Gaussian 09 GINC-KIMIK2020 CBGUSER 000240536 EM64L-G09RevD.01 25-Jan-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 220.1366999999999 0 1 AuxInfo=1/0/N:13,12,16,17,10,11,7,14,15,6,8,9,5,3,4,1,2/E:(3,4)(8,9)(11,12)(14,15)(16,17)/CRV:1.3,6.3,11.3,12.3,14.1,15.1/rA:39OOO1O1CCCC3C3CC3CC3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s3s5;s2s4s5;s6;s6;s7;s11;s1;s2;s14;s15;s6;s7;s7;s10;s10;s10;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1794.inp" -scrdir="/scratch/" chk=000240536.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000240536 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 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 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 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 (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 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 10 10 10 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 8 14 9 15 8 9 6 7 8 9 10 11 18 12 19 20 21 22 23 13 24 25 26 27 28 29 16 30 31 17 32 33 34 35 36 37 38 39 1.3703 1.4674 1.3765 1.4642 1.2088 1.2059 1.5693 1.549 1.5351 1.5338 1.5295 1.5114 1.1237 1.5234 1.1089 1.1117 1.0975 1.1019 1.0936 1.3301 1.0949 1.0955 1.0979 1.1012 1.0815 1.0803 1.5132 1.1038 1.1048 1.5142 1.1051 1.1049 1.0995 1.1019 1.0949 1.0971 1.1011 1.0964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 6 6 6 7 7 8 5 5 5 10 10 11 5 5 5 12 12 19 1 1 3 2 2 4 6 6 6 21 21 22 6 6 13 7 7 7 25 25 26 11 11 28 1 1 1 16 16 30 2 2 2 17 17 32 14 14 14 34 34 35 15 15 15 37 37 38 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 14 15 7 8 9 8 9 9 10 11 18 11 18 18 12 19 20 19 20 20 3 5 5 4 5 5 21 22 23 22 23 23 13 24 24 25 26 27 26 27 27 28 29 29 16 30 31 30 31 31 17 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 117.8608 117.663 109.7831 110.9529 106.5771 109.6633 110.5956 109.2308 112.7001 110.5601 106.003 109.2077 108.4885 109.7978 114.0308 108.9045 108.3218 109.9367 108.9729 106.3838 121.5901 110.3127 128.0705 122.0206 108.8307 129.0948 110.5969 111.5509 112.409 106.7102 107.4023 107.9082 123.2751 114.4612 122.2542 111.0473 111.6046 111.9861 107.4538 107.3716 107.1322 122.87 124.1919 112.938 108.996 108.7022 100.575 113.1476 113.4165 111.157 109.8689 100.7023 108.5535 113.3431 112.6404 110.9939 111.5366 110.9306 111.9098 106.4106 107.8596 107.9509 111.7113 111.0565 111.4404 107.2738 107.7865 107.3539 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 8 8 8 15 15 9 9 9 7 7 7 8 8 8 9 9 9 6 6 6 8 8 8 9 9 9 6 6 7 7 9 9 6 6 7 7 8 8 5 5 5 11 11 11 18 18 18 5 5 10 10 18 18 5 5 5 19 19 19 20 20 20 6 6 24 24 1 1 1 30 30 30 31 31 31 2 2 2 32 32 32 33 33 33 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 8 8 14 14 14 9 9 15 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 3 5 16 30 31 4 5 17 32 33 10 11 18 10 11 18 10 11 18 12 19 20 12 19 20 12 19 20 1 3 1 3 1 3 2 4 2 4 2 4 21 22 23 21 22 23 21 22 23 13 24 13 24 13 24 25 26 27 25 26 27 25 26 27 28 29 28 29 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 -9.4419 172.2959 -77.5459 46.1961 162.993 1.4431 178.9998 78.5563 -161.6372 -45.0197 59.8975 -177.5699 -58.6295 -61.4785 61.0541 179.9946 179.7068 -57.7606 61.1799 164.9478 -71.8687 43.439 -72.9054 50.2782 165.5858 47.6208 170.8043 -73.888 -175.4963 6.384 63.0574 -115.0622 -58.2936 123.5868 -69.1925 108.1381 50.0897 -132.5796 170.8736 -11.7958 177.5607 58.9618 -62.4016 54.2724 -64.3266 174.31 -65.3762 176.0249 54.6615 116.7078 -64.3898 -118.7418 60.1606 0.0949 178.9973 173.486 -66.6426 53.4618 50.865 170.7364 -69.1593 -65.3661 54.5053 174.6096 179.2128 -0.8929 0.3942 -179.7116 77.1154 -41.3173 -161.9475 -43.9478 -162.3804 76.9894 -171.7476 69.8198 -50.8104 53.2025 -66.5185 173.8402 -58.5762 -178.2971 62.0616 174.3541 54.6332 -65.0081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 202 234 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 39 39 39 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= 53724 LenC2= 10059 LenP2D= 32611. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.77D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00168 0.00313 0.00368 0.00461 0.00471 0.00575 0.00606 0.00742 0.00775 0.00828 0.01533 0.01639 0.02013 0.02079 0.03013 0.03020 0.03369 0.03934 0.04127 0.04571 0.04817 0.05003 0.05051 0.05137 0.05255 0.05429 0.05522 0.05564 0.05611 0.05693 0.05715 0.05756 0.05771 0.05818 0.05854 0.05907 0.06835 0.08662 0.09268 0.11566 0.11653 0.12748 0.13706 0.13788 0.14178 0.15803 0.15880 0.15988 0.15998 0.16000 0.16000 0.16000 0.16001 0.16003 0.16005 0.16012 0.16022 0.16054 0.16127 0.16875 0.17813 0.18939 0.19818 0.21987 0.22010 0.22267 0.23303 0.24893 0.25064 0.25488 0.25962 0.26625 0.27202 0.28280 0.28965 0.29564 0.30306 0.30803 0.30979 0.31176 0.31433 0.32411 0.32687 0.32766 0.33112 0.33136 0.33161 0.33172 0.33282 0.33475 0.33554 0.33723 0.33921 0.33958 0.33996 0.34100 0.34151 0.34183 0.34251 0.34414 0.34942 0.35806 0.35967 0.36207 0.36527 0.40335 0.49509 0.51751 0.59680 0.86696 1.01038 RFO step: Lambda=-3.77332809D-07. 1 2 3 0.00155748 0.00000124 0.00000000 0.00000094 0.00000015 0.00000015 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 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 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 2.62531 2.83253 2.63404 2.82979 2.36771 2.36356 3.01004 2.97743 2.92532 2.91790 2.93297 2.87643 2.09266 2.91643 2.09025 2.09083 2.08720 2.08343 2.08743 2.56280 2.07489 2.09008 2.08662 2.08001 2.07134 2.07551 2.89271 2.08653 2.08228 2.89321 2.08215 2.08616 2.08266 2.08414 2.09018 2.08616 2.08375 2.08999 2.03457 2.03088 1.90215 1.93909 1.86505 1.95243 1.93874 1.86450 1.96993 1.97105 1.82075 1.92444 1.89167 1.87936 2.05160 1.88118 1.85771 1.90434 1.89435 1.86629 2.13869 1.94463 2.19983 2.15269 1.92652 2.20316 1.90375 1.93993 1.95272 1.88596 1.88012 1.89926 2.16324 2.01913 2.10050 1.90923 1.94018 1.94606 1.87731 1.89516 1.89408 2.12088 2.12400 2.03830 1.92383 1.89388 1.80534 1.94917 1.96019 1.92525 1.93730 1.80479 1.88912 1.95752 1.94456 1.92476 1.93407 1.93365 1.91297 1.89169 1.89399 1.89658 1.93819 1.93278 1.91233 1.90385 1.88732 1.88811 -0.11457 3.03616 -1.46210 0.67740 2.72205 -0.02829 3.07226 1.49437 -2.68655 -0.64481 1.07954 -3.00603 -0.97033 -1.07954 1.11808 -3.12941 -3.10725 -0.90964 1.12607 2.77627 -1.34762 0.64948 -1.35578 0.80352 2.80061 0.72598 2.88528 -1.40082 2.98798 -0.14409 0.85788 -2.27419 -1.26715 1.88397 -1.12943 1.96966 0.94333 -2.24078 3.07697 -0.10713 -3.06553 1.13997 -0.98721 0.99522 -1.08247 3.07353 -1.05789 -3.13557 1.02043 2.03498 -1.13389 -2.02639 1.08793 0.03431 -3.13456 -3.12301 -1.05237 1.06370 1.01260 3.08324 -1.08387 -1.01520 1.05544 -3.11167 3.11261 -0.02624 -0.00050 -3.13935 1.13767 -0.96281 -3.05564 -0.96900 -3.06948 1.12088 3.14072 1.04024 -1.05259 0.98150 -1.13652 3.06528 -1.02768 3.13748 1.05609 3.08823 0.97021 -1.11118 0.00002 -0.00003 -0.00002 -0.00004 -0.00003 -0.00003 0.00010 -0.00005 0.00008 0.00001 0.00005 0.00008 -0.00003 0.00001 0.00000 0.00001 0.00000 -0.00003 0.00001 0.00005 -0.00004 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00006 