Gaussian 09 GINC-KIMIK2077 CBGUSER 000298310 EM64L-G09RevD.01 19-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 268.13489999999985 0 1 AuxInfo=1/0/N:20,18,19,16,17,9,15,13,12,10,11,14,8,6,3,2,4,5,7,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,11.3,12.3,17.1,19.1/rA:36OOOO1OOO1CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s1;s8;s2;s4s8s10;s3s10;s9;s5s7s8;s6s12;s13;s13;s16;s17;s18s19;s10;s9;s9;s12;s15;s15;s1;s16;s17;s2;s3;s18;s19;s20;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7028.inp" -scrdir="/scratch/" chk=000298310.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 000298310 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 16 16 16 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 15.9949146 15.9949146 15.9949146 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 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 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 4 5 5 6 6 7 8 8 8 9 9 9 10 10 10 12 12 13 13 15 15 16 16 17 17 18 18 19 19 20 8 27 10 30 12 31 11 14 35 15 36 14 9 11 14 13 22 23 11 12 21 15 24 16 17 25 26 18 28 19 29 20 32 20 33 34 1.4267 0.9949 1.4224 0.9921 1.4383 0.9793 1.2036 1.3644 1.0002 1.4266 0.9807 1.2055 1.5353 1.5522 1.5417 1.5021 1.1154 1.1192 1.5335 1.5491 1.1224 1.5409 1.1166 1.4027 1.4033 1.1072 1.1104 1.3977 1.0889 1.3969 1.0901 1.3983 1.0895 1.399 1.0894 1.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 10 12 14 15 1 1 1 9 9 11 8 8 8 13 13 22 2 2 2 11 11 12 4 4 8 3 3 3 10 10 15 9 9 16 5 5 7 6 6 6 12 12 25 13 13 18 13 13 19 16 16 20 17 17 20 18 18 19 1 2 3 5 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 27 30 31 35 36 9 11 14 11 14 14 13 22 23 22 23 23 11 12 21 12 21 21 8 10 10 10 15 24 15 24 24 16 17 17 7 8 8 12 25 26 25 26 26 18 28 28 19 29 29 20 32 32 20 33 33 19 34 34 110.8647 111.1704 110.9459 112.4777 110.709 111.9031 104.1094 107.0665 110.0444 111.3872 112.0927 112.4162 108.8923 109.1441 110.8439 110.649 104.5832 109.4748 109.0298 103.3086 112.4654 110.6884 111.456 122.6646 120.8404 116.4934 109.6054 104.1722 110.2706 113.231 109.0442 110.4306 120.1988 120.0312 119.77 121.622 111.849 126.4854 109.5279 110.7343 103.5797 112.793 110.184 109.6306 119.9734 120.1211 119.9037 119.9971 119.923 120.0798 120.2036 119.8281 119.9682 120.189 119.8676 119.9434 119.8668 120.0792 120.0538 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 27 30 30 30 31 31 31 35 35 36 36 36 1 1 1 11 11 11 14 14 14 1 1 9 9 14 14 1 1 9 9 11 11 8 8 22 22 23 23 2 2 12 12 21 21 2 2 2 11 11 11 21 21 21 3 3 3 10 10 10 24 24 24 9 9 17 17 9 9 16 16 13 13 28 28 13 13 29 29 16 16 32 32 17 17 33 33 1 1 1 2 2 2 3 3 3 5 5 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 8 8 8 10 10 10 12 12 12 14 14 15 15 15 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 14 14 14 14 14 14 13 13 13 13 13 13 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 9 11 14 11 12 21 10 15 24 7 8 12 25 26 13 22 23 13 22 23 13 22 23 4 10 4 10 4 10 5 7 5 7 5 7 16 17 16 17 16 17 4 8 4 8 4 8 3 15 24 3 15 24 3 15 24 6 25 26 6 25 26 6 25 26 18 28 18 28 19 29 19 29 20 32 20 32 20 33 20 33 19 34 19 34 18 34 18 34 -73.7088 167.4773 48.6065 -34.2724 89.1436 -152.2233 87.7697 -150.777 -32.2832 4.2548 -177.9993 72.5728 -52.4409 -169.892 57.1995 -179.5711 -65.9615 172.437 -64.3336 49.276 -62.6135 60.6159 174.2255 -162.4515 17.092 77.4724 -102.9842 -47.0715 132.4719 -173.7011 3.9115 -51.0642 126.5484 72.7316 -109.6558 -88.8196 91.1526 149.0505 -30.9773 33.4942 -146.5336 20.2199 -159.3324 -101.1441 79.3036 133.4571 -46.0953 -103.7387 140.4297 17.0602 17.8791 -97.9525 138.6779 142.8585 27.0269 -96.3426 146.1883 -89.9977 32.872 -94.7991 29.0148 151.8846 27.8041 151.618 -85.5122 179.9832 -0.5105 0.0109 179.5172 179.9942 0.1117 -0.0335 -179.916 -0.0289 179.8198 -179.5363 0.3123 0.0741 -179.895 179.9565 -0.0127 0.0693 179.956 -179.7792 0.1075 -0.0919 -179.9787 179.8772 -0.0095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 194 216 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= 11628 NPrTT= 59808 LenC2= 10452 LenP2D= 34037. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 9.60D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00082 0.00222 0.00329 0.00592 0.00757 0.00834 0.01038 0.01215 0.01516 0.01603 0.01745 0.02057 0.02079 0.02094 0.02105 0.02107 0.02113 0.02115 0.02119 0.02171 0.02569 0.02770 0.03915 0.04234 0.04568 0.04814 0.04956 0.05460 0.05723 0.05804 0.06018 0.06233 0.07325 0.07926 0.08101 0.08661 0.09244 0.11743 0.12953 0.13984 0.14748 0.15275 0.15875 0.15998 0.15999 0.15999 0.16005 0.16007 0.16477 0.16548 0.17645 0.18574 0.19989 0.21481 0.21997 0.22007 0.22226 0.22640 0.22927 0.23519 0.24371 0.24881 0.25269 0.26150 0.26456 0.27175 0.27934 0.28754 0.29186 0.30760 0.31332 0.31839 0.31924 0.32048 0.32291 0.32472 0.33244 0.34244 0.34808 0.34876 0.34896 0.34922 0.34973 0.39871 0.41230 0.41626 0.41673 0.42057 0.44803 0.45302 0.45543 0.45897 0.46338 0.47684 0.48361 0.48879 0.50357 0.51555 0.51640 0.86685 0.95649 1.01801 RFO step: Lambda=-3.10451552D-07. 1 2 3 0.00242333 0.00000216 0.00000000 0.00000103 0.00000026 0.00000026 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 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 2.75706 1.89125 2.78189 1.88685 2.75306 1.87708 2.37994 2.59096 1.88214 2.74923 1.89156 2.37235 2.96490 2.94848 2.92519 2.87169 2.08543 2.08823 2.89046 2.98753 2.08263 2.90763 2.09887 2.68238 2.68151 2.10071 2.08232 2.66927 2.07044 2.67065 2.07245 2.67306 2.07053 2.67174 2.07077 2.07050 1.88579 1.87238 1.86694 1.92725 1.86510 1.94528 1.92068 1.84394 1.91463 1.92688 1.91127 1.98220 1.85970 1.85727 1.94604 1.93160 1.88154 1.88740 1.83105 1.90254 2.00978 1.93102 1.89735 2.09022 2.08674 2.10578 1.90991 1.85692 1.93832 2.05826 1.80307 1.89771 2.10787 2.10115 2.07416 2.16960 1.99245 2.12095 1.96185 1.96815 1.85885 1.91578 1.87868 1.87544 2.10388 2.08369 2.09560 2.10605 2.08345 2.09361 2.09820 2.09075 2.09422 2.09591 2.09243 2.09482 2.08814 2.09741 2.09760 -2.02778 2.12722 0.06556 -0.21078 1.94247 -2.31116 0.96472 -3.07702 -1.01472 0.01122 3.13257 1.34354 -0.83343 -2.88631 1.12256 -3.01125 -1.00690 -3.02894 -0.87957 1.12478 -0.92109 1.22828 -3.05056 3.09821 -0.07549 0.95193 -2.22177 -1.16534 1.94415 -3.08267 0.03931 -0.97727 2.14471 1.13258 -2.02862 -1.33172 1.81323 2.85019 -0.28805 0.75593 -2.38231 0.44326 -2.66628 -1.59764 1.57600 2.52574 -0.58381 -0.97752 -3.10189 1.08818 1.09504 -1.02933 -3.12244 -3.01066 1.14816 -0.94495 3.11546 -0.96222 1.07392 -1.01645 1.18905 -3.05800 1.02656 -3.05112 -1.01499 3.13794 -0.00911 -0.00696 3.12918 -3.14099 0.01309 