Gaussian 09 GINC-KIMIK2069 CBGUSER 000069418 EM64L-G09RevD.01 3-Jun-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 184.14919999999995 0 1 AuxInfo=1/0/N:13,15,11,14,9,7,5,3,2,4,6,8,10,12,1/CRV:14.3,15.1/rA:43O1CCCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s1s10;s11;s12;s14;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31857.inp" -scrdir="/scratch/" chk=000069418.chk nprocshared=4 mem=3GB #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 000069418 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 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 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R37 R38 R39 R40 R41 R42 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 13 13 14 14 14 15 15 15 12 3 4 16 17 5 18 19 6 20 21 7 22 23 8 24 25 9 26 27 10 28 29 11 30 31 12 32 33 13 34 35 14 36 37 38 15 39 40 41 42 43 1.2314 1.5309 1.5315 1.0972 1.0971 1.5308 1.0964 1.0965 1.5306 1.097 1.0972 1.5319 1.097 1.097 1.5321 1.0964 1.0966 1.5318 1.0976 1.0975 1.5256 1.0974 1.0975 1.5288 1.097 1.0972 1.5176 1.0956 1.0956 1.5211 1.0961 1.0959 1.5191 1.0947 1.0945 1.0947 1.5184 1.0949 1.0948 1.0951 1.0951 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 3 3 3 4 4 16 2 2 2 5 5 18 2 2 2 6 6 20 3 3 3 7 7 22 4 4 4 8 8 24 5 5 5 9 9 26 6 6 6 10 10 28 7 7 7 11 11 30 8 8 8 12 12 32 9 9 9 13 13 34 1 1 10 11 11 11 36 36 37 12 12 12 15 15 39 14 14 14 41 41 42 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 4 16 17 16 17 17 5 18 19 18 19 19 6 20 21 20 21 21 7 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 10 28 29 28 29 29 11 30 31 30 31 31 12 32 33 32 33 33 13 34 35 34 35 35 10 14 14 36 37 38 37 38 38 15 39 40 39 40 40 41 42 43 42 43 43 113.4496 109.315 109.1658 108.9038 109.0349 106.7544 111.1054 109.6715 109.5277 109.6772 109.551 107.2254 113.4484 109.0153 108.9196 109.2857 109.2017 106.7526 113.4555 109.1547 109.5288 108.9137 108.8084 106.7612 111.1274 109.6297 109.5242 109.6592 109.5849 107.2324 115.8536 108.6944 108.4432 108.3675 108.7773 106.2953 112.5592 109.4381 109.2525 109.3532 109.5361 106.5195 113.4651 109.1165 108.6249 109.4478 109.2444 106.7191 113.0449 109.6904 109.9096 107.8592 107.7392 108.4701 111.3787 109.8221 109.7689 109.0565 109.4618 107.2584 120.5962 122.4332 116.9678 110.9808 110.2404 111.0279 108.0934 108.3254 108.0671 112.4758 108.144 108.1753 109.6494 109.5634 108.7499 111.0594 111.0611 110.3711 107.8309 108.2059 108.1991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 4 4 4 16 16 16 17 17 17 3 3 3 16 16 16 17 17 17 2 2 2 18 18 18 19 19 19 2 2 2 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 8 8 32 32 33 33 9 9 9 34 34 34 35 35 35 1 1 1 10 10 10 12 12 12 39 39 39 40 40 40 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 5 18 19 5 18 19 5 18 19 6 20 21 6 20 21 6 20 21 7 22 23 7 22 23 7 22 23 8 24 25 8 24 25 8 24 25 9 26 27 9 26 27 9 26 27 10 28 29 10 28 29 10 28 29 11 30 31 11 30 31 11 30 31 12 32 33 12 32 33 12 32 33 13 34 35 13 34 35 13 34 35 1 14 1 14 1 14 36 37 38 36 37 38 36 37 38 15 39 40 15 39 40 41 42 43 41 42 43 41 42 43 179.1086 -59.4728 57.9445 57.3569 178.7755 -63.8072 -59.0796 62.3389 179.7562 178.947 -59.0296 57.1006 -59.0721 62.9514 179.0816 57.0622 179.0857 -64.7841 -178.5267 59.8211 -56.7379 60.0581 -61.5941 -178.1531 -57.3762 -179.0284 64.4126 -179.4609 59.1569 -58.2424 58.6662 -62.7161 179.8847 -57.7719 -179.1542 63.4466 -176.4493 -54.1985 60.9584 -54.6625 67.5882 -177.2549 61.361 -176.3883 -61.2314 178.8545 57.0418 -59.2312 -59.7805 178.4067 62.1338 57.6715 -64.1412 179.5859 -177.6583 60.0245 -55.9587 59.9178 -62.3993 -178.3825 -55.2425 -177.5597 66.4571 179.2749 -60.3136 58.862 -58.8643 61.5472 -179.2772 57.5213 177.9328 -62.8916 176.2854 55.367 -62.3218 -61.5813 177.5002 59.8115 54.9322 -65.9862 176.325 -2.2579 177.1526 -123.7082 55.7022 119.3852 -61.2043 60.0755 179.8053 -60.4673 -178.559 -58.8292 60.8982 -61.496 58.2338 177.9611 0.1853 -121.0479 121.3321 -179.2135 59.5533 -58.0667 59.9689 -60.0241 179.9761 -179.6624 60.3447 -59.6552 -60.3803 179.6267 59.6269 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 244 258 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 43 43 43 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= 10731 NPrTT= 52402 LenC2= 8057 LenP2D= 25235. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.15D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 244 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00107 0.00273 0.00343 0.00345 0.00349 0.00356 0.00360 0.00362 0.00378 0.00440 0.00490 0.00525 0.00528 0.02625 0.03438 0.03446 0.03447 0.03448 0.03452 0.03456 0.03478 0.03519 0.03544 0.03845 0.03921 0.04586 0.04801 0.04803 0.04804 0.04807 0.04810 0.04821 0.04844 0.04872 0.05015 0.05297 0.05533 0.05612 0.05623 0.05680 0.08343 0.08391 0.08442 0.08454 0.08459 0.08462 0.08463 0.08474 0.08480 0.09512 0.09770 0.12209 0.12248 0.12276 0.12282 0.12296 0.12298 0.12300 0.12301 0.12308 0.13033 0.13330 0.15956 0.15977 0.16001 0.16016 0.16028 0.16211 0.20988 0.21766 0.21886 0.21900 0.21906 0.21908 0.21909 0.21913 0.21965 0.22010 0.23740 0.24654 0.25512 0.29037 0.29214 0.29255 0.29284 0.29335 0.29365 0.29544 0.29693 0.29868 0.30359 0.30504 0.30617 0.33319 0.33829 0.33892 0.33959 0.33985 0.33992 0.33994 0.34001 0.34012 0.34013 0.34016 0.34026 0.34052 0.34062 0.34077 0.34080 0.34084 0.34110 0.34128 0.34185 0.34189 0.34219 0.34233 0.34241 0.34271 0.34302 0.34306 0.34634 0.36066 0.88533 RFO step: Lambda=-2.65795088D-09. 