0.00013 0.00001 -0.00003 0.00001 -0.00005 -0.00001 0.00005 -0.00001 0.00002 -0.00002 -0.00003 -0.00004 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00007 -0.00007 0.00014 0.00003 -0.00003 0.00001 0.00003 0.00002 0.00000 -0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00004 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00003 0.00001 -0.00002 0.00004 0.00001 -0.00004 0.00002 -0.00001 -0.00003 -0.00004 -0.00004 0.00006 0.00006 0.00006 -0.00002 -0.00002 -0.00002 -0.00004 -0.00001 -0.00002 0.00001 0.00002 0.00005 0.00006 0.00008 -0.00001 0.00002 -0.00007 -0.00005 0.00003 0.00004 0.00003 -0.00004 -0.00004 -0.00005 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00002 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00019 -0.00028 -0.00025 -0.00022 -0.00032 -0.00035 -0.00032 -0.00042 -0.00023 -0.00028 -0.00035 -0.00019 -0.00024 -0.00031 -0.00017 -0.00022 -0.00029 2.62535 2.83238 2.63397 2.82959 2.36758 2.36346 3.01013 2.97722 2.92540 2.91795 2.93297 2.87659 2.09265 2.91639 2.09025 2.09086 2.08719 2.08337 2.08743 2.56277 2.07482 2.09004 2.08665 2.08003 2.07133 2.07549 2.89268 2.08654 2.08230 2.89319 2.08218 2.08617 2.08267 2.08411 2.09016 2.08616 2.08373 2.08998 2.03447 2.03083 1.90201 1.93985 1.86537 1.95233 1.93824 1.86416 1.97005 1.97148 1.82056 1.92480 1.89123 1.87898 2.05147 1.88122 1.85770 1.90439 1.89441 1.86631 2.13848 1.94448 2.20017 2.15276 1.92639 2.20325 1.90391 1.94004 1.95268 1.88575 1.88002 1.89931 2.16321 2.01910 2.10055 1.90928 1.94015 1.94610 1.87730 1.89513 1.89407 2.12094 2.12413 2.03811 1.92393 1.89383 1.80515 1.94921 1.96026 1.92526 1.93745 1.80469 1.88906 1.95752 1.94460 1.92473 1.93408 1.93365 1.91297 1.89166 1.89393 1.89667 1.93818 1.93289 1.91225 1.90384 1.88728 1.88816 -0.11538 3.03653 -1.46137 0.67821 2.72276 -0.02848 3.07266 1.49280 -2.68812 -0.64649 1.07838 -3.00626 -0.97091 -1.08099 1.11755 -3.13028 -3.10890 -0.91035 1.12500 2.77519 -1.34871 0.64842 -1.35605 0.80324 2.80037 0.72488 2.88417 -1.40189 2.98883 -0.14200 0.85843 -2.27240 -1.26571 1.88665 -1.12767 1.97203 0.94483 -2.23865 3.07785 -0.10564 -3.06636 1.13923 -0.98808 0.99343 -1.08416 3.07171 -1.05916 -3.13676 1.01912 2.03378 -1.13527 -2.02680 1.08733 0.03334 -3.13571 -3.12402 -1.05337 1.06268 1.01162 3.08226 -1.08487 -1.01626 1.05438 -3.11275 3.11249 -0.02613 -0.00042 -3.13905 1.13746 -0.96299 -3.05592 -0.96925 -3.06970 1.12056 3.14037 1.03992 -1.05301 0.98127 -1.13680 3.06493 -1.02787 3.13725 1.05579 3.08806 0.96999 -1.11147 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000143 0.000030 0.006119 0.001557 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.118555e-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 R37 R38 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 10 10 10 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 8 14 9 15 8 9 6 7 8 9 10 11 18 12 19 20 21 22 23 13 24 25 26 27 28 29 16 30 31 17 32 33 34 35 36 37 38 39 1.3893 1.4989 1.3939 1.4975 1.2529 1.2507 1.5928 1.5756 1.548 1.5441 1.5521 1.5221 1.1074 1.5433 1.1061 1.1064 1.1045 1.1025 1.1046 1.3562 1.098 1.106 1.1042 1.1007 1.0961 1.0983 1.5308 1.1041 1.1019 1.531 1.1018 1.1039 1.1021 1.1029 1.1061 1.104 1.1027 1.106 -DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 9 6 6 6 7 7 8 5 5 5 10 10 11 5 5 5 12 12 19 1 1 3 2 2 4 6 6 6 21 21 22 6 6 13 7 7 7 25 25 26 11 11 28 1 1 1 16 16 30 2 2 2 17 17 32 14 14 14 34 34 35 15 15 15 37 37 38 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 14 15 7 8 9 8 9 9 10 11 18 11 18 18 12 19 20 19 20 20 3 5 5 4 