0.00389 -3.12521 0.00363 3.13844 -3.13247 0.00234 0.00251 -3.13187 3.13154 -0.00284 0.00286 3.13601 -3.13194 0.00122 -0.00590 -3.13906 3.12847 -0.00468 0.00001 0.00003 0.00000 0.00002 -0.00010 -0.00001 0.00016 -0.00010 -0.00003 0.00004 -0.00014 -0.00001 0.00007 -0.00008 0.00006 0.00001 0.00000 0.00000 0.00005 0.00001 0.00003 0.00005 0.00001 0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00004 0.00003 0.00004 0.00008 -0.00003 0.00003 -0.00001 -0.00001 0.00003 -0.00001 0.00006 0.00001 -0.00006 -0.00002 -0.00001 0.00001 0.00004 -0.00003 0.00000 0.00002 -0.00003 0.00001 0.00000 0.00006 -0.00006 -0.00002 -0.00002 0.00002 0.00004 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00005 0.00000 -0.00005 0.00007 -0.00002 -0.00002 -0.00002 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00003 0.00002 -0.00002 0.00002 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00004 0.00004 0.00001 0.00001 0.00000 0.00003 -0.00003 0.00001 -0.00003 0.00001 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00003 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00009 -0.00004 0.00003 -0.00006 0.00002 0.00007 -0.00017 -0.00002 0.00001 -0.00027 -0.00001 0.00010 -0.00011 0.00004 0.00000 0.00003 0.00001 -0.00004 -0.00005 0.00010 -0.00008 -0.00001 -0.00001 -0.00001 -0.00008 0.00002 -0.00002 -0.00002 -0.00001 -0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00013 0.00003 0.00012 0.00020 -0.00024 0.00011 0.00004 0.00004 0.00015 -0.00011 0.00008 0.00004 0.00010 -0.00012 0.00000 -0.00009 -0.00008 -0.00017 0.00025 0.00046 -0.00047 0.00002 0.00033 -0.00008 -0.00026 0.00005 0.00022 0.00009 0.00003 -0.00020 -0.00020 0.00001 -0.00003 0.00002 0.00005 -0.00003 -0.00001 -0.00001 -0.00028 0.00014 0.00026 -0.00018 0.00007 -0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00003 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00082 -0.00078 -0.00073 0.00203 0.00243 0.00249 0.00080 0.00102 0.00097 0.00001 0.00023 0.00004 -0.00007 -0.00009 -0.00076 -0.00083 -0.00087 -0.00075 -0.00082 -0.00086 -0.00076 -0.00083 -0.00087 0.00209 0.00212 0.00229 0.00232 0.00215 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-0.00173 -0.00182 -0.00163 -0.00171 -0.00163 -0.00144 -0.00152 0.00170 0.00146 0.00194 0.00169 0.00191 0.00166 0.00078 0.00115 0.00042 0.00079 0.00048 0.00085 0.00143 0.00157 0.00113 0.00127 0.00118 0.00132 -0.00069 -0.00044 -0.00103 -0.00078 -0.00064 -0.00039 -0.00083 -0.00071 -0.00063 -0.00025 -0.00013 -0.00005 -0.00087 -0.00075 -0.00068 -0.00043 -0.00054 -0.00051 -0.00056 -0.00066 -0.00064 -0.00068 -0.00079 -0.00077 0.00015 0.00017 0.00001 0.00003 -0.00020 -0.00041 -0.00006 -0.00027 0.00006 0.00001 0.00004 -0.00001 0.00004 0.00003 0.00026 0.00025 -0.00008 -0.00007 -0.00002 -0.00001 0.00002 0.00001 0.00004 0.00003 2.75714 1.89134 2.78195 1.88693 2.75274 1.87705 2.38018 2.59067 1.88208 2.74922 1.89119 2.37238 2.96524 2.94809 2.92542 2.87172 2.08546 2.08820 2.89060 2.98754 2.08271 2.90768 2.09890 2.68244 2.68155 2.10064 2.08233 2.66929 2.07044 2.67068 2.07245 2.67309 2.07055 2.67177 2.07079 2.07051 1.88568 1.87213 1.86699 1.92759 1.86537 1.94501 1.92085 1.84394 1.91461 1.92681 1.91146 1.98242 1.85984 1.85697 1.94601 1.93158 1.88154 1.88772 1.83090 1.90273 2.01029 1.93038 1.89716 2.09040 2.08688 2.10545 1.90982 1.85684 1.93858 2.05834 1.80295 1.89768 2.10795 2.10110 2.07413 2.16985 1.99246 2.12070 1.96196 1.96795 1.85895 1.91588 1.87852 1.87549 2.10389 2.08367 2.09562 2.10607 2.08342 2.09363 2.09822 2.09077 2.09418 2.09592 2.09243 2.09482 2.08812 2.09741 2.09762 -2.02846 2.12662 0.06465 -0.21000 1.94394 -2.30990 0.96601 -3.07574 -1.01338 0.01112 3.13285 1.34314 -0.83390 -2.88678 1.12072 -3.01290 -1.00864 -3.03076 -0.88120 1.12307 -0.92273 1.22684 -3.05208 3.09992 -0.07404 0.95387 -2.22009 -1.16342 1.94581 -3.08189 0.04046 -0.97685 2.14550 1.13306 -2.02777 -1.33029 1.81480 2.85132 -0.28678 0.75710 -2.38099 0.44257 -2.66672 -1.59866 1.57522 2.52510 -0.58420 -0.97835 -3.10260 1.08756 1.09479 -1.02946 -3.12249 -3.01153 1.14740 -0.94562 3.11503 -0.96276 1.07340 -1.01701 1.18838 -3.05864 1.02588 -3.05191 -1.01575 3.13809 -0.00894 -0.00695 3.12921 -3.14119 0.01269 0.00384 -3.12548 0.00369 3.13844 -3.13243 0.00232 0.00255 -3.13184 3.13180 -0.00260 0.00278 3.13595 -3.13196 0.00120 -0.00588 -3.13904 3.12851 -0.00466 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000160 0.000029 0.007935 0.002424 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.951211e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 3 4 5 5 6 6 7 8 8 8 9 9 9 10 10 10 12 12 13 13 15 15 16 16 17 17 18 18 19 19 20 8 27 10 30 12 31 11 14 35 15 36 14 9 11 14 13 22 23 11 12 21 15 24 16 17 25 26 18 28 19 29 20 32 20 33 34 1.459 1.0008 1.4721 0.9985 1.4569 0.9933 1.2594 1.3711 0.996 1.4548 1.001 1.2554 1.569 1.5603 1.5479 1.5196 1.1036 1.105 1.5296 1.5809 1.1021 1.5387 1.1107 1.4195 1.419 1.1116 1.1019 1.4125 1.0956 1.4132 1.0967 1.4145 1.0957 1.4138 1.0958 1.0957 -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 = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 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 8 10 12 14 15 1 1 1 9 9 11 8 8 8 13 13 22 2 2 2 11 11 12 4 4 8 3 3 3 10 10 15 9 9 16 5 5 7 6 6 6 12 12 25 13 13 18 13 13 19 16 16 20 17 17 20 18 18 19 1 2 3 5 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 27 30 31 35 36 9 11 14 11 14 14 13 22 23 22 23 23 11 12 21 12 21 21 8 10 10 10 15 24 15 24 24 16 17 17 7 8 8 12 25 26 25 26 26 18 28 28 19 29 29 20 32 32 20 33 33 19 34 34 108.0477 107.2797 106.968 110.4234 106.8622 111.4562 110.0468 105.6503 109.7002 110.4019 109.5077 113.5717 106.5531 106.414 111.5 110.6727 107.8043 108.1403 104.9114 109.0078 115.1516 110.6392 108.7104 119.761 119.5614 120.6522 109.4295 106.3936 111.0576 117.9296 103.3082 108.7308 120.7719 120.3873 118.8406 124.309 114.1592 121.5214 112.4058 112.7667 106.5044 109.7658 107.6404 107.4547 120.5435 119.3867 120.0691 120.6678 119.3731 119.9553 120.2179 119.7911 119.9899 120.0868 119.8876 120.0243 119.6418 120.1729 120.1835 -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 = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 27 27 27 30 30 30 31 31 31 35 35 36 36 36 1 1 1 11 11 11 14 14 14 1 1 9 9 14 14 1 1 9 9 11 11 8 8 22 22 23 23 2 2 12 12 21 21 2 2 2 11 11 11 21 21 21 3 3 3 10 10 10 24 24 24 9 9 17 17 9 9 16 16 13 13 28 28 13 13 29 29 16 16 32 32 17 17 33 1 1 1 2 2 2 3 3 3 5 5 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 8 8 8 10 10 10 12 12 12 14 14 15 15 15 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 14 14 14 14 14 14 13 13 13 13 