1 2 0.00032879 0.00000010 0.00000004 0.00000001 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 R37 R38 R39 R40 R41 R42 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 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 2.38074 2.92031 2.92010 2.09835 2.09833 2.92040 2.09805 2.09802 2.92035 2.09759 2.09763 2.92055 2.09822 2.09824 2.91880 2.09897 2.09895 2.92050 2.09823 2.09821 2.90978 2.09194 2.09172 2.92145 2.09829 2.09830 2.89741 2.09967 2.10008 2.91807 2.09625 2.09628 2.89952 2.09107 2.08947 2.09108 2.90663 2.09793 2.09831 2.08506 2.08522 2.08749 1.97784 1.90664 1.90661 1.90748 1.90735 1.85383 1.97869 1.90694 1.90689 1.90686 1.90686 1.85341 1.97860 1.90745 1.90741 1.90641 1.90654 1.85324 1.97842 1.90695 1.90704 1.90684 1.90685 1.85358 1.97158 1.90479 1.90482 1.91251 1.91243 1.85398 1.97904 1.90691 1.90690 1.90669 1.90668 1.85342 1.96534 1.91851 1.91893 1.90636 1.90591 1.84486 1.97826 1.90810 1.90814 1.90583 1.90587 1.85349 1.99597 1.92884 1.92689 1.88706 1.88471 1.83252 1.97220 1.90478 1.90473 1.91213 1.91221 1.85404 2.12839 2.12465 2.03014 1.93653 1.94745 1.93650 1.88148 1.87762 1.88147 1.98813 1.88409 1.88168 1.93532 1.93349 1.83362 1.93456 1.93522 1.93310 1.86757 1.89599 1.89553 -3.14010 -1.00889 1.01192 1.01188 -3.14009 -1.11929 -1.00909 1.12212 -3.14026 -3.13953 -1.00859 1.01258 -1.00880 1.12214 -3.13988 1.01306 -3.13919 -1.11802 -3.14127 1.01090 -1.01019 1.01066 -1.12035 -3.14144 -1.01009 -3.14110 1.12099 -3.13827 1.01285 -1.00630 1.01339 -1.11867 -3.13782 -1.00671 -3.13878 1.12526 3.14153 -1.01045 1.01035 -1.01059 1.12062 3.14143 1.01034 3.14154 -1.12084 -3.13877 1.01464 -1.00927 -1.01104 -3.14081 1.11846 1.01671 -1.11306 -3.13698 3.14137 1.01094 -1.01130 1.01004 -1.12039 3.14056 -1.01052 -3.14095 1.12000 -3.14139 -1.00733 1.01231 -1.00477 1.12929 -3.13425 1.00495 3.13901 -1.12453 3.14136 1.00937 -1.00978 -1.01013 3.14107 1.12192 1.00958 -1.12241 -3.14156 -0.01902 3.12233 -2.17571 0.96564 2.13336 -1.00848 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0.00003 -0.00004 -0.00005 -0.00001 0.00001 0.00000 0.00004 0.00000 -0.00010 -0.00008 -0.00011 -0.00009 -0.00008 -0.00010 -0.00009 -0.00008 -0.00010 -0.00025 -0.00026 -0.00026 -0.00026 -0.00027 -0.00027 -0.00025 -0.00026 -0.00027 0.00029 0.00028 0.00029 0.00027 0.00027 0.00028 0.00031 0.00030 0.00031 -0.00025 -0.00027 -0.00026 -0.00025 -0.00027 -0.00026 -0.00023 -0.00025 -0.00025 0.00031 0.00031 0.00033 0.00032 0.00032 0.00034 0.00033 0.00033 0.00035 0.00002 0.00002 0.00002 0.00003 0.00004 0.00003 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00018 0.00006 0.00009 0.00018 0.00005 0.00009 0.00018 0.00005 0.00009 -0.00012 -0.00014 -0.00010 -0.00012 -0.00014 -0.00011 -0.00013 -0.00014 -0.00011 0.00070 0.00057 0.00075 0.00063 0.00082 0.00070 -0.00034 -0.00034 -0.00032 -0.00032 -0.00033 -0.00030 -0.00033 -0.00034 -0.00032 -0.00034 -0.00046 -0.00038 -0.00022 -0.00033 -0.00026 -0.00053 -0.00050 -0.00051 -0.00046 -0.00043 -0.00043 -0.00044 -0.00041 -0.00041 2.38070 2.92029 2.92007 2.09835 2.09834 2.92040 2.09806 2.09803 2.92034 2.09760 2.09763 2.92054 2.09823 2.09824 2.91878 2.09898 2.09895 2.92050 2.09823 2.09820 2.90975 2.09193 2.09172 2.92145 2.09829 2.09830 2.89746 2.09969 2.10007 2.91807 2.09625 2.09628 2.89955 2.09107 2.08946 2.09108 2.90662 2.09793 2.09833 2.08505 2.08522 2.08747 1.97780 1.90664 1.90662 1.90750 1.90737 1.85382 1.97873 1.90694 1.90689 1.90685 1.90685 1.85340 1.97860 1.90747 1.90742 1.90640 1.90655 1.85323 1.97841 1.90696 1.90703 1.90684 1.90687 1.85357 1.97159 1.90480 1.90483 1.91252 1.91241 1.85397 1.97902 1.90692 1.90690 1.90670 1.90666 1.85343 1.96535 1.91850 1.91893 1.90635 1.90590 1.84486 1.97826 1.90810 1.90814 1.90582 1.90588 1.85349 1.99595 1.92886 1.92698 1.88695 1.88474 1.83249 1.97222 1.90478 1.90471 1.91214 1.91222 1.85402 2.12841 2.12467 2.03011 1.93652 1.94744 1.93651 1.88150 1.87761 1.88149 1.98812 1.88411 1.88160 1.93541 1.93351 1.83359 1.93452 1.93521 1.93312 1.86757 1.89603 1.89553 -3.14019 -1.00897 1.01181 1.01179 -3.14017 -1.11939 -1.00918 1.12204 -3.14036 -3.13978 -1.00885 1.01232 -1.00906 1.12187 -3.14015 1.01281 -3.13945 -1.11828 -3.14099 1.01119 -1.00990 1.01093 -1.12008 -3.14116 -1.00978 -3.14080 1.12130 -3.13852 1.01258 -1.00655 1.01314 -1.11894 -3.13808 -1.00695 -3.13903 1.12502 -3.14135 -1.01014 1.01069 -1.01027 1.12094 -3.14142 1.01066 -3.14131 -1.12049 -3.13876 1.01466 -1.00926 -1.01101 -3.14078 1.11849 1.01672 -1.11305 -3.13697 3.14137 1.01095 -1.01129 1.01004 -1.12038 3.14056 -1.01053 -3.14095 1.11999 -3.14121 -1.00728 1.01241 -1.00459 1.12934 -3.13416 1.00513 3.13906 -1.12444 3.14124 1.00924 -1.00988 -1.01025 3.14093 1.12181 1.00946 -1.12255 3.14152 -0.01832 3.12290 -2.17495 0.96627 2.13418 -1.00778 1.04271 3.14118 -1.04356 -3.11259 -1.01413 1.08431 -1.08513 1.01333 3.11178 -0.01793 -2.17549 2.13532 3.12403 0.96647 -1.00591 1.03123 -1.04034 3.13712 -3.12245 1.08916 -1.01656 -1.09355 3.11807 1.01235 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000002 0.001967 0.000329 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.834791e-09 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 R37 R38 R39 R40 R41 R42 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 13 13 14 14 14 15 15 15 12 3 4 16 17 5 18 19 6 20 21 7 22 23 8 24 25 9 26 27 10 28 29 11 30 31 12 32 33 13 34 35 14 36 37 38 15 39 40 41 42 43 1.2598 1.5454 1.5453 1.1104 1.1104 1.5454 1.1102 1.1102 1.5454 1.11 1.11 1.5455 1.1103 1.1103 1.5446 1.1107 1.1107 1.5455 1.1103 1.1103 1.5398 1.107 1.1069 1.546 1.1104 1.1104 1.5332 1.1111 1.1113 1.5442 1.1093 1.1093 1.5344 1.1065 1.1057 1.1066 1.5381 1.1102 1.1104 1.1034 1.1035 1.1046 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 3 3 3 4 4 16 2 2 2 5 5 18 2 2 2 6 6 20 3 3 3 7 7 22 4 4 4 8 8 24 5 5 5 9 9 26 6 6 6 10 10 28 7 7 7 11 11 30 8 8 8 12 12 32 9 9 9 13 13 34 1 1 10 11 11 11 36 36 37 12 12 12 15 15 39 14 14 14 41 41 42 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 4 16 17 16 17 17 5 18 19 18 19 19 6 20 21 20 21 21 7 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 10 28 29 28 29 29 11 30 31 30 31 31 12 32 33 32 33 33 13 34 35 34 35 35 10 14 14 36 37 38 37 38 38 15 39 40 39 40 40 41 42 43 42 43 43 113.3216 109.2423 109.2406 109.2908 109.2831 106.2164 113.3704 109.2597 109.2567 109.2552 109.2553 106.1928 113.3654 109.2891 109.2866 109.2294 109.2367 106.1826 113.3553 109.2605 109.2656 109.2539 109.2543 106.2021 112.9632 109.1366 109.1383 109.5787 109.5739 106.2252 113.3907 109.2581 109.2571 109.2452 109.2445 106.1934 112.6055 109.9223 109.9464 109.2261 109.2006 105.7026 113.3462 109.3262 109.3282 109.1957 109.1985 106.1971 114.3606 110.5144 110.4025 108.1204 107.9862 104.9957 112.9987 109.1359 109.1327 109.557 109.5614 106.2285 121.9477 121.7337 116.3186 110.9552 111.5807 110.9535 107.801 107.5795 107.8 113.9115 107.9505 107.8125 110.8859 110.7807 105.0588 110.8422 110.8797 110.7587 107.0039 108.6323 108.6058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 