6.277502 4.382128 7.675194 5.252116 7.002546 5.818248 6.743695 7.465932 7.441167 7.188490 5.126744 3.455759 0.000000 2.438240 5.797662 3.337086 8.009380 4.729619 3.950307 4.811500 5.557405 5.004050 4.604334 5.297290 4.794282 6.474708 4.401188 2.169938 7.150626 1.099517 7.635981 5.751447 4.405756 6.614981 4.884938 6.057363 4.658508 5.268567 6.790168 7.148440 6.883337 5.141655 3.407985 1.796993 0.000000 3.213841 6.673221 2.741243 8.700627 5.704936 4.512920 5.955437 6.388478 6.190266 4.830818 5.706004 6.229092 7.709066 5.640336 2.148883 7.925610 1.102581 8.423923 6.564535 4.734403 7.434072 4.698159 6.263080 6.252929 6.695201 8.116862 8.205104 8.197365 6.420672 4.591362 1.778415 1.806598 0.000000 6.357343 2.427845 8.016867 3.341934 6.117564 6.405022 4.661786 3.928209 7.191595 5.770557 4.656303 4.450930 7.740098 7.917216 7.282798 2.170190 7.600727 1.099196 6.483427 7.493798 4.357344 6.476952 4.569833 5.395291 3.577400 7.060243 8.244575 8.578047 8.799466 7.820128 8.604121 6.940657 7.800980 0.000000 7.577413 3.155035 9.273406 2.788881 6.791358 7.329491 5.340255 4.456019 7.839769 6.651129 5.373524 5.198430 8.072693 8.768641 8.624304 2.147490 9.118685 1.103640 6.912749 8.374826 4.433068 7.402606 5.176870 6.170952 4.325775 7.239155 8.454420 8.927845 9.597691 8.865488 10.095337 8.493813 9.396861 1.803637 0.000000 7.285365 3.128119 8.625990 2.811141 6.908204 7.073291 5.589643 4.436784 8.170733 6.110476 4.857030 5.731400 8.653410 9.038826 8.115480 2.147593 8.627457 1.104008 7.031114 8.087484 4.596416 6.646511 4.376238 6.773803 5.005789 7.984305 8.960784 9.597601 9.985296 8.960520 9.680841 8.135280 8.719614 1.800429 1.776908 0.000000 C14H18O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.1473999999999 AuxInfo=1/0/N:14,13,12,18,17,11,10,9,7,16,15,8,6,5,4,3,2,1/CRV:1.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1/rA:36OOO1O1CCC3CC3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s2s7;s5;s6;s8s10;s7;s9;s9;s1s3;s2s4;s15;s16;s5;s6;s8;s10;s11;s12;s12;s13;s13;s13;s14;s14;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5597914 0.2641615 0.2139819 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= 10440 NPrTT= 53082 LenC2= 9407 LenP2D= 30477. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.40D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 208 208 209 209 209 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -843.632265788795 -843.528973192254 0.103292596540 -843.827258665735 -0.298285473481 -843.901592043671 -0.074333377935 -844.050620546231 -0.149028502561 -844.060653872755 -0.010033326524 -844.061220044743 -0.000566171988 -844.061568748036 -0.000348703293 -844.061583963264 -0.000015215228 -844.061587754579 -0.000003791315 -844.061673287071 -0.000085532492 -844.061673595367 -0.000000308296 -844.061673528772 0.000000066595 -844.061673737369 -0.000000208598 -844.061673758915 -0.000000021545 -844.061673759983 -0.000000001068 -844.061673760042 -0.000000000060 -844.061673760052 -0.000000000010 -844.061673760 18 8.399899534158e+02 -4.644734638164e+03 1.623612178144e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905356. IVT= 161542 IEndB= 161542 NGot= 402653184 MDV= 127856877 LenX= 127856877 LenY= 127809780 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= 23436 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279754423. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 9.98D-15 1.00D-09 XBig12= 2.82D+02 6.73D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 9.98D-15 1.00D-09 XBig12= 1.23D+02 2.46D+00. 