13 13 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 9 11 14 11 12 21 10 15 24 7 8 12 25 26 13 22 23 13 22 23 13 22 23 4 10 4 10 4 10 5 7 5 7 5 7 16 17 16 17 16 17 4 8 4 8 4 8 3 15 24 3 15 24 3 15 24 6 25 26 6 25 26 6 25 26 18 28 18 28 19 29 19 29 20 32 20 32 20 33 20 33 19 34 19 34 18 34 18 -116.1834 121.8805 3.7564 -12.077 111.2952 -132.4196 55.2743 -176.3005 -58.1393 0.6429 179.4831 76.9789 -47.7523 -165.3735 64.318 -172.532 -57.6914 -173.5457 -50.3957 64.445 -52.7748 70.3752 -174.7841 177.5144 -4.3253 54.5415 -127.2983 -66.7689 111.3914 -176.6239 2.2523 -55.9936 122.8826 64.8922 -116.2316 -76.3019 103.8904 163.3037 -16.504 43.3114 -136.4963 25.3972 -152.7667 -91.5378 90.2983 144.7141 -33.4498 -56.008 -177.7254 62.3484 62.7412 -58.9763 -178.9025 -172.498 65.7846 -54.1416 178.5028 -55.1313 61.5309 -58.2386 68.1273 -175.2105 58.8176 -174.8165 -58.1544 179.7908 -0.522 -0.3985 179.2887 -179.9655 0.7502 0.2231 -179.0612 0.208 179.8191 -179.4771 0.1341 0.1439 -179.443 179.4241 -0.1629 0.1636 179.6802 -179.4468 0.0698 -0.3382 -179.8547 179.2482 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 268.13489999999985 AuxInfo=1/0/N:20,18,19,16,17,9,15,13,12,10,11,14,8,6,3,2,4,5,7,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,11.3,12.3,17.1,19.1/rA:36OOOO1OOO1CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s1;s8;s2;s4s8s10;s3s10;s9;s5s7s8;s6s12;s13;s13;s16;s17;s18s19;s10;s9;s9;s12;s15;s15;s1;s16;s17;s2;s3;s18;s19;s20;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.920045 0.000000 3.691709 3.276661 0.000000 3.480703 2.674797 3.158103 0.000000 3.604106 5.318910 5.132877 2.988140 0.000000 4.010072 4.100657 3.533370 5.565328 7.220765 0.000000 2.707313 5.332506 5.736339 3.952384 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13226 0.85947 0.93513 0.92930 1.13239 1.21545 1.12252 0.37040 0.43977 0.34822 1.13228 0.85950 0.94093 0.90697 1.11378 1.16712 1.18436 0.38094 0.36658 0.38512 1.13228 0.85953 0.93839 0.91288 1.16777 1.29818 1.00220 0.41421 0.49781 0.24555 1.13246 0.85916 0.97789 0.83503 1.32607 1.07005 1.00689 0.40057 0.23434 0.28779 1.13230 0.85941 0.94997 0.88125 1.19729 1.07255 1.19713 0.42782 0.28244 0.39994 1.13229 0.85953 0.94373 0.89145 1.21168 1.19162 1.05910 0.43359 0.44670 0.26064 1.13246 0.85918 0.97509 0.83724 1.09457 1.20493 1.10800 0.34606 0.40405 0.22507 1.17440 0.81377 0.74772 0.51310 0.90693 0.81845 0.82208 0.08935 0.00735 -0.04285 1.17420 0.81404 0.71669 0.74304 0.90122 0.93061 0.86899 0.13074 0.25897 0.13144 1.17438 0.81392 0.74509 0.56758 0.76490 0.84976 0.96621 0.02388 -0.00059 0.26578 1.17462 0.81360 0.79820 0.36909 0.92466 0.81321 0.72603 0.09079 0.09353 0.12031 1.17448 0.81398 0.75227 0.55667 0.92329 0.89710 0.72560 0.21871 0.04913 0.01085 1.17435 0.81387 0.75344 0.38614 0.91122 0.90686 0.78702 -0.18557 -0.18900 0.17087 1.17455 0.81375 0.80746 0.21058 0.80148 0.83689 0.83537 0.17282 0.14425 0.10496 1.17436 0.81417 0.74555 0.62696 0.85457 0.86761 0.88476 0.10195 0.14404 0.18573 1.17436 0.81395 0.75177 0.54729 0.94195 0.90717 0.78134 0.17157 0.10424 0.23777 1.17436 0.81399 0.75302 0.53871 0.92278 0.92562 0.78355 0.02158 0.22469 0.23783 1.17439 0.81410 0.75583 0.51237 0.92126 0.92483 0.77499 -0.04386 0.16706 0.23265 1.17439 0.81410 0.75547 0.51618 0.94076 0.90845 0.77204 0.12132 0.02291 0.21177 1.17439 0.81414 0.75562 0.52586 0.93923 0.90486 0.77654 0.10562 0.02749 0.21475 0.50248 0.22173 0.50352 0.23815 0.49799 0.19419 0.50577 0.22156 0.51041 0.23484 0.51155 0.25674 0.47135 0.14375 0.51916 0.22121 0.51791 0.22774 0.47840 0.17009 0.48961 0.14826 0.51874 0.24783 0.51915 0.24964 0.51885 0.24570 0.46687 0.14344 0.49382 0.16551 -2.4975 -0.7308 1.4832 2.9953 -111.2647 -118.8069 -119.3110 -1.0541 6.1055 -6.3190 5.1962 -2.3460 -2.8502 -1.0541 6.1055 -6.3190 -86.1260 -3.8459 51.8169 -75.9883 -6.8766 51.3644 26.9664 33.6873 18.3219 7.5784 -4377.3903 -1886.5579 -621.1183 24.0549 277.2968 80.4899 7.4211 99.7056 -96.0651 -1119.8908 -842.8523 -493.4128 -90.7755 69.7318 53.7621 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 0 268.13489999999985 AuxInfo=1/0/N:20,18,19,16,17,9,15,13,12,10,11,14,8,6,3,2,4,5,7,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,11.3,12.3,17.1,19.1/rA:36OOOO1OOO1CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s1;s8;s2;s4s8s10;s3s10;s9;s5s7s8;s6s12;s13;s13;s16;s17;s18s19;s10;s9;s9;s12;s15;s15;s1;s16;s17;s2;s3;s18;s19;s20;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.220147 0.000000 4.554757 2.775028 0.000000 3.644171 2.682617 3.279871 0.000000 3.648408 4.925600 5.992795 2.955056 0.000000 2.713804 4.446909 3.713830 4.909950 6.117930 0.000000 2.619780 5.129243 6.423240 4.173074 2.322978 5.257294 0.000000 1.458973 3.852929 4.254833 2.443637 2.452186 3.696567 2.450323 0.000000 2.502970 4.959006 4.585454 2.978421 2.953675 4.255748 3.547635 1.568955 0.000000 2.842531 1.472115 2.480743 2.413801 4.362261 3.132398 4.270095 2.684667 3.807880 0.000000 2.474606 2.430802 3.071933 1.259411 3.013980 3.777495 3.482357 1.560269 2.558610 1.529565 0.000000 3.493911 2.421617 1.456856 3.361608 5.614407 2.488058 5.531565 3.584865 4.263553 1.580934 2.625721 0.000000 3.080649 6.339433 6.031297 4.389188 3.405136 5.032588 3.641971 2.584144 1.519633 5.125356 3.932936 5.589928 0.000000 2.396498 4.518190 5.566075 3.060781 1.371077 4.999252 1.255391 1.547942 2.559495 3.663786 2.538425 4.891565 2.996348 0.000000 3.163254 3.862778 2.398999 4.140445 5.938020 1.454830 5.640884 3.585879 3.906317 2.673109 3.246144 1.538652 4.995252 5.065321 0.000000 3.162461 7.008413 6.557295 5.444853 4.557440 4.742695 4.121051 3.313683 2.555647 5.646951 4.740184 5.918685 1.419457 3.830814 5.024510 0.000000 4.277550 7.233718 7.111600 4.998252 3.372185 6.425020 4.054615 3.552289 2.550369 6.171138 4.814490 6.791992 1.418995 3.438816 6.333987 2.443687 0.000000 4.379712 8.353570 7.966597 6.743002 5.438444 5.951111 4.874486 4.590248 3.854521 7.000411 6.077110 7.306053 2.459250 4.804368 6.361629 1.412514 2.821909 0.000000 5.244873 8.545642 8.429892 6.389439 4.494687 7.364374 4.822314 4.767919 3.852604 7.431956 6.137343 8.031613 2.461006 4.501289 7.440897 2.824685 1.413246 2.444989 0.000000 5.289176 9.045086 8.808165 7.150025 5.415805 7.165261 5.188734 5.195317 4.365414 7.793897 6.677530 8.257736 2.845789 5.090265 7.456326 2.450969 2.449386 1.414522 1.413826 0.000000 2.500676 2.106778 3.416551 3.249091 4.532961 2.889691 3.864330 2.813945 4.166153 1.102080 2.177729 2.198124 5.269722 3.584912 2.970420 5.598380 6.352458 6.870085 7.500019 7.727298 0.000000 3.413689 4.992007 4.651671 2.578433 2.708155 