4 4 4 16 16 16 17 17 17 3 3 3 16 16 16 17 17 17 2 2 2 18 18 18 19 19 19 2 2 2 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 8 8 32 32 33 33 9 9 9 34 34 34 35 35 35 1 1 1 10 10 10 12 12 12 39 39 39 40 40 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 5 18 19 5 18 19 5 18 19 6 20 21 6 20 21 6 20 21 7 22 23 7 22 23 7 22 23 8 24 25 8 24 25 8 24 25 9 26 27 9 26 27 9 26 27 10 28 29 10 28 29 10 28 29 11 30 31 11 30 31 11 30 31 12 32 33 12 32 33 12 32 33 13 34 35 13 34 35 13 34 35 1 14 1 14 1 14 36 37 38 36 37 38 36 37 38 15 39 40 15 39 40 41 42 43 41 42 43 41 42 -179.9144 -57.8052 57.9785 57.9767 -179.9141 -64.1304 -57.8166 64.2926 -179.9237 -179.882 -57.7881 58.0164 -57.8001 64.2938 -179.9017 58.0439 -179.8622 -64.0576 -179.9818 57.9204 -57.8797 57.9065 -64.1913 -179.9914 -57.8739 -179.9717 64.2282 -179.8098 58.032 -57.6565 58.063 -64.0952 -179.7837 -57.6804 -179.8386 64.4729 -180.0037 -57.8947 57.889 -57.9023 64.2068 -180.0095 57.888 -180.003 -64.2193 -179.8384 58.1348 -57.8271 -57.9285 -179.9552 64.0828 58.2529 -63.7738 -179.7358 179.9874 57.9228 -57.943 57.8712 -64.1934 179.9408 -57.8983 -179.9629 64.1713 -179.9886 -57.7159 58.0012 -57.5692 64.7036 -179.5793 57.5793 179.852 -64.4308 179.9866 57.8327 -57.8562 -57.8761 179.97 64.2811 57.8448 -64.3091 180.002 -1.0897 178.8964 -124.6588 55.3274 122.2325 -57.7814 59.7624 179.9956 -59.7736 -178.32 -58.0868 62.1439 -62.1543 58.0789 178.3097 -1.0076 -124.6201 122.3665 179.0063 55.3938 -57.6197 59.1156 -59.5782 179.7729 -178.8771 62.429 -58.2199 -62.6307 178.6755 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 184.14919999999995 AuxInfo=1/0/N:13,15,11,14,9,7,5,3,2,4,6,8,10,12,1/CRV:14.3,15.1/rA:43O1CCCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s1s10;s11;s12;s14;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.618766 0.000000 7.646790 1.530940 0.000000 5.146107 1.531463 2.560307 0.000000 9.052541 2.524862 1.530809 3.907771 0.000000 4.286352 2.560023 3.930575 1.530621 5.084626 0.000000 10.189180 3.908198 2.560685 5.119597 1.531943 6.440393 0.000000 2.763409 3.908978 5.085872 2.525979 6.400051 1.532080 7.645566 0.000000 11.594830 5.120750 3.953251 6.468865 2.596105 7.680359 1.531777 8.980401 0.000000 2.391968 5.102354 6.425479 3.894780 7.627136 2.543241 8.963292 1.525590 10.222658 0.000000 12.727380 6.439320 5.118562 7.678218 3.952006 8.987292 2.558967 10.204144 1.528751 11.516987 0.000000 1.231368 6.415380 7.623826 5.064247 8.924931 3.902973 10.183789 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7.028706 10.466269 10.322791 5.158066 5.440030 11.945410 11.819811 4.775435 4.457093 13.022800 12.907908 3.091482 2.574737 14.363130 14.466491 15.620321 16.464259 15.524046 0.000000 3.148506 7.818266 9.196757 6.679999 10.380973 5.275807 11.742658 4.250751 12.952234 2.823497 14.302272 2.151638 15.520771 1.110379 2.193321 7.946297 7.738294 9.282037 9.457047 7.034220 6.796118 10.320505 10.477959 5.465994 5.158073 11.809593 11.947333 4.426501 4.782394 12.905532 13.031925 2.572819 3.146743 14.467719 14.354165 15.521773 16.463002 15.627506 1.762380 0.000000 2.793454 9.223097 10.400432 7.838440 11.767442 6.708067 12.970904 5.300104 14.325930 4.288011 15.545640 2.839315 16.886052 2.188808 1.103365 9.483079 9.319048 10.338940 10.488459 7.954354 7.756666 11.842179 11.972813 7.061963 6.842305 12.921633 13.041323 5.174019 5.460746 14.389119 14.496882 4.482161 4.808858 15.601427 15.501585 16.977457 17.744787 17.069218 3.112936 2.561399 0.000000 2.812099 9.223849 10.405694 7.843693 11.769508 6.706313 12.976403 5.306016 14.328776 4.281257 15.551326 2.843466 16.889421 2.189348 1.103451 9.312828 9.483881 10.498257 10.345523 7.763684 7.966451 11.973907 11.840052 6.828063 7.061799 13.050722 12.927899 5.481119 5.180217 14.498839 14.388556 4.803045 4.455700 15.507940 15.610400 17.072031 17.749974 16.977783 2.562163 3.112556 1.774009 0.000000 3.932990 9.933588 11.237553 8.660344 12.515763 7.352008 13.817347 6.094014 15.098604 4.787924 16.398444 3.527409 17.675165 2.188720 1.104649 10.014217 10.010868 11.325309 11.329494 8.779460 8.773650 12.576751 12.580311 7.461693 7.457996 13.888813 13.891923 6.248627 6.255447 15.150915 15.153973 4.928421 4.937095 16.458311 16.455628 17.759196 18.585093 17.761690 2.534153 2.531434 1.793456 1.793228 0.000000 4.3392777 0.0848917 0.0838321 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= 186 186 186 186 187 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 10731 NPrTT= 52402 LenC2= 7996 LenP2D= 24980. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.21D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 186 186 186 187 187 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -624.146985780619 -624.327886381030 -0.180900600411 -624.541124093916 -0.213237712886 -623.747102790670 0.794021303247 -624.555940696845 -0.808837906176 -624.640953089379 -0.085012392534 -624.641690696761 -0.000737607382 -624.641792128084 -0.000101431323 -624.642221099952 -0.000428971868 -624.642220865571 0.000000234382 -624.642221249730 -0.000000384159 -624.642221277935 -0.000000028205 -624.642221287231 -0.000000009296 -624.642221287350 -0.000000000119 -624.642221287345 0.000000000005 -624.642221287 15 6.220282216420e+02 -3.285882336059e+03 1.121779243371e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886365. IVT= 148416 IEndB= 148416 NGot= 402653184 MDV= 175201588 LenX= 175201588 LenY= 175158711 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.51554839e-02 1.08376984e+00 2.95478015e-02 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 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 1 1 1 1 1 1 1 1 1 1 -0.003577995 -0.042232770 -0.001366046 -0.003368202 -0.004377262 0.000209973 0.000576004 0.007165302 -0.001538409 0.003017656 0.004246038 0.000163703 0.006539196 -0.002158492 0.001237573 -0.001444689 -0.006763750 0.000734541 -0.000326237 -0.003291607 0.001063094 0.001697785 0.002914161 -0.001053976 -0.007415584 -0.001117656 -0.001633447 0.000770541 -0.005741109 0.000369570 -0.002490360 0.003550668 -0.000170303 0.003613366 0.029578255 0.001828419 0.005775059 -0.002233283 0.000516512 -0.000531297 -0.007332356 -0.000449681 -0.006452992 -0.002031264 -0.000017179 