108 vectors produced by pass 2 Test12= 9.98D-15 1.00D-09 XBig12= 3.81D-01 5.58D-02. 108 vectors produced by pass 3 Test12= 9.98D-15 1.00D-09 XBig12= 1.58D-04 1.26D-03. 67 vectors produced by pass 4 Test12= 9.98D-15 1.00D-09 XBig12= 1.93D-08 1.27D-05. 3 vectors produced by pass 5 Test12= 9.98D-15 1.00D-09 XBig12= 2.20D-12 1.52D-07. 2 vectors produced by pass 6 Test12= 9.98D-15 1.00D-09 XBig12= 7.81D-16 2.66D-09. InvSVY: IOpt=1 It= 1 EMax= 3.65D-15 Solved reduced A of dimension 504 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 202.002 4.231 144.736 -5.234 5.051 141.339 330.030 25.242 217.321 -18.375 16.504 287.000 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2537.800S 2017-10-16T11:23:27.000+02:00 -18.81194 -18.80646 -18.76621 -18.76045 -10.03716 -10.03162 -9.97428 -9.97249 -9.92891 -9.92276 -9.92173 -9.91924 -9.91687 -9.91332 -9.90943 -9.89229 -9.89006 -9.88659 -1.01234 -1.00674 -0.93620 -0.92955 -0.78943 -0.73516 -0.71673 -0.69167 -0.68949 -0.66571 -0.62469 -0.61868 -0.59097 -0.53862 -0.53296 -0.50530 -0.48459 -0.45626 -0.45114 -0.44365 -0.43930 -0.43349 -0.41633 -0.41440 -0.41022 -0.40485 -0.39859 -0.38888 -0.37566 -0.37242 -0.36659 -0.36410 -0.36077 -0.34807 -0.33752 -0.33318 -0.33255 -0.32873 -0.31874 -0.31555 -0.29830 -0.29275 -0.26825 -0.25711 -0.24179 -0.23774 -0.22766 -0.22102 -0.22025 -0.05792 -0.05015 -0.04682 -0.02723 -0.02251 0.05237 0.06697 0.08946 0.09423 0.09737 0.10508 0.11360 0.11781 0.12189 0.12513 0.12668 0.13498 0.13631 0.13788 0.14297 0.14937 0.15494 0.15829 0.16410 0.17029 0.17394 0.17604 0.18245 0.18620 0.19247 0.19564 0.20252 0.21219 0.22272 0.23045 0.23881 0.24420 0.25010 0.25471 0.25705 0.26318 0.26470 0.27080 0.27726 0.28217 0.29278 0.30476 0.31176 0.31607 0.32516 0.33665 0.35379 0.35451 0.36192 0.37391 0.37885 0.38321 0.39762 0.39959 0.40840 0.41727 0.43039 0.43887 0.44499 0.45269 0.47822 0.48069 0.48913 0.49872 0.50526 0.52368 0.53310 0.53707 0.55954 0.56969 0.57941 0.58744 0.59923 0.61158 0.61694 0.62974 0.63822 0.65707 0.67185 0.70260 0.71757 0.73321 0.74082 0.78404 0.81461 0.83462 0.84202 0.85792 0.86689 0.87201 0.88306 0.90058 0.91197 0.91346 0.94345 0.96147 0.97159 0.98019 1.02024 1.02998 1.03597 1.05419 1.05837 1.06356 1.07220 1.09268 1.10077 1.11611 1.11958 1.14191 1.17200 1.18514 1.21472 1.21751 1.23333 1.25938 1.27979 1.30499 1.30988 1.34827 1.41884 1.45079 1.65025 1.65458 1.74195 1.76045 22.34193 22.36461 22.38513 22.49241 22.52378 22.58120 22.59829 22.60370 22.61714 22.63495 22.69756 22.70723 22.71307 22.71682 41.51211 41.51764 41.52438 41.52647 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.263619 -0.273119 -0.251770 -0.244170 -0.345650 -0.109507 0.449983 -0.197782 0.436538 -0.206310 -0.170044 -0.733442 -0.829225 -0.706517 0.316007 0.298087 -0.764208 -0.762981 0.211013 0.266172 0.253383 0.263161 0.242214 0.234776 0.241078 0.241977 0.224856 0.227165 0.212983 0.236455 0.245886 0.255884 0.247895 0.254863 0.248892 0.249077 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O C C C C C C C C C C C C C C -0.263619 -0.273119 -0.251770 -0.244170 -0.134638 0.156666 0.449983 0.055601 0.436538 0.056850 0.072170 -0.257587 -0.135226 -0.257079 0.316007 0.298087 -0.014543 -0.010149 0.00000 7.89030527e-02 2.20600795e-01 9.02316164e-01 2.02002081e+02 4.23109543e+00 1.44736026e+02 -5.23442550e+00 5.05054251e+00 1.41338746e+02 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