5.106921 4.010306 2.160105 1.103562 4.095106 2.664677 4.627042 2.180914 2.839694 4.524263 3.459021 2.668709 4.628712 4.073103 4.877155 4.648072 0.000000 2.694534 4.956624 3.999059 3.284084 3.982846 3.663415 4.400873 2.159302 1.105046 3.727109 2.780743 3.755220 2.171651 3.485980 3.138221 2.769424 3.362601 4.136731 4.556240 4.868998 4.172400 1.784582 0.000000 4.152213 2.583169 2.125750 4.248500 6.444939 2.729862 6.128670 4.459641 5.292472 2.131040 3.501601 1.110676 6.560922 5.648551 2.167628 6.781558 7.787701 8.134372 8.992310 9.147775 2.394305 5.698008 4.804843 0.000000 3.018692 4.243553 2.604836 3.783157 5.444762 2.145688 5.425996 3.151460 3.062867 3.001018 3.023399 2.181758 4.152737 4.697671 1.111646 4.287492 5.460626 5.648410 6.584529 6.667376 3.460167 3.650972 2.151404 3.090499 0.000000 4.223963 4.566719 2.621526 5.024874 6.994901 2.059514 6.736360 4.661996 4.826817 3.578431 4.253122 2.146920 5.870852 6.158192 1.101918 5.808335 7.215247 7.095560 8.287964 8.239924 3.904803 5.394598 3.932339 2.452148 1.784609 0.000000 1.000807 4.746006 5.460826 4.248649 3.617951 3.424095 1.981519 2.008718 3.123030 3.495811 3.136073 4.338880 3.359305 2.253413 4.085267 3.334169 4.378091 4.326075 5.177037 5.156461 2.929730 3.997092 3.527173 4.876038 4.008556 5.127104 0.000000 2.746036 6.646808 6.032957 5.442556 5.032703 3.806833 4.349073 3.277695 2.757018 5.211600 4.570972 5.282343 2.177507 4.105058 4.225385 1.095629 3.436182 2.178628 3.920281 3.443537 5.101527 3.802344 2.621446 6.064602 3.602114 4.945378 3.062685 0.000000 4.721783 7.063651 7.060578 4.619745 2.941011 6.919275 4.240139 3.696729 2.748694 6.178894 4.707969 6.901223 2.177820 3.436537 6.654088 3.437139 1.096694 3.918553 2.178945 3.442524 6.484975 2.419403 3.651069 7.926433 5.769454 7.549970 4.868853 4.341419 0.000000 4.520103 0.998480 2.990200 2.081532 4.492176 5.098153 5.136629 3.825632 4.788396 2.009304 2.313254 3.005605 6.203802 4.363260 4.373037 7.052321 6.946915 8.387828 8.301356 8.945494 2.803904 4.606202 4.894681 3.399283 4.527695 5.102887 5.049342 6.828412 6.634601 0.000000 5.086607 2.312240 0.993305 3.273713 6.128434 4.449492 6.667980 4.678619 5.170666 2.583896 3.281472 1.988398 6.662241 5.815547 3.261472 7.294330 7.652998 8.706551 9.010449 9.480753 3.553616 5.110571 4.737240 2.354118 3.536268 3.506105 5.914601 6.829854 7.494568 2.449211 0.000000 4.879616 8.990322 8.526541 7.595438 6.399355 6.114970 5.560883 5.351197 4.729904 7.583772 6.822258 7.774150 3.449135 5.635412 6.696789 2.175678 3.917566 1.095675 3.438878 2.179624 7.357562 5.589927 4.860368 8.517949 6.079001 7.342151 4.779043 2.505848 5.014187 9.121496 9.312798 0.000000 6.214516 9.305894 9.283980 7.030986 4.929254 8.416882 5.481235 5.620950 4.726694 8.281783 6.917538 8.956246 3.451117 5.172670 8.445084 3.920446 2.177483 3.439330 1.095806 2.179475 8.380590 4.758783 5.486029 9.933410 7.569635 9.300615 6.101512 5.016012 2.506893 8.979877 9.812635 4.346356 0.000000 6.278618 10.108075 9.887481 8.228930 6.363725 8.103999 6.043637 6.256211 5.461070 8.851411 7.754307 9.313059 3.941445 6.063604 8.468064 3.443963 3.443034 2.181576 2.181062 1.095660 8.737451 5.952429 5.943998 10.180826 7.696701 9.223553 6.067627 4.348885 4.348495 10.017293 10.569752 2.512885 2.513001 0.000000 4.351052 5.606282 6.916198 3.829181 0.995986 6.921425 2.428475 3.321905 3.862558 5.148999 3.904477 6.489254 4.069681 1.955732 6.845507 5.144706 3.800409 5.841282 4.703545 5.655119 5.203338 3.636802 4.921941 7.256485 6.395282 7.918260 4.121438 5.701350 3.341718 5.168707 6.994946 6.788357 4.977012 6.500776 0.000000 1.754933 4.342271 4.042385 4.495527 5.293689 1.000968 4.294870 2.906541 3.602581 2.919090 3.286472 2.786347 4.278258 4.106301 1.990802 4.013609 5.640894 5.221401 6.557829 6.384251 2.541962 4.525523 3.222167 3.203090 2.319525 2.868569 2.430916 3.161713 6.157784 4.909613 4.721363 5.455377 7.599200 7.329844 6.052684 0.000000 0.5820970 0.2167825 0.1877342 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= 225 227 227 227 227 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 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= 11628 NPrTT= 59808 LenC2= 10365 LenP2D= 33545. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.05D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 225 226 227 227 227 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1029.80449363521 -1029.74180905269 0.062684582528 -1030.12828117585 -0.386472123164 -1030.17526087505 -0.046979699197 -1030.23848549550 -0.063224620457 -1030.24190050165 -0.003415006141 -1030.24266564393 -0.000765142282 -1030.24271962048 -0.000053976551 -1030.24272510435 -0.000005483870 -1030.24274058890 -0.000015484551 -1030.24274090636 -0.000000317459 -1030.24274096054 -0.000000054183 -1030.24274110705 -0.000000146507 -1030.24274112606 -0.000000019010 -1030.24274112711 -0.000000001050 -1030.24274112723 -0.000000000120 -1030.24274112724 -0.000000000013 -1030.24274112725 -0.000000000012 -1030.24274113 18 1.026689595671e+03 -5.785037009582e+03 2.042706979466e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 402653184 MDV= 37200401 LenX= 37200401 LenY= 37146136 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.82591777e-01 -2.87518009e-01 5.83552692e-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 8 8 8 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 -0.005143800 0.015966128 -0.020869270 0.025837960 -0.018571702 -0.000304978 -0.007425637 -0.002414437 0.027807712 0.016925846 -0.059815486 0.041951240 -0.003316827 -0.016508108 0.024039960 0.017539318 0.019344302 -0.015731683 -0.018871688 -0.000934498 -0.067075261 0.003862664 -0.008436591 -0.003469882 0.005732333 0.004304277 0.029040736 0.006829263 0.009057731 -0.023746224 -0.022210257 0.053862323 -0.036913494 -0.012428650 0.010907673 -0.007171343 0.008222286 -0.006138382 0.003640573 0.016991448 0.003978118 0.048636679 -0.005296208 0.005890896 0.007835635 0.003729098 0.004299772 -0.002727398 -0.003262274 -0.005439024 0.001644835 -0.000727425 0.010883392 -0.004250249 -0.009416782 -0.005787468 0.001335250 -0.009586990 0.004403329 -0.002342243 -0.003338899 0.000345442 0.013814992 0.000008208 0.001792170 -0.007108000 -0.004801704 -0.007109185 -0.007200015 -0.005925490 0.000111002 -0.007411362 0.000937945 -0.003232078 0.005022308 0.000532574 -0.007977449 -0.000009195 0.002400663 -0.001842206 0.001482911 0.004381918 0.001956437 0.000619305 0.000887364 -0.002942941 0.002099746 -0.002705741 -0.002144679 0.000800001 0.003027106 -0.004448475 0.006896883 -0.000402644 0.004165367 -0.001398101 -0.003929112 -0.002022718 0.000700107 -0.004216113 