0.001009994 0.005218510 -0.006231841 0.000547996 0.005831036 0.005833680 -0.000137254 -0.005231742 0.006251201 -0.000158959 -0.006071429 -0.005721848 -0.000714834 -0.005701762 -0.005738437 -0.000876275 -0.005341400 0.006078075 -0.000486358 0.006144850 0.005995341 -0.000850317 0.005549015 -0.006270504 0.000608072 0.005726021 -0.006424440 0.000765756 0.006166644 0.006017548 -0.000684500 -0.006170994 0.006131360 0.000306171 -0.005793640 -0.006268257 -0.000506672 -0.004466941 0.004002812 -0.000957242 -0.004568334 -0.003527929 0.000974234 0.005440100 0.006308733 0.001469019 0.006113641 -0.005956603 -0.000215507 0.009183157 0.004214639 0.000049705 0.009032357 -0.004765950 -0.001776635 -0.005743250 -0.005638818 -0.001012344 -0.005905498 0.005664939 0.001344412 0.004975007 0.005305411 0.007841595 -0.002408776 -0.000142418 0.000731592 0.004813157 -0.005400712 0.001210502 0.009210932 -0.004046336 0.001696418 0.008966746 0.004297043 0.000072492 -0.004306886 0.003287811 -0.000213294 -0.004182209 -0.003466892 -0.006420020 0.003346811 0.000318047 0.042232770 0.006268549 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -624.650084318128 -624.650091130154 -0.000006812026 -624.650091132987 -0.000000002833 -624.650091168765 -0.000000035778 -624.650091202947 -0.000000034182 -624.650091203272 -0.000000000326 -624.650091203265 0.000000000007 -624.650091203 7 6.211424450276e+02 -3.261873343400e+03 1.110308123813e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886365. IVT= 148416 IEndB= 148416 NGot= 402653184 MDV= 175201588 LenX= 175201588 LenY= 175158711 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.752302 -9.984912 -9.907296 -9.904505 -9.887806 -9.887598 -9.884340 -9.883870 -9.883404 -9.883162 -9.882386 -9.882209 -9.881779 -9.881674 -9.876355 -0.947309 -0.731728 -0.721960 -0.709083 -0.696990 -0.674675 -0.644523 -0.610888 -0.581570 -0.554911 -0.525541 -0.512257 -0.506083 -0.504270 -0.462073 -0.432660 -0.422904 -0.418699 -0.411312 -0.397163 -0.379917 -0.378546 -0.374239 -0.366281 -0.354990 -0.350355 -0.345753 -0.330309 -0.329235 -0.320678 -0.313771 -0.313405 -0.304886 -0.298817 -0.296421 -0.289223 -0.285541 -0.282797 -0.278352 -0.273634 -0.272886 -0.269322 -0.267829 -0.250372 -0.196061 -0.058972 0.074524 0.084909 0.087206 0.090905 0.093731 0.096298 0.108341 0.115124 0.124368 0.132267 0.138452 0.142302 0.148954 0.150909 0.155090 0.158252 0.164150 0.164924 0.167265 0.174333 0.175242 0.181210 0.181685 0.182758 0.191217 0.192602 0.194333 0.195273 0.199562 0.199762 0.201390 0.206730 0.218161 0.226141 0.228861 0.234187 0.237453 0.244381 0.249115 0.250981 0.256606 0.268002 0.270526 0.281171 0.281971 0.291635 0.294368 0.307017 0.310398 0.311265 0.311801 0.317975 0.323617 0.331550 0.346155 0.348748 0.349966 0.363775 0.377151 0.386689 0.387654 0.395560 0.398596 0.424673 0.432289 0.434342 0.458753 0.465854 0.472890 0.477721 0.492413 0.493722 0.505385 0.511769 0.520896 0.524038 0.534929 0.543905 0.551837 0.558494 0.584703 0.637939 0.651310 0.689646 0.758388 0.802303 0.838277 0.842445 0.857405 0.876370 0.886295 0.914829 0.922231 0.939964 0.954976 0.963952 0.970302 0.973730 0.995103 0.999089 1.003971 1.007522 1.025792 1.027024 1.043353 1.078456 1.082800 1.086402 1.100110 1.104646 1.112427 1.124559 1.135647 1.143228 1.172756 1.173439 1.180526 1.181770 1.183323 1.189352 1.200199 1.221947 1.279126 1.323145 1.351107 1.358044 1.424723 1.498997 1.570059 1.641887 22.432734 22.500837 22.546264 22.574992 22.578493 22.601729 22.626690 22.649061 22.656797 22.668878 22.683490 22.690660 22.696334 22.697008 41.531823 29.117142 15.956984 15.956388 15.955812 15.958166 15.957858 15.958934 15.958152 15.958038 15.957538 15.958372 15.957933 15.958614 15.957740 15.957733 2.638435 1.347362 1.362320 1.402242 1.358819 1.375530 1.406109 1.426370 1.427889 1.457571 1.433810 1.163375 1.231195 1.256192 1.654205 0.851093 0.835009 1.171569 0.866923 0.888210 1.340813 0.931569 1.141049 1.352656 0.998508 1.293324 1.248459 1.112488 1.199638 1.350653 1.303686 1.244773 1.282996 1.091383 1.517810 1.262972 1.425314 1.089713 1.188106 1.055471 1.167444 1.027764 1.004540 1.570672 2.289793 2.006347 1.025777 1.034880 0.913796 1.009205 0.973909 1.022773 1.039629 1.088663 1.049055 1.229078 1.209229 1.047261 1.103347 1.231590 1.124753 0.996530 1.187883 1.062640 1.191340 1.171692 1.075984 1.317682 0.872066 1.023342 1.075947 1.104582 1.091054 1.229578 1.377393 1.136571 1.065930 1.216524 1.210619 1.451721 1.464558 1.278840 1.581894 1.416976 1.712793 1.435046 1.281995 1.660136 1.331826 1.402171 1.263726 1.802195 1.166396 1.080497 1.070845 1.858083 1.031281 1.427859 1.271351 1.595143 1.643659 1.897779 1.364394 1.799679 1.648324 1.682401 1.422632 1.707595 1.713552 2.723654 2.401157 1.420479 2.446496 2.357161 1.312505 2.451184 1.526093 2.226312 2.513295 2.889593 2.897713 2.685797 2.063938 1.090722 2.168326 1.145591 2.118943 2.099077 1.962207 2.037798 2.305499 2.567754 3.058174 2.161264 2.969920 2.990432 2.832690 3.082406 2.838956 3.050073 3.150274 3.140605 2.375819 3.121738 3.098466 3.099412 3.040093 2.434884 3.079636 3.077783 2.463639 2.512238 2.639568 2.575706 2.601733 2.557724 2.693575 2.547368 2.571986 2.537463 2.556893 2.663481 2.565012 2.553242 2.672551 2.574688 2.577671 2.598091 2.658882 2.867776 2.677394 2.772357 2.767034 2.796281 2.838583 5.131852 57.417319 57.416943 57.416156 57.408063 57.412095 57.412194 57.405978 57.395447 57.378035 57.387138 57.380957 57.372889 57.376629 57.371314 105.845891 6.211424450277D+02 PT1823.700S Sat Jun 3 12:35:13 2017 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 37 38 39 40 41 42 43 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 H H H H H H H H H H -0.191686 -0.396826 -0.399584 -0.397101 -0.392482 -0.389232 -0.382682 -0.381658 -0.362119 -0.527506 -0.367612 0.212118 -0.701690 -0.483120 -0.683694 0.199124 0.198525 0.202634 0.200658 0.202279 0.200710 0.195959 0.197893 0.196203 0.194445 0.192739 0.192733 0.219232 0.222846 0.193964 0.188141 0.233032 0.235464 0.199871 0.201212 0.211825 0.217329 0.211910 0.230781 0.230530 0.231001 0.231260 0.212573 0.00000 -9.88760 -9.88434 -9.88387 -9.88340 -9.88316 -9.88239 -9.88221 -9.88178 -9.88167 -9.87635 -0.94731 -0.73173 -0.72196 -0.70908 -0.69699 -0.67468 -0.64452 -0.61089 -0.58157 -0.55491 -0.52554 -0.51226 -0.50608 -0.50427 -0.46207 -0.43266 -0.42290 -0.41870 -0.41131 -0.39716 -0.37992 -0.37855 -0.37424 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0.23287 0.28417 -0.72975 -0.78747 -0.25065 0.80943 0.24386 0.33964 0.21281 0.01441 -0.24721 -0.27016 0.02493 -0.13091 -0.02892 0.11343 -0.12867 0.01307 -0.01187 -0.04670 -0.09895 1.85687 0.20805 -0.14291 1.38540 -0.03310 0.03972 -0.46103 -0.15997 0.22744 0.03192 0.07801 -0.71836 1.00117 0.42060 -0.13619 -0.00968 -0.05846 0.08061 -0.06228 0.01597 -0.00588 0.12798 -0.02645 -0.01635 -0.03035 -0.06774 -0.05751 0.01060 -0.00921 -0.00858 0.09256 0.03026 0.02809 0.01229 0.01423 -0.01033 0.02221 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13255 0.85915 0.97749 0.87087 1.35461 1.06698 0.94263 0.44439 0.20949 0.35324 1.17431 0.81421 0.72336 0.61918 0.85972 0.87750 0.91365 0.05025 0.14434 0.20815 1.17431 0.81421 0.72350 0.61908 0.85899 0.87759 0.91454 0.04934 0.14249 0.21077 1.17431 0.81421 0.72338 0.62022 0.85791 0.87789 0.91613 0.04804 0.14008 0.21385 1.17431 0.81421 0.72356 0.61850 0.85939 0.87740 0.91383 0.04941 0.14391 0.20745 1.17431 0.81421 0.72265 0.62214 0.86070 0.87813 0.91251 0.04935 0.14341 0.19334 1.17431 0.81422 0.72385 0.61789 0.85945 0.87744 0.91408 0.04635 0.14335 0.20197 1.17428 0.81424 0.72312 0.61795 0.84580 0.88483 0.93062 0.04229 0.11124 0.23435 1.17432 0.81423 0.72487 0.61175 0.85873 0.87668 0.91351 0.04046 0.13930 0.19958 1.17427 0.81413 0.72503 0.64714 0.86895 0.89629 0.91257 0.07124 0.16769 0.23308 1.17431 0.81428 0.72449 0.60704 0.85272 0.87945 0.91637 0.04660 0.14300 0.19849 1.17472 0.81385 0.79297 0.37529 0.93499 0.85774 0.63037 0.03091 0.00199 0.17060 1.17427 0.81436 0.72499 0.68406 0.88250 0.90023 0.91557 0.16652 0.20078 0.23345 1.17427 0.81418 0.72568 0.63716 0.86452 0.89727 0.91489 0.07125 0.16815 0.20519 1.17423 0.81439 0.72459 0.68373 0.86815 0.90748 0.93274 0.15918 0.16854 0.24342 0.51392 0.29383 0.51392 0.29384 0.51383 0.29246 0.51384 0.29240 0.51366 0.29031 0.51366 0.29042 0.51383 0.29465 0.51383 0.29465 0.51389 0.29828 0.51391 0.29814 0.51366 0.29669 0.51366 0.29667 0.51216 0.27067 0.51211 0.26957 0.51358 0.29901 0.51357 0.29901 0.50742 0.26250 0.50716 0.26204 0.51419 0.29089 0.51419 0.29090 0.51097 0.27953 0.51143 0.27357 0.51097 0.27953 0.50773 0.26554 0.50745 0.26527 0.50891 0.25999 0.50900 0.26118 0.51079 0.28019 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 37 38 39 40 41 42 43 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 H H H H H H H H H H -0.211414 -0.384656 -0.384824 -0.386012 -0.381964 -0.370769 -0.372905 -0.378727 -0.353432 -0.510378 -0.356742 0.216578 -0.696740 -0.472568 -0.676467 0.192247 0.192236 0.193706 0.193762 0.196028 0.195926 0.191519 0.191520 0.187836 0.187950 0.189652 0.189672 0.217169 0.218314 0.187416 0.187415 0.230078 0.230806 0.194920 0.194913 0.209497 0.215004 0.209497 0.226730 0.227279 0.231093 0.229815 0.209020 0.00000 9.04814014e-02 1.14329051e+00 -4.55279721e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2300 2.9060 -0.0116 2.9151 -98.9326 -101.3775 -94.2149 -17.1029 0.0550 0.1025 -0.7576 -3.2025 3.9601 -17.1029 0.0550 0.1025 -82.3847 1.9938 -1.6426 2.9094 85.3936 -0.5449 -18.2128 -0.8785 -0.6069 -0.3418 -16614.0495 -411.7795 -182.3397 -560.8254 14.7855 -26.6562 1.4272 14.1944 0.5100 -2949.0829 -2730.7107 -84.6586 3.2422 5.3082 7.5511 0 -624.6500912 6.61E-9 4.947E-6 -0.5632844,-2.3809786,2.944263,-12.7155966,0.0409204,0.0761784 C01 [X(C14H28O1)] 0.0904814 1.1432905 -0.0045528 @ -0.000000464 0.000020629 -0.000002298 -0.000004807 -0.000004424 0.000000350 -0.000004037 0.000007947 -0.000001805 0.000006066 0.000003354 -0.000001055 0.000004429 -0.000001182 0.000000940 -0.000000850 -0.000006985 0.000001360 -0.000001935 -0.000005352 -0.000001097 -0.000003406 0.000005497 -0.000002723 -0.000002229 -0.000001227 0.000001431 0.000021695 -0.000001143 -0.000002446 0.000003949 0.000005990 -0.000000404 -0.000002654 -0.000028098 -0.000001252 0.000002902 -0.000003578 -0.000001853 -0.000014664 -0.000003542 0.000000494 -0.000004514 0.000002098 -0.000000022 0.000001295 0.000002575 0.000003681 -0.000000130 -0.000000771 0.000002853 -0.000000353 -0.000003592 -0.000001697 0.000000684 -0.000000053 -0.000003750 -0.000002134 0.000001858 -0.000003257 0.000001006 -0.000003640 -0.000003390 0.000001311 -0.000002564 0.000002854 -0.000002336 0.000002435 0.000003644 0.000000480 0.000004721 0.000003667 -0.000001518 -0.000001877 0.000004012 -0.000000587 -0.000002841 -0.000004951 0.000001298 0.000005171 -0.000002601 0.000000982 -0.000002064 -0.000002732 -0.000001222 0.000002385 -0.000003145 0.000000126 -0.000003204 0.000003176 0.000000318 0.000002406 0.000003799 -0.000004568 -0.000001061 0.000004263 -0.000003588 0.000006689 0.000006401 -0.000001766 0.000001652 -0.000004475 -0.000000738 -0.000005659 -0.000004105 -0.000002255 -0.000000991 0.000002145 -0.000003032 -0.000000324 0.000001221 0.000000378 0.000001709 0.000002870 0.000005622 0.000004802 0.000003623 0.000003690 0.000002800 0.000002497 0.000003714 -0.000003482 -0.000004131 0.000000168 0.000004376 -0.000003966 0.000003670 -0.000001438 0.000001874 184.14919999999995 AuxInfo=1/0/N:13,15,11,14,9,7,5,3,2,4,6,8,10,12,1/CRV:14.3,15.1/rA:43O1CCCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s1s10;s11;s12;s14;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000069418 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C14H28O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.14919999999995 0 1 AuxInfo=1/0/N:13,15,11,14,9,7,5,3,2,4,6,8,10,12,1/CRV:14.3,15.1/rA:43O1CCCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s1s10;s11;s12;s14;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32541.inp" -scrdir="/scratch/" chk=000069418-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 000069418 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 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 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000027 0.000005 0.032344 0.007910 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.337413e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 905.7726835438 206 472 206 60 60 