0.002134008 -0.000886302 0.003501111 0.005409816 -0.001595450 0.001659139 -0.003046754 -0.007158423 0.067075261 0.015472507 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1030.27820399974 -1030.27827114083 -0.000067141090 -1030.27826723351 0.000003907317 -1030.27827226256 -0.000005029052 -1030.27835212187 -0.000079859309 -1030.27835220790 -0.000000086031 -1030.27835246937 -0.000000261470 -1030.27835259733 -0.000000127954 -1030.27835264569 -0.000000048362 -1030.27835264593 -0.000000000243 -1030.27835264595 -0.000000000019 -1030.27835264600 -0.000000000048 -1030.27835264600 -0.000000000005 -1030.27835265 13 1.025568323117e+03 -5.733938788638e+03 2.017369410576e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 402653184 MDV= 37200401 LenX= 37200401 LenY= 37146136 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= 27028 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 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 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 V V V V V V V V V V V -18.858257 -18.817177 -18.812028 -18.804429 -18.779974 -18.767567 -18.739185 -10.084923 -10.029455 -10.027177 -9.979353 -9.964461 -9.941126 -9.934798 -9.930581 -9.918237 -9.917861 -9.917460 -9.916892 -9.915277 -1.070828 -1.007970 -0.999057 -0.973282 -0.954602 -0.930647 -0.911623 -0.793265 -0.757191 -0.713498 -0.695356 -0.685453 -0.649079 -0.640148 -0.604822 -0.559421 -0.558029 -0.544286 -0.529755 -0.520462 -0.500726 -0.473297 -0.467145 -0.462767 -0.455844 -0.449233 -0.440602 -0.425729 -0.419963 -0.413772 -0.405113 -0.390295 -0.384807 -0.384322 -0.378246 -0.372822 -0.369167 -0.364095 -0.344995 -0.341197 -0.331484 -0.322459 -0.317253 -0.310114 -0.306813 -0.294894 -0.289526 -0.286350 -0.261573 -0.250706 -0.247415 -0.237069 -0.234492 -0.223384 -0.208341 -0.122905 -0.086696 -0.051953 -0.049925 -0.001413 0.009721 0.032049 0.064113 0.074413 0.080002 0.082371 0.094337 0.097215 0.107398 0.110874 0.120738 0.125253 0.128508 0.130131 0.138280 0.142582 0.149111 0.152013 0.158383 0.164410 0.168520 0.171417 0.180263 0.191468 0.205826 0.215276 0.219195 0.225454 0.236648 0.237718 0.256749 0.260936 0.267884 0.276950 0.279531 0.287291 0.304579 0.313232 0.318836 0.320973 0.328459 0.335712 0.342873 0.346329 0.352471 0.359392 0.361052 0.371847 0.378145 0.384101 0.385273 0.391112 0.405562 0.409647 0.416117 0.427302 0.434873 0.442286 0.449578 0.461199 0.464696 0.470504 0.485644 0.503111 0.517627 0.523297 0.546111 0.547148 0.572411 0.574808 0.594195 0.599473 0.616334 0.624042 0.631144 0.643662 0.647807 0.672094 0.690315 0.701352 0.710801 0.720502 0.735324 0.752060 0.763382 0.780753 0.794636 0.808118 0.820183 0.830171 0.839623 0.846321 0.854544 0.884088 0.890029 0.901837 0.907517 0.911771 0.929691 0.939505 0.945952 0.978436 0.980260 0.994359 1.024930 1.028930 1.038638 1.043976 1.045398 1.079122 1.102897 1.110936 1.125998 1.144755 1.156946 1.172501 1.184797 1.213824 1.241577 1.265904 1.307486 1.336193 1.372643 1.392069 1.485757 1.587640 1.645233 1.674293 1.691696 1.725136 1.757035 1.796638 22.289790 22.371662 22.458113 22.512337 22.532721 22.545361 22.580182 22.601845 22.620221 22.633062 22.667337 22.677798 22.767932 41.426597 41.487577 41.497999 41.507139 41.521649 41.526866 41.537576 29.115313 29.116964 29.117051 29.116332 29.118320 29.118080 29.118452 15.955630 15.954350 15.958433 15.957732 15.959201 15.958495 15.955250 15.955146 15.955474 15.954951 15.956193 15.955902 15.954665 2.496277 2.521022 2.636134 2.778018 2.494574 2.653365 2.552941 1.499502 1.693344 1.705217 1.718738 1.606284 1.733983 1.700884 1.758009 1.669784 1.460048 1.526549 1.672324 1.846171 1.509093 1.129907 1.643595 1.987844 1.856990 1.582470 1.404920 1.328186 1.662382 1.664453 1.709339 1.792610 1.869698 1.323032 1.653026 1.598867 1.715409 1.532775 1.936518 1.698241 1.142483 2.313178 1.586677 1.648396 2.002387 2.158224 2.293644 2.398237 2.242374 2.244001 2.199698 1.191258 1.386925 2.127570 2.274652 2.156459 2.366232 1.455667 1.388094 1.644786 1.946894 1.903562 1.437761 1.930507 1.695352 1.565369 1.985871 2.241564 1.718937 1.489387 1.126378 1.496056 1.233702 1.863069 1.725028 1.538131 1.529308 1.481446 1.590282 1.709719 2.040635 1.423589 1.723527 1.905577 1.019364 1.615864 1.858252 2.062152 1.596313 1.865069 1.437802 1.667592 1.714784 1.515803 1.706067 1.866390 1.446295 2.016932 1.852737 1.724653 1.971382 1.599052 1.917857 1.958492 1.805719 1.979022 1.984702 1.761351 1.935045 2.124601 1.862740 1.960839 1.850313 1.941543 1.976565 2.720530 2.296744 2.528816 2.205864 2.165960 1.892224 1.937523 2.135640 1.996979 2.381102 1.987641 2.156890 2.271568 2.163102 2.288447 2.118858 2.416171 3.312481 2.303357 2.285511 1.900376 2.369142 2.302365 2.361393 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13224 0.85955 0.92773 0.93770 1.28156 1.16898 1.01714 0.50599 0.44375 0.26614 1.13236 0.85946 0.94383 0.92322 1.14681 1.06311 1.22486 0.43491 0.30756 0.42889 1.13234 0.85947 0.94436 0.91896 1.24238 1.15280 1.04579 0.43725 0.36184 0.33382 1.13256 0.85908 0.97903 0.87191 1.33209 1.00931 1.01809 0.42895 0.28767 0.26033 1.13234 0.85935 0.95548 0.88858 1.19779 1.05811 1.19635 0.41855 0.26197 0.40248 1.13232 0.85951 0.94272 0.90446 1.17978 1.23575 1.03202 0.38270 0.48004 0.30924 1.13255 0.85913 0.97626 0.86839 1.09594 1.22272 1.05144 0.38561 0.43491 0.21310 1.17449 0.81377 0.74499 0.54363 0.89584 0.79290 0.82311 0.04937 0.03003 -0.00807 1.17425 0.81405 0.72144 0.72754 0.87987 0.93674 0.86321 0.10231 0.24826 0.12862 1.17442 0.81398 0.74164 0.60132 0.79051 0.80725 0.96118 0.03825 0.02943 0.26671 1.17467 0.81367 0.79252 0.41258 0.92172 0.74186 0.77524 0.04375 0.13550 0.06046 1.17451 0.81401 0.75152 0.53929 0.91207 0.87013 0.74356 0.20026 0.03215 0.01183 1.17438 0.81394 0.75246 0.40972 0.89145 0.88027 0.81425 -0.17005 -0.12265 0.08920 1.17462 0.81382 0.80602 0.24323 0.77013 0.82665 0.84018 0.16560 0.13332 0.08773 1.17438 0.81416 0.74097 0.62060 0.92784 0.90027 0.76655 0.19762 0.15250 0.08168 1.17440 0.81401 0.75324 0.55545 0.93596 0.87725 0.79669 0.13467 0.13508 0.20068 1.17440 0.81403 0.75226 0.56141 0.91468 0.88647 0.80909 0.04206 0.22789 0.24363 1.17442 0.81414 0.75591 0.52553 0.91212 0.88968 0.80142 -0.03521 0.16864 0.22094 1.17442 0.81414 0.75534 0.52342 0.92794 0.87732 0.79849 0.09559 0.08381 0.17705 1.17443 0.81417 0.75599 0.53711 0.93567 0.86903 0.79570 0.11853 0.05782 0.17756 0.50940 0.22218 0.50647 0.21948 0.50999 0.24606 0.51299 0.24808 0.51626 0.30413 0.51470 0.23906 0.45652 0.14223 0.51402 0.22718 0.51570 0.23828 0.47197 0.15591 0.47950 0.16932 0.51554 0.25401 0.51586 0.25617 0.51550 0.25263 0.46753 0.13199 0.46729 0.15294 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 O O O 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 -0.540794 -0.465019 -0.429024 -0.179026 -0.371000 -0.458544 -0.240047 0.139948 -0.596291 -0.224687 0.128019 -0.049334 0.467020 0.138700 -0.376569 -0.377423 -0.425915 -0.227583 -0.227533 -0.236008 0.268424 0.274048 0.243955 0.238929 0.179608 0.246240 0.401258 0.258798 0.246023 0.372117 0.351175 0.230442 0.227968 0.231875 0.400475 0.379776 0.00000 -1.63064896e+00 -1.14328128e+00 -5.52902291e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.1447 -2.9059 -0.1405 5.0639 -115.3194 -114.3162 -125.5333 -1.5178 2.5349 0.1020 3.0702 4.0735 -7.1437 -1.5178 2.5349 0.1020 -98.2757 -29.6191 39.5768 -54.1115 -7.6271 28.4293 -11.7435 11.3887 14.9286 12.3438 -5000.8739 -1465.2415 -745.2050 159.0743 54.4641 198.6696 68.6432 -92.4059 -28.4931 -1132.2374 -1086.9012 -428.3241 -97.2993 76.9140 27.0892 0 -1030.2783526 3.922E-9 4.976E-5 2.2826293,3.0285114,-5.3111407,-1.128481,1.8846046,0.0757975 C01 [X(C13H16O7)] -1.630649 -1.1432813 -0.0552902 @ -0.000016363 0.000019594 0.000022212 0.000062504 0.000031496 -0.000036730 -0.000052555 -0.000009481 -0.000102244 -0.000020565 -0.000114384 0.000110456 0.000048452 0.000054903 -0.000104033 -0.000127894 -0.000062527 -0.000027448 0.000049943 0.000026702 -0.000008391 0.000209098 -0.000033553 -0.000028715 -0.000052319 0.000007131 0.000045069 0.000031769 -0.000015049 0.000073662 -0.000099163 0.000115566 -0.000092875 0.000083849 -0.000009066 0.000093527 0.000024476 0.000017270 0.000014911 -0.000146269 -0.000129917 0.000055267 -0.000000492 0.000035898 0.000034459 -0.000009585 0.000001462 -0.000014242 -0.000007837 -0.000003566 0.000026088 0.000001488 0.000000425 -0.000000493 -0.000003017 -0.000008404 -0.000001445 -0.000017917 -0.000002110 -0.000006299 -0.000035597 0.000016140 -0.000020397 -0.000013296 -0.000007142 0.000000385 0.000019186 -0.000007577 -0.000017947 -0.000005394 -0.000011366 -0.000018616 -0.000012014 -0.000011054 -0.000011926 0.000005097 -0.000012329 0.000013239 -0.000015263 -0.000001590 -0.000030314 0.000003496 -0.000001790 0.000004209 0.000004021 -0.000010478 -0.000014750 -0.000024071 -0.000001009 0.000001192 0.000015283 0.000026231 0.000011595 -0.000006861 0.000001843 -0.000000766 -0.000002803 -0.000009066 0.000000976 -0.000004411 -0.000001843 0.000000121 0.000014857 0.000004842 0.000024976 0.000100166 0.000103797 0.000005287 268.13489999999985 AuxInfo=1/0/N:20,18,19,16,17,9,15,13,12,10,11,14,8,6,3,2,4,5,7,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,11.3,12.3,17.1,19.1/rA:36OOOO1OOO1CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s1;s8;s2;s4s8s10;s3s10;s9;s5s7s8;s6s12;s13;s13;s16;s17;s18s19;s10;s9;s9;s12;s15;s15;s1;s16;s17;s2;s3;s18;s19;s20;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000298310 EM64L-G09RevD.01 19-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C13H16O7)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 268.13489999999985 0 1 AuxInfo=1/0/N:20,18,19,16,17,9,15,13,12,10,11,14,8,6,3,2,4,5,7,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,11.3,12.3,17.1,19.1/rA:36OOOO1OOO1CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s1;s8;s2;s4s8s10;s3s10;s9;s5s7s8;s6s12;s13;s13;s16;s17;s18s19;s10;s9;s9;s12;s15;s15;s1;s16;s17;s2;s3;s18;s19;s20;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8273.inp" -scrdir="/scratch/" chk=000298310-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 000298310 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 16 16 16 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 15.9949146 15.9949146 15.9949146 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 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 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000270 0.000079 0.048828 0.017096 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.197160e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1660.7227204407 232 544 232 75 75 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 0 268.13489999999985 AuxInfo=1/0/N:20,18,19,16,17,9,15,13,12,10,11,14,8,6,3,2,4,5,7,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,11.3,12.3,17.1,19.1/rA:36OOOO1OOO1CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s1;s8;s2;s4s8s10;s3s10;s9;s5s7s8;s6s12;s13;s13;s16;s17;s18s19;s10;s9;s9;s12;s15;s15;s1;s16;s17;s2;s3;s18;s19;s20;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.220147 0.000000 4.554756 2.775028 0.000000 3.644170 2.682617 3.279870 0.000000 3.648409 4.925600 5.992795 2.955056 0.000000 2.713804 4.446909 3.713831 4.909950 6.117930 0.000000 2.619781 5.129243 6.423239 4.173073 2.322978 5.257294 0.000000 1.458973 3.852929 4.254833 2.443637 2.452186 3.696567 2.450322 0.000000 2.502970 4.959006 4.585454 2.978422 2.953675 4.255748 3.547635 1.568956 0.000000 2.842531 1.472115 2.480742 2.413802 4.362262 3.132398 4.270095 2.684667 3.807880 0.000000 2.474606 2.430801 3.071932 1.259410 3.013980 3.777496 3.482357 1.560270 2.558611 1.529565 0.000000 3.493911 2.421617 1.456856 3.361608 5.614407 2.488059 5.531565 3.584866 4.263554 1.580934 2.625722 0.000000 3.080649 6.339432 6.031296 4.389188 3.405136 5.032588 3.641971 2.584144 1.519632 5.125356 3.932936 5.589928 0.000000 2.396498 4.518189 5.566074 3.060780 1.371077 4.999252 1.255391 1.547941 2.559495 3.663785 2.538425 4.891565 2.996348 0.000000 3.163253 3.862778 2.398999 4.140445 5.938020 1.454830 5.640884 3.585880 3.906318 2.673108 3.246144 1.538652 4.995252 5.065321 0.000000 3.162461 7.008413 6.557294 5.444852 4.557440 4.742695 4.121051 3.313683 2.555647 5.646951 4.740185 5.918685 1.419457 3.830814 5.024510 0.000000 4.277550 7.233717 7.111600 4.998252 3.372185 6.425020 4.054615 3.552289 2.550369 6.171138 4.814490 6.791992 1.418996 3.438816 6.333987 2.443686 0.000000 4.379712 8.353570 7.966597 6.743002 5.438444 5.951111 4.874485 4.590248 3.854521 7.000411 6.077110 7.306054 2.459250 4.804369 6.361629 1.412515 2.821909 0.000000 5.244874 8.545642 8.429892 6.389439 4.494687 7.364375 4.822314 4.767919 3.852604 7.431957 6.137344 8.031614 2.461006 4.501290 7.440898 2.824686 1.413246 2.444990 0.000000 5.289176 9.045085 8.808165 7.150025 5.415805 7.165261 5.188734 5.195317 4.365413 7.793896 6.677530 8.257736 2.845789 5.090265 7.456326 2.450969 2.449386 1.414522 1.413826 0.000000 2.500676 2.106778 3.416551 3.249090 4.532962 2.889691 3.864330 2.813945 4.166154 1.102080 2.177729 2.198124 5.269722 3.584912 2.970419 5.598381 6.352458 6.870085 7.500020 7.727298 0.000000 3.413689 4.992006 4.651670 2.578432 