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 43 43 43 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 0 0 0 0 0 0 0 184.14919999999995 AuxInfo=1/0/N:13,15,11,14,9,7,5,3,2,4,6,8,10,12,1/CRV:14.3,15.1/rA:43O1CCCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s1s10;s11;s12;s14;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.774884 0.000000 7.836377 1.545360 0.000000 5.301775 1.545251 2.581996 0.000000 9.266965 2.582849 1.545408 3.965571 0.000000 4.388263 2.582662 3.965524 1.545382 5.165510 0.000000 10.394900 3.966108 2.582733 5.164728 1.545490 6.512135 0.000000 2.854676 3.961265 5.158099 2.576113 6.506678 1.544561 7.740826 0.000000 11.798392 5.166150 3.966379 6.512278 2.583302 7.748811 1.545462 9.073614 0.000000 2.445863 5.148783 6.494864 3.949011 7.731629 2.566122 9.062062 1.539789 10.314929 0.000000 12.963140 6.513086 5.165772 7.747766 3.966816 9.079669 2.583039 10.323859 1.545964 11.636588 0.000000 1.259832 6.500874 7.740347 5.158384 9.068931 3.951912 10.323068 2.582521 11.643903 1.533246 12.906104 0.000000 14.342741 7.742954 6.507608 9.073763 5.160106 10.325616 3.961676 11.641741 2.576807 12.891735 1.544178 14.215747 0.000000 2.444357 7.754674 9.084411 6.517767 10.337508 5.172040 11.658671 3.978875 12.920801 2.605987 14.236424 1.534359 15.497605 0.000000 2.840296 9.066802 10.315081 7.733101 11.640074 6.501047 12.897801 5.156990 14.217198 3.972661 15.480826 2.575507 16.790039 1.538123 0.000000 7.063119 1.110401 2.179947 2.180481 2.811859 2.811034 4.253967 4.251710 5.284658 5.267514 6.692668 6.677627 7.822216 7.837484 9.198961 0.000000 7.066012 1.110390 2.179918 2.180373 2.810576 2.812814 4.253296 4.250853 5.283478 5.269178 6.691767 6.677658 7.821088 7.833019 9.199093 1.776124 0.000000 7.810721 2.180054 1.110240 2.809705 2.180037 4.253100 2.811259 5.273780 4.253893 6.673795 5.283446 7.821361 6.687258 9.210111 10.371818 3.095527 2.535997 0.000000 7.809772 2.180004 1.110226 2.811008 2.180028 4.252720 2.811000 5.275788 4.253683 6.673512 5.283247 7.822659 6.686988 9.215040 10.373049 2.534870 3.095463 1.775590 0.000000 5.261638 2.180160 2.809910 1.109999 4.253263 2.179501 5.282155 2.803931 6.691107 4.236707 7.826247 5.280968 9.203193 6.698868 7.810199 2.536976 3.095865 3.131050 2.581853 0.000000 5.264500 2.180142 2.811665 1.110019 4.253524 2.179610 5.283459 2.801047 6.691591 4.236543 7.827328 5.279245 9.203776 6.691521 7.808583 3.095940 2.535221 2.582331 3.136023 1.775113 0.000000 9.481287 2.811690 2.180174 4.253217 1.110333 5.284195 2.180162 6.686536 2.811968 7.812025 4.254668 9.196036 5.277645 10.396032 11.742925 3.135740 2.582253 2.535548 3.095615 4.787408 4.445392 0.000000 9.480408 2.811457 2.180248 4.253984 1.110342 5.283677 2.180174 6.687975 2.811866 7.811567 4.254734 9.196970 5.277526 10.400182 11.743834 2.583387 3.133265 3.095682 2.535876 4.447603 4.788329 1.775864 0.000000 4.820748 2.810581 4.251599 2.178837 5.282843 1.110729 6.689923 2.183846 7.827344 2.798094 9.207991 4.236874 10.384177 5.296669 6.684832 2.581561 3.137034 4.786009 4.442329 2.532712 3.094459 5.463667 5.164944 0.000000 4.828407 2.807662 4.250903 2.178849 5.280014 1.110715 6.688593 2.183774 7.824697 2.800567 9.206339 4.238413 10.381625 5.290320 6.686505 3.129374 2.580334 4.445089 4.785046 3.094377 2.535427 5.162586 5.457810 1.776749 0.000000 10.375539 4.253817 2.811271 5.282252 2.180217 6.691170 1.110335 7.818383 2.180026 9.191166 2.811040 10.383946 4.250414 11.756890 12.943213 4.788217 4.446417 2.582718 3.133933 5.459731 5.165048 2.535723 3.095750 7.041693 6.813714 0.000000 10.374596 4.253579 2.811208 5.282747 2.180198 6.690661 1.110327 7.819491 2.180009 9.190671 2.811237 10.384652 4.250397 11.760450 12.943915 4.446091 4.787405 3.134260 2.582377 5.164228 5.462838 3.095721 2.535799 6.812453 7.039942 1.775753 0.000000 2.782775 4.256645 5.284742 2.813945 6.693262 2.185490 7.828068 1.107006 9.210227 2.172332 10.391006 2.812949 11.750341 4.252871 5.264588 4.791954 4.450261 5.165003 5.463608 3.135476 2.582681 6.817416 7.046286 3.101452 2.545121 7.747719 7.949705 0.000000 2.769650 4.257366 5.283153 2.811880 6.693892 2.185714 7.827039 1.106889 9.210703 2.171914 10.390299 2.812576 11.750732 4.263421 5.264512 4.455445 4.791790 5.456617 5.165473 2.583643 3.127140 7.045486 6.822359 2.547571 3.101507 7.945127 7.747827 1.764632 0.000000 11.969174 5.285910 4.255612 6.692988 2.813274 7.830107 2.181100 9.205140 1.110367 10.377025 2.179847 11.744883 2.803030 12.969382 14.303250 5.465392 5.167301 4.448136 4.789301 7.044306 6.816841 2.585049 3.136078 7.952116 7.747633 2.536512 3.096276 9.302559 9.470959 0.000000 11.968515 5.285931 4.255715 6.693552 2.813466 7.829884 2.181132 9.206265 1.110375 10.376798 2.179888 11.745698 2.802830 12.972820 14.304079 5.168525 5.463737 4.789584 4.448057 6.817960 7.045305 3.136528 2.585139 7.750079 7.947565 3.096315 2.536379 9.471614 9.306216 1.775860 0.000000 3.165619 5.282204 6.691874 4.255043 7.826540 2.809965 9.208972 2.191943 10.390472 1.111100 11.755129 2.155241 12.955319 2.811252 4.251570 5.457107 5.166163 6.819037 7.042728 4.788149 4.451303 7.748409 7.945753 3.129395 2.585837 9.301825 9.466740 2.550879 3.099991 10.333451 10.482386 0.000000 3.151574 5.282981 6.690212 4.253050 7.827202 2.810531 9.207793 2.190675 10.390979 1.111314 11.754258 2.153640 12.955738 2.827592 4.250862 5.165161 5.463592 7.041490 6.813412 4.445439 4.786325 7.950129 7.748548 2.583609 3.135857 9.466129 9.297392 3.099519 2.547063 10.485540 10.333684 1.763109 0.000000 12.943913 6.689029 5.280735 7.823937 4.251555 9.205534 2.808733 10.379971 2.178268 11.733997 1.109285 12.952410 2.182152 14.316868 15.516263 6.813517 7.040314 5.459210 5.162418 7.744266 7.946509 4.785983 4.444781 9.294449 9.461622 3.131397 2.580042 10.479931 10.327852 3.093543 2.533672 11.955069 11.821607 0.000000 12.944706 6.689111 5.280807 7.823605 4.251499 9.205833 2.808874 10.379121 2.178239 11.734314 1.109302 12.951816 2.182221 14.313876 15.515645 7.041253 6.813061 5.162689 5.459167 7.944294 7.745018 4.444411 4.785998 9.463524 9.294526 2.579970 3.131990 10.327687 10.476601 2.533397 3.093560 11.824891 11.954568 1.774501 0.000000 14.520418 7.862802 6.724570 9.242083 5.318122 10.426277 4.283983 11.782779 2.843158 12.981008 2.197981 14.337150 