2.708154 5.106921 4.010305 2.160105 1.103562 4.095106 2.664677 4.627042 2.180914 2.839694 4.524263 3.459021 2.668709 4.628712 4.073103 4.877155 4.648071 0.000000 2.694533 4.956625 3.999059 3.284084 3.982846 3.663415 4.400873 2.159303 1.105046 3.727110 2.780744 3.755221 2.171651 3.485980 3.138221 2.769424 3.362601 4.136731 4.556240 4.868997 4.172401 1.784582 0.000000 4.152212 2.583169 2.125751 4.248500 6.444939 2.729862 6.128670 4.459641 5.292472 2.131039 3.501601 1.110675 6.560921 5.648550 2.167627 6.781558 7.787701 8.134372 8.992311 9.147774 2.394305 5.698007 4.804843 0.000000 3.018691 4.243553 2.604836 3.783157 5.444762 2.145688 5.425996 3.151461 3.062868 3.001018 3.023399 2.181758 4.152737 4.697672 1.111646 4.287492 5.460626 5.648410 6.584530 6.667376 3.460167 3.650972 2.151404 3.090498 0.000000 4.223962 4.566719 2.621526 5.024874 6.994901 2.059514 6.736360 4.661997 4.826817 3.578431 4.253122 2.146920 5.870852 6.158192 1.101917 5.808335 7.215247 7.095560 8.287964 8.239924 3.904803 5.394598 3.932340 2.452147 1.784608 0.000000 1.000808 4.746006 5.460826 4.248649 3.617951 3.424096 1.981518 2.008718 3.123030 3.495811 3.136073 4.338880 3.359305 2.253413 4.085267 3.334169 4.378091 4.326076 5.177038 5.156461 2.929730 3.997092 3.527174 4.876038 4.008556 5.127104 0.000000 2.746036 6.646808 6.032957 5.442555 5.032702 3.806833 4.349073 3.277695 2.757018 5.211600 4.570972 5.282343 2.177507 4.105058 4.225385 1.095629 3.436181 2.178628 3.920282 3.443537 5.101527 3.802343 2.621445 6.064602 3.602113 4.945379 3.062686 0.000000 4.721784 7.063650 7.060578 4.619745 2.941010 6.919275 4.240139 3.696729 2.748694 6.178894 4.707969 6.901223 2.177821 3.436538 6.654089 3.437139 1.096695 3.918553 2.178945 3.442525 6.484976 2.419403 3.651069 7.926433 5.769455 7.549971 4.868854 4.341420 0.000000 4.520102 0.998480 2.990200 2.081532 4.492176 5.098153 5.136628 3.825631 4.788396 2.009304 2.313253 3.005604 6.203801 4.363259 4.373037 7.052321 6.946915 8.387828 8.301356 8.945494 2.803903 4.606201 4.894681 3.399282 4.527694 5.102887 5.049341 6.828411 6.634601 0.000000 5.086606 2.312240 0.993305 3.273713 6.128434 4.449492 6.667979 4.678620 5.170666 2.583895 3.281471 1.988398 6.662240 5.815546 3.261471 7.294329 7.652997 8.706551 9.010449 9.480753 3.553616 5.110570 4.737240 2.354118 3.536268 3.506105 5.914601 6.829853 7.494568 2.449211 0.000000 4.879616 8.990322 8.526541 7.595438 6.399354 6.114970 5.560882 5.351196 4.729904 7.583771 6.822259 7.774151 3.449135 5.635412 6.696790 2.175678 3.917565 1.095675 3.438879 2.179624 7.357562 5.589927 4.860367 8.517948 6.079001 7.342151 4.779043 2.505849 5.014188 9.121495 9.312798 0.000000 6.214516 9.305894 9.283980 7.030986 4.929253 8.416883 5.481234 5.620950 4.726694 8.281783 6.917538 8.956247 3.451118 5.172671 8.445085 3.920446 2.177483 3.439331 1.095806 2.179475 8.380590 4.758783 5.486029 9.933410 7.569636 9.300616 6.101512 5.016012 2.506893 8.979877 9.812635 4.346356 0.000000 6.278618 10.108075 9.887480 8.228929 6.363725 8.103999 6.043637 6.256211 5.461070 8.851411 7.754307 9.313060 3.941445 6.063604 8.468065 3.443964 3.443034 2.181576 2.181062 1.095660 8.737451 5.952429 5.943997 10.180825 7.696702 9.223554 6.067628 4.348885 4.348495 10.017292 10.569751 2.512885 2.513001 0.000000 4.351052 5.606282 6.916198 3.829181 0.995986 6.921426 2.428475 3.321905 3.862559 5.149000 3.904477 6.489255 4.069682 1.955732 6.845508 5.144706 3.800410 5.841283 4.703545 5.655119 5.203338 3.636803 4.921942 7.256486 6.395283 7.918260 4.121438 5.701350 3.341718 5.168707 6.994946 6.788356 4.977012 6.500776 0.000000 1.754933 4.342272 4.042385 4.495527 5.293690 1.000969 4.294870 2.906542 3.602582 2.919091 3.286473 2.786348 4.278258 4.106301 1.990802 4.013609 5.640894 5.221400 6.557830 6.384250 2.541963 4.525523 3.222168 3.203090 2.319525 2.868570 2.430916 3.161713 6.157785 4.909613 4.721364 5.455376 7.599200 7.329843 6.052685 0.000000 C13H16O7 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 0 268.13489999999985 AuxInfo=1/0/N:20,18,19,16,17,9,15,13,12,10,11,14,8,6,3,2,4,5,7,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,11.3,12.3,17.1,19.1/rA:36OOOO1OOO1CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s1;s8;s2;s4s8s10;s3s10;s9;s5s7s8;s6s12;s13;s13;s16;s17;s18s19;s10;s9;s9;s12;s15;s15;s1;s16;s17;s2;s3;s18;s19;s20;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5820970 0.2167826 0.1877342 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= 11628 NPrTT= 59808 LenC2= 10365 LenP2D= 33545. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.05D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 228 228 228 228 228 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1029.84723554121 -1029.90475388955 -0.057518348345 -1029.97672284436 -0.071968954807 -1027.68727167433 2.289451170033 -1030.16367437074 -2.476402696411 -1030.06517861260 0.098495758138 -1030.24507123867 -0.179892626074 -1030.27568793278 -0.030616694111 -1030.27782307265 -0.002135139869 -1030.27827097281 -0.000447900158 -1030.27829321496 -0.000022242149 -1030.27836408199 -0.000070867026 -1030.27836267342 0.000001408569 -1030.27836490840 -0.000002234982 -1030.27836490207 0.000000006327 -1030.27836503772 -0.000000135651 -1030.27836504456 -0.000000006841 -1030.27836504484 -0.000000000279 -1030.27836504489 -0.000000000043 -1030.27836504490 -0.000000000010 -1030.27836504 20 1.025568311673e+03 -5.733938960648e+03 2.017369563489e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777720. IVT= 183262 IEndB= 183262 NGot= 402653184 MDV= 37200017 LenX= 37200017 LenY= 37145752 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= 27028 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= 402652588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371605155. 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= 27028 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= 1.18D-14 1.00D-09 XBig12= 3.07D+02 7.56D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.18D-14 1.00D-09 XBig12= 7.20D+01 2.69D+00. 108 vectors produced by pass 2 Test12= 1.18D-14 1.00D-09 XBig12= 2.79D-01 7.37D-02. 108 vectors produced by pass 3 Test12= 1.18D-14 1.00D-09 XBig12= 1.09D-04 7.13D-04. 84 vectors produced by pass 4 Test12= 1.18D-14 1.00D-09 XBig12= 1.73D-08 1.39D-05. 8 vectors produced by pass 5 Test12= 1.18D-14 1.00D-09 XBig12= 1.88D-12 1.21D-07. 3 vectors produced by pass 6 Test12= 1.18D-14 1.00D-09 XBig12= 7.92D-16 1.85D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 527 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 207.667 -5.146 156.413 9.300 18.850 122.429 324.331 -14.166 295.024 26.452 73.266 256.084 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6886.600S 2018-04-19T09:04:07.000+02:00 -18.85827 -18.81718 -18.81201 -18.80442 -18.77997 -18.76756 -18.73919 -10.08492 -10.02945 -10.02717 -9.97935 -9.96448 -9.94113 -9.93479 -9.93058 -9.91823 -9.91786 -9.91746 -9.91689 -9.91528 -1.07083 -1.00797 -0.99905 -0.97328 -0.95460 -0.93065 -0.91162 -0.79326 -0.75719 -0.71350 -0.69536 -0.68545 -0.64908 -0.64015 -0.60482 -0.55942 -0.55803 -0.54428 -0.52975 -0.52046 -0.50073 -0.47330 -0.46715 -0.46277 -0.45584 -0.44924 -0.44061 -0.42573 -0.41996 -0.41377 -0.40511 -0.39029 -0.38481 -0.38432 -0.37825 -0.37282 -0.36916 -0.36409 -0.34499 -0.34120 -0.33148 -0.32246 -0.31725 -0.31011 -0.30681 -0.29489 -0.28952 -0.28635 -0.26158 -0.25070 -0.24742 -0.23707 -0.23449 -0.22338 -0.20834 -0.12290 -0.08670 -0.05195 -0.04992 -0.00142 0.00973 0.03205 0.06412 0.07441 0.08001 0.08238 0.09434 0.09722 0.10740 0.11089 0.12074 0.12525 0.12851 0.13013 0.13828 0.14258 0.14911 0.15202 0.15839 0.16440 0.16852 0.17142 0.18026 0.19148 0.20582 0.21528 0.21920 0.22545 0.23667 0.23773 0.25676 0.26094 0.26791 0.27696 0.27957 0.28732 0.30458 0.31324 0.31884 0.32096 0.32846 0.33573 0.34288 0.34632 0.35245 0.35939 0.36107 0.37185 0.37816 0.38408 0.38532 0.39110 0.40557 0.40966 0.41612 0.42730 0.43490 0.44228 0.44958 0.46120 0.46470 0.47050 0.48566 0.50311 0.51763 0.52330 0.54612 0.54715 0.57241 0.57483 0.59419 0.59946 0.61633 0.62406 0.63113 0.64364 0.64781 0.67211 0.69032 0.70137 0.71081 0.72049 0.73534 0.75207 0.76337 0.78075 0.79462 0.80811 0.82019 0.83018 0.83964 0.84632 0.85455 0.88411 0.89004 0.90184 0.90752 0.91177 0.92970 0.93952 0.94596 0.97843 0.98026 0.99437 1.02493 1.02893 1.03864 1.04398 1.04539 1.07913 1.10291 1.11096 1.12602 1.14475 1.15696 1.17251 1.18479 1.21383 1.24159 1.26590 1.30748 1.33621 1.37265 1.39207 1.48575 1.58763 1.64522 1.67432 1.69169 1.72515 1.75702 1.79666 22.28979 22.37166 22.45811 22.51233 22.53272 22.54536 22.58019 22.60184 22.62021 22.63306 22.66734 22.67780 22.76793 41.42659 41.48757 41.49800 41.50714 41.52166 41.52688 41.53758 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 O O O 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 -0.540856 -0.465009 -0.429009 -0.179118 -0.371031 -0.458540 -0.240019 0.140309 -0.596494 -0.224673 0.128082 -0.049590 0.467208 0.138608 -0.376551 -0.377627 -0.425826 -0.227548 -0.227555 -0.236021 0.268434 0.274069 0.244005 0.239013 0.179620 0.246266 0.401247 0.258837 0.245938 0.372108 0.351171 0.230426 0.227968 0.231878 0.400490 0.379791 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 19 20 O O O O O O O C C C C C C C C C C C C C -0.139609 -0.092901 -0.077838 -0.179118 0.029459 -0.078748 -0.240019 0.140309 -0.078420 0.043761 0.128082 0.189422 0.467208 0.138608 0.049335 -0.118790 -0.179888 0.002878 0.000414 -0.004143 0.00000 1.52213052e+00 -1.28481005e+00 3.72428326e-02 2.07666917e+02 -5.14624970e+00 1.56413328e+02 9.29960417e+00 1.88502003e+01 1.22429390e+02 -0.0007 -0.0006 -0.0004 2.5816 6.0899 8.8473 25.9044 30.8758 43.3064 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.5626 30.7182 43.2762 57.7859 73.3757 82.3054 87.3946 134.6180 150.9352 164.4509 181.6299 191.3504 202.7729 230.5268 249.5484 272.1449 313.5776 329.2228 349.5817 381.2365 403.7350 410.9067 428.6691 447.9020 460.9306 476.3492 509.0716 518.5297 531.2291 558.7508 568.9525 595.4386 617.6732 646.1351 664.8288 681.3009 706.3004 721.3283 766.4729 775.2132 809.9054 832.6442 859.3721 877.3461 904.9177 931.6084 970.5758 981.3564 984.1040 990.7859 991.8389 998.9900 1016.2540 1028.2135 1030.8960 1042.8576 1053.3511 1076.4631 1095.2146 1111.5436 1169.7543 1174.1645 1190.5874 1214.9230 1223.2449 1233.4411 1236.5124 1241.8653 1296.6553 1303.6687 1321.9381 1332.3250 1341.5198 1365.6272 1377.8508 1383.0189 1393.0920 1441.5185 1442.4914 1458.4134 1476.8568 1484.4493 1591.9765 1595.3136 1614.0295 1619.8781 2955.0848 2981.0362 3016.1699 3070.4405 3082.4604 3084.9665 3122.5468 3129.6819 3141.2468 3150.8735 3166.3486 3367.6125 3395.1969 3444.1157 3514.3327 3526.4558 6.3025 6.1417 4.8732 7.6250 5.8814 6.1109 7.8436 7.9328 6.4000 5.0857 6.7030 4.3166 3.3706 5.9068 4.1356 3.9952 4.4278 2.8649 1.6333 2.8549 3.0608 3.5268 5.3415 3.9312 3.6192 1.2875 3.5110 3.2055 2.3677 1.8636 2.4010 2.4816 6.1429 2.1532 2.7084 1.4591 2.2958 2.6281 2.4577 3.7592 4.8752 3.1628 1.2425 2.7548 2.6291 1.7057 4.0715 1.3995 3.5874 6.0238 3.3257 1.3574 3.9063 2.2214 1.9520 3.1832 3.1992 2.1998 2.1287 2.9559 1.1310 1.0542 1.1226 2.1555 1.3968 1.3067 1.2146 1.2576 1.3662 1.7128 1.1687 1.2625 1.2940 1.7074 1.4920 7.2617 1.4994 1.6591 1.3460 1.1399 1.0868 2.2801 6.5242 8.5684 6.1253 8.8844 1.0698 1.0826 1.0605 1.0850 1.0943 1.1015 1.0858 1.0871 1.0923 1.0963 1.1016 1.0663 1.0640 1.0648 1.0644 1.0647 0.0024 0.0034 0.0054 0.0150 0.0187 0.0244 0.0353 0.0847 0.0859 0.0810 0.1303 0.0931 0.0817 0.1849 0.1517 0.1743 0.2565 0.1830 0.1176 0.2445 0.2940 0.3508 0.5783 0.4647 0.4530 0.1721 0.5361 0.5078 0.3937 0.3428 0.4579 0.5184 1.3808 0.5296 0.7053 0.3990 0.6748 0.8057 0.8507 1.3310 1.8841 1.2920 0.5406 1.2493 1.2684 0.8722 2.2598 0.7941 2.0470 3.4840 1.9276 0.7981 2.3769 1.3837 1.2223 2.0397 2.0914 1.5018 1.5044 2.1517 0.9118 0.8563 0.9375 1.8746 1.2315 1.1713 1.0941 1.1428 1.3534 1.7151 1.2033 1.3204 1.3721 1.8761 1.6688 8.1836 1.7145 2.0313 1.6501 1.4285 1.3966 2.9603 9.7420 12.8481 9.4015 13.7354 5.5044 5.6685 5.6844 6.0265 6.1263 6.1763 6.2378 6.2738 6.3502 6.4129 6.5071 7.1248 7.2267 7.4420 7.7452 7.8008 0.2258 0.8941 0.4300 0.6552 1.2222 0.8526 5.3079 4.3061 1.0951 4.5780 2.1242 1.3262 2.1707 16.6359 32.2168 29.9660 24.7623 26.9438 139.5040 30.9753 14.1443 10.9582 13.7203 4.7895 21.4775 65.7427 5.1687 25.3234 22.2960 13.6289 62.9728 79.0401 2.1206 18.1523 98.1468 210.3740 24.4605 21.1502 33.1906 19.8159 3.8183 0.7200 0.6591 9.5375 32.7690 15.5971 56.4676 1.7247 89.9661 11.6364 36.7542 1.0823 19.1474 5.9924 17.5664 258.5344 20.2474 80.2383 38.2931 60.1501 47.3457 0.0361 0.6411 6.7834 26.6426 85.7197 26.6624 43.4202 17.8498 56.9059 18.8973 0.0072 3.8381 54.7083 8.7246 0.4381 25.6571 17.3148 98.3158 14.7336 7.6337 15.5338 23.0729 51.5968 5.7197 161.3050 37.3682 62.2735 7.0373 5.8786 46.0473 0.6166 3.6511 0.0489 16.9278 30.3156 19.0377 302.9717 58.0216 31.2893 52.3335 12.4503 8 8 8 8 8 8 8 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 0.03 -0.11 0.03 -0.08 0.13 -0.02 0.19 0.09 -0.08 -0.06 -0.13 0.11 -0.01 -0.10 -0.02 0.14 -0.02 0.04 0.00 -0.14 0.00 -0.01 -0.10 0.02 -0.04 -0.10 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