1.106545 15.577665 16.901649 7.985961 7.783587 6.846570 7.074021 9.499272 9.331189 5.201336 5.497487 10.518994 10.363920 4.473173 4.814444 11.859728 11.992963 2.616297 3.164515 12.949742 13.072049 3.108330 2.548261 0.000000 15.168329 8.673698 7.362907 9.944061 6.100478 11.251034 4.781991 12.519831 3.540650 13.813661 2.205235 15.101107 1.105698 16.417048 17.676459 8.792464 8.791467 7.466026 7.465789 10.020240 10.021144 6.267613 6.267604 11.341614 11.339636 4.939332 4.939434 12.588271 12.587956 3.819779 3.819688 13.905237 13.904810 2.531025 2.531051 1.787481 0.000000 14.519677 7.862737 6.724499 9.242350 5.318182 10.426012 4.283877 11.783517 2.843222 12.980717 2.197964 14.337675 1.106550 15.580426 16.902205 7.784655 7.984520 7.074213 6.846137 9.331548 9.500112 5.497904 5.201277 10.366198 10.514982 4.814364 4.472803 11.993344 11.862398 3.164995 2.616147 13.069471 12.949805 2.548098 3.108373 1.785646 1.787475 0.000000 3.161745 7.814837 9.198274 6.681682 10.379017 5.269241 11.744333 4.253618 12.951096 2.808939 14.304080 2.153305 15.520162 1.110177 2.194506 7.739459 7.930640 9.453639 9.294850 6.814789 7.028706 10.466268 10.322792 5.158066 5.440030 11.945410 11.819811 4.775435 4.457092 13.022800 12.907908 3.091482 2.574737 14.363130 14.466490 15.620322 16.464259 15.524046 0.000000 3.148506 7.818267 9.196758 6.680000 10.380974 5.275807 11.742658 4.250752 12.952234 2.823498 14.302272 2.151638 15.520771 1.110379 2.193321 7.946297 7.738295 9.282038 9.457048 7.034220 6.796119 10.320505 10.477960 5.465994 5.158074 11.809594 11.947334 4.426502 4.782394 12.905533 13.031926 2.572819 3.146744 14.467719 14.354165 15.521774 16.463002 15.627506 1.762380 0.000000 2.793454 9.223097 10.400432 7.838441 11.767443 6.708067 12.970904 5.300104 14.325930 4.288012 15.545640 2.839315 16.886052 2.188809 1.103365 9.483079 9.319048 10.338940 10.488460 7.954354 7.756666 11.842179 11.972814 7.061963 6.842305 12.921633 13.041323 5.174019 5.460745 14.389120 14.496883 4.482160 4.808859 15.601427 15.501585 16.977457 17.744787 17.069218 3.112936 2.561398 0.000000 2.812098 9.223849 10.405694 7.843693 11.769508 6.706313 12.976403 5.306016 14.328775 4.281257 15.551326 2.843465 16.889420 2.189348 1.103451 9.312828 9.483881 10.498257 10.345524 7.763684 7.966452 11.973907 11.840052 6.828063 7.061799 13.050722 12.927899 5.481119 5.180217 14.498839 14.388557 4.803044 4.455700 15.507940 15.610399 17.072031 17.749974 16.977783 2.562162 3.112556 1.774009 0.000000 3.932990 9.933588 11.237554 8.660344 12.515764 7.352008 13.817347 6.094014 15.098604 4.787925 16.398444 3.527409 17.675165 2.188720 1.104650 10.014217 10.010868 11.325309 11.329495 8.779460 8.773651 12.576751 12.580311 7.461694 7.457997 13.888813 13.891924 6.248627 6.255446 15.150916 15.153973 4.928421 4.937096 16.458312 16.455628 17.759196 18.585093 17.761690 2.534153 2.531434 1.793456 1.793227 0.000000 C14H28O 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 0 0 0 0 0 0 0 184.14919999999995 AuxInfo=1/0/N:13,15,11,14,9,7,5,3,2,4,6,8,10,12,1/CRV:14.3,15.1/rA:43O1CCCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s1s10;s11;s12;s14;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 4.3392774 0.0848917 0.0838321 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= 10731 NPrTT= 52402 LenC2= 7997 LenP2D= 24981. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.21D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 186 186 186 187 187 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -624.180300510898 -624.349090604062 -0.168790093164 -624.523636459237 -0.174545855175 -623.494323783523 1.029312675714 -624.533540626278 -1.039216842755 -624.649378536268 -0.115837909990 -624.649579154738 -0.000200618470 -624.649660144832 -0.000080990094 -624.650092735182 -0.000432590349 -624.650091692188 0.000001042993 -624.650092982290 -0.000001290101 -624.650093009286 -0.000000026996 -624.650093017015 -0.000000007729 -624.650093017178 -0.000000000162 -624.650093017178 -0.000000000001 -624.650093017 15 6.211424428208e+02 -3.261873334873e+03 1.110308115491e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886717. IVT= 148768 IEndB= 148768 NGot= 402653184 MDV= 175201236 LenX= 175201236 LenY= 175158359 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= 21321 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 402652544 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231750477. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 8.76D-15 1.00D-09 XBig12= 1.50D+02 5.35D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 8.76D-15 1.00D-09 XBig12= 5.13D+01 3.26D+00. 129 vectors produced by pass 2 Test12= 8.76D-15 1.00D-09 XBig12= 4.98D-02 2.50D-02. 127 vectors produced by pass 3 Test12= 8.76D-15 1.00D-09 XBig12= 5.70D-05 9.38D-04. 44 vectors produced by pass 4 Test12= 8.76D-15 1.00D-09 XBig12= 3.12D-09 7.02D-06. 2 vectors produced by pass 5 Test12= 8.76D-15 1.00D-09 XBig12= 2.78D-13 9.65D-08. 1 vectors produced by pass 6 Test12= 8.76D-15 1.00D-09 XBig12= 1.40D-16 1.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 561 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 206.408 0.383 139.256 0.071 0.020 122.034 230.212 -0.071 253.786 0.138 0.150 215.409 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1813S Sat Jun 3 12:42:54 2017 -18.75230 -9.98491 -9.90730 -9.90451 -9.88781 -9.88760 -9.88434 -9.88387 -9.88340 -9.88316 -9.88239 -9.88221 -9.88178 -9.88167 -9.87635 -0.94731 -0.73173 -0.72196 -0.70908 -0.69699 -0.67468 -0.64452 -0.61089 -0.58157 -0.55491 -0.52554 -0.51226 -0.50608 -0.50427 -0.46207 -0.43266 -0.42290 -0.41870 -0.41131 -0.39716 -0.37992 -0.37855 -0.37424 -0.36628 -0.35499 -0.35035 -0.34575 -0.33031 -0.32923 -0.32068 -0.31377 -0.31340 -0.30489 -0.29882 -0.29642 -0.28922 -0.28554 -0.28280 -0.27835 -0.27363 -0.27289 -0.26932 -0.26783 -0.25037 -0.19606 -0.05897 0.07452 0.08491 0.08721 0.09090 0.09373 0.09630 0.10834 0.11512 0.12437 0.13227 0.13845 0.14230 0.14895 0.15091 0.15509 0.15825 0.16415 0.16492 0.16726 0.17433 0.17524 0.18121 0.18168 0.18276 0.19122 0.19260 0.19433 0.19527 0.19956 0.19976 0.20139 0.20673 0.21816 0.22614 0.22886 0.23419 0.23745 0.24438 0.24911 0.25098 0.25661 0.26800 0.27053 0.28117 0.28197 0.29163 0.29437 0.30702 0.31040 0.31127 0.31180 0.31797 0.32362 0.33155 0.34615 0.34875 0.34997 0.36378 0.37715 0.38669 0.38765 0.39556 0.39860 0.42467 0.43229 0.43434 0.45875 0.46585 0.47289 0.47772 0.49241 0.49372 0.50539 0.51177 0.52090 0.52404 0.53493 0.54390 0.55184 0.55849 0.58470 0.63794 0.65131 0.68965 0.75839 0.80230 0.83828 0.84244 0.85741 0.87637 0.88630 0.91483 0.92223 0.93996 0.95498 0.96395 0.97030 0.97373 0.99510 0.99909 1.00397 1.00752 1.02579 1.02702 1.04335 1.07846 1.08280 1.08640 1.10011 1.10465 1.11243 1.12456 1.13565 1.14323 1.17276 1.17344 1.18053 1.18177 1.18332 1.18935 1.20020 1.22195 1.27913 1.32314 1.35111 1.35804 1.42472 1.49900 1.57006 1.64189 22.43273 22.50084 22.54626 22.57499 22.57849 22.60173 22.62669 22.64906 22.65680 22.66888 22.68349 22.69066 22.69633 22.69701 41.53182 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 37 38 39 40 41 42 43 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 H H H H H H H H H H -0.211414 -0.384657 -0.384825 -0.386013 -0.381965 -0.370771 -0.372906 -0.378730 -0.353433 -0.510378 -0.356742 0.216576 -0.696740 -0.472567 -0.676467 0.192248 0.192236 0.193708 0.193762 0.196028 0.195927 0.191519 0.191522 0.187837 0.187950 0.189653 0.189671 0.217170 0.218315 0.187416 0.187416 0.230078 0.230807 0.194920 0.194913 0.209497 0.215004 0.209498 0.226730 0.227279 0.231093 0.229815 0.209020 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O C C C C C C C C C C C C C C -0.211414 -0.000173 0.002645 0.005942 0.001076 0.005017 0.006419 0.056755 0.021399 -0.049493 0.033090 0.216576 -0.062742 -0.018558 -0.006539 0.00000 9.14161816e-02 -1.14321385e+00 -4.88579634e-03 2.06407795e+02 3.82584780e-01 1.39255593e+02 7.11877256e-02 1.98373152e-02 1.22033526e+02 -19.8974 -2.9617 -0.0016 0.0007 0.0012 7.7995 20.7881 24.7798 32.2253 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 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|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 -12.8923 21.4240 24.8107 40.6766 50.3400 64.6549 68.7520 84.4486 96.5888 123.3529 131.0397 131.2915 151.4536 155.3361 157.3513 168.1005 205.6046 224.1700 267.4670 292.3420 330.9064 400.6559 426.5965 448.8602 481.9129 498.7008 628.9113 698.4559 722.4593 724.3678 731.4666 749.4569 779.2087 814.3152 816.7215 862.1162 886.9825 915.5992 966.7784 968.7874 988.8937 998.8251 1009.0038 1009.2727 1032.7010 1033.3707 1050.8779 1063.4697 1079.4956 1080.2632 1081.7739 1094.1719 1116.7624 1126.4443 1129.0026 1182.4713 1203.0838 1205.7971 1228.1663 1235.8668 1246.5361 1263.3937 1264.1122 1279.4109 1282.4539 1288.1414 1290.5605 1293.0236 1299.1126 1300.9553 1315.0050 1329.7798 1342.1265 1353.5975 1355.0101 1358.3378 1360.8166 1387.4777 1395.6581 1426.4233 1437.4965 1460.7714 1461.3755 1463.5944 1464.6554 1467.5044 1467.6615 1472.4542 1475.6479 1477.7061 1478.1497 1483.0536 1487.6217 1490.2562 1632.3909 2948.3646 2949.8660 2950.5526 2951.7215 2952.7199 2954.6914 2959.8276 2965.0357 2966.7662 2969.3611 2971.3954 2982.9167 2985.7723 2990.2397 2993.8359 2993.9674 2997.5877 2997.7467 3008.9600 3010.9412 3021.4931 3032.8708 3042.1959 3057.3397 3067.9757 3070.2202 3093.5724 3100.1879 1.6451 3.4618 3.9665 3.3753 2.4619 2.0819 3.8603 2.1618 1.8214 2.1468 3.7590 1.8422 4.5783 2.0612 1.9136 1.1662 3.3979 1.1366 3.5467 4.1792 3.5712 3.2297 3.5529 1.9235 2.9790 3.1332 3.7246 1.1725 1.0586 1.0719 1.1045 1.1539 1.2106 3.7425 1.2585 1.2698 1.8994 1.2491 5.5158 1.2013 4.2373 3.5418 1.1542 1.8377 2.9957 1.0865 2.8423 2.8864 2.1677 2.2506 2.2744 2.5530 2.2787 3.0131 1.7474 1.8758 1.5677 1.2907 1.3703 1.3300 1.2569 1.3309 1.2595 1.0209 1.1408 1.0859 1.3440 1.0903 1.1182 1.1054 1.3980 1.6332 1.5946 1.6208 1.7023 1.6531 1.6927 1.2174 1.2092 1.0770 1.1063 1.0734 1.0725 1.0722 1.0634 1.0393 1.0787 1.0803 1.0426 1.0787 1.0536 1.0892 1.0942 1.0971 7.8104 1.0589 1.0585 1.0588 1.0591 1.0597 1.0594 1.0593 1.0587 1.0605 1.0582 1.0370 1.0961 1.0971 1.0987 1.0684 1.0884 1.0364 1.1014 1.1029 1.0981 1.1046 1.1049 1.1046 1.1034 1.1007 1.0993 1.1003 1.0998 0.0002 0.0009 0.0014 0.0033 0.0037 0.0051 0.0108 0.0091 0.0100 0.0192 0.0380 0.0187 0.0619 0.0293 0.0279 0.0194 0.0846 0.0337 0.1495 0.2104 0.2304 0.3055 0.3809 0.2283 0.4076 0.4591 0.8680 0.3370 0.3255 0.3314 0.3482 0.3819 0.4331 1.4622 0.4946 0.5560 0.8804 0.6170 3.0375 0.6643 2.4414 2.0819 0.6923 1.1029 1.8823 0.6836 1.8494 1.9233 1.4883 1.5474 1.5681 1.8008 1.6744 2.2526 1.3123 1.5453 1.3369 1.1057 1.2178 1.1969 1.1507 1.2516 1.1859 0.9846 1.1055 1.0616 1.3189 1.0740 1.1119 1.1023 1.4244 1.7016 1.6923 1.7497 1.8415 1.7970 1.8469 1.3808 1.3877 1.2911 1.3469 1.3495 1.3495 1.3533 1.3441 1.3187 1.3690 1.3799 1.3376 1.3879 1.3563 1.4114 1.4267 1.4356 12.2623 5.4236 5.4269 5.4310 5.4369 5.4436 5.4493 5.4676 5.4838 5.4998 5.4970 5.3947 5.7460 5.7627 5.7882 5.6420 5.7483 5.4866 5.8315 5.8833 5.8652 5.9417 5.9878 6.0231 6.0765 6.1042 6.1050 6.2043 6.2278 0.6351 0.0334 0.4025 0.5165 1.6830 0.0114 0.8277 0.4022 0.0152 0.1483 0.8481 0.0056 0.0327 0.0588 0.0073 0.0822 0.2895 0.0010 7.2140 2.2381 3.7455 1.2668 0.1200 0.9607 0.2207 0.7289 2.5055 0.5116 18.3137 0.2023 7.1790 0.6347 7.6153 4.2383 1.9504 4.7486 4.6590 0.1816 20.9235 1.4188 7.5727 1.7820 0.0404 2.7089 2.3748 0.1166 5.5407 0.4034 1.2798 0.5671 0.0794 4.9867 9.7803 31.9066 0.6417 0.1943 0.0402 33.7412 0.0001 6.7717 0.2967 9.3249 0.3183 0.0598 0.0475 0.1011 5.2750 0.2395 0.0179 0.0512 2.6910 24.5916 24.6076 3.7364 3.3340 3.4572 8.1466 11.1338 22.2148 3.1840 37.0622 0.1116 0.0710 0.2505 0.1094 12.2196 1.1519 0.7453 12.3233 4.5089 12.8876 3.2716 2.2070 37.5939 82.0442 3.9376 1.0358 0.6760 2.8785 19.0337 2.9069 0.1634 84.4107 31.4564 195.4950 33.8956 0.4731 1.2191 2.2489 27.7749 8.2467 29.0054 0.5452 2.7252 14.5017 4.0560 0.0109 191.8572 108.2698 102.8094 55.5418 30.2860 33.2837 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 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.07 0.00 0.00 0.02 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.09 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.19 0.00 0.01 -0.02 0.00 -0.06 -0.08 0.00 0.05 -0.08 0.01 0.04 0.04 -0.01 -0.04 0.04 -0.01 -0.07 0.06 0.01 0.07 0.06 0.00 0.04 -0.05 0.00 -0.04 -0.05 0.01 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