5 5 21 22 23 22 23 23 13 24 24 25 26 27 26 27 27 28 29 29 16 30 31 30 31 31 17 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 116.5723 116.361 108.985 111.1014 106.8593 111.8659 111.0817 106.8277 112.8687 112.9329 104.3215 110.2625 108.3846 107.6792 117.5482 107.7839 106.439 109.1109 108.5385 106.9306 122.5379 111.4188 126.041 123.3403 110.3812 126.2317 109.0767 111.1495 111.8824 108.0575 107.7229 108.8197 123.9443 115.6874 120.3499 109.3909 111.1642 111.5012 107.5619 108.5847 108.5228 121.5177 121.696 116.7861 110.2274 108.5115 103.4385 111.679 112.3105 110.3088 110.9993 103.4068 108.2384 112.1579 111.4149 110.2808 110.8138 110.7899 109.6053 108.3857 108.5176 108.6663 111.0501 110.7403 109.5683 109.0824 108.1356 108.1809 -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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 14 14 8 8 8 15 15 9 9 9 7 7 7 8 8 8 9 9 9 6 6 6 8 8 8 9 9 9 6 6 7 7 9 9 6 6 7 7 8 8 5 5 5 11 11 11 18 18 18 5 5 10 10 18 18 5 5 5 19 19 19 20 20 20 6 6 24 24 1 1 1 30 30 30 31 31 31 2 2 2 32 32 32 33 33 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 8 8 14 14 14 9 9 15 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 3 5 16 30 31 4 5 17 32 33 10 11 18 10 11 18 10 11 18 12 19 20 12 19 20 12 19 20 1 3 1 3 1 3 2 4 2 4 2 4 21 22 23 21 22 23 21 22 23 13 24 13 24 13 24 25 26 27 25 26 27 25 26 27 28 29 28 29 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 -6.5646 173.959 -83.7721 38.812 155.9622 -1.6207 176.0276 85.6211 -153.9278 -36.9448 61.8529 -172.233 -55.5959 -61.853 64.0611 -179.3018 -178.0324 -52.1183 64.5188 159.0687 -77.2128 37.2122 -77.6803 46.0382 160.4631 41.5956 165.3141 -80.2609 171.1987 -8.2555 49.1529 -130.3013 -72.6025 107.9433 -64.7113 112.853 54.0486 -128.3871 176.2976 -6.138 -175.6419 65.3157 -56.5632 57.0217 -62.0207 176.1004 -60.6126 -179.655 58.4662 116.5959 -64.967 -116.1033 62.3338 1.9656 -179.5973 -178.9355 -60.2966 60.9454 58.0178 176.6567 -62.1013 -58.1665 60.4724 -178.2856 178.3395 -1.5033 -0.0284 -179.8712 65.1837 -55.1648 -175.0752 -55.5196 -175.8682 64.2214 179.9501 59.6015 -60.3089 56.2359 -65.1177 175.6275 -58.8818 179.7646 60.5098 176.9425 55.5889 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 220.1366999999999 AuxInfo=1/0/N:13,12,16,17,10,11,7,14,15,6,8,9,5,3,4,1,2/E:(3,4)(8,9)(11,12)(14,15)(16,17)/CRV:1.3,6.3,11.3,12.3,14.1,15.1/rA:39OOO1O1CCCC3C3CC3CC3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s3s5;s2s4s5;s6;s6;s7;s11;s1;s2;s14;s15;s6;s7;s7;s10;s10;s10;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.050560 0.000000 2.252648 4.698460 0.000000 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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 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 1.13234 0.85928 0.94494 0.90139 1.13067 1.08995 1.22367 0.31405 0.23284 0.44779 1.13232 0.85932 0.94296 0.89920 0.99668 1.23139 1.21897 0.14277 0.44220 0.40403 1.13242 0.85922 0.96913 0.84400 1.17111 1.21416 1.03639 0.29313 0.33732 0.35205 1.13243 0.85920 0.97155 0.83959 1.29934 1.05047 1.06704 0.41854 0.32163 0.22541 1.17430 0.81369 0.72077 0.61596 0.83974 0.88758 0.88341 0.00651 -0.03301 -0.04037 1.17432 0.81401 0.72391 0.61645 0.91648 0.82470 0.88253 0.13409 0.05750 0.05368 1.17428 0.81416 0.72359 0.64910 0.93541 0.89192 0.83612 0.19502 0.08658 0.12111 1.17454 0.81377 0.79883 0.25751 0.91368 0.80699 0.75193 0.09341 0.03906 0.14954 1.17454 0.81375 0.79993 0.25492 0.83653 0.78369 0.85181 0.04719 0.13404 0.09969 1.17419 0.81425 0.72169 0.71638 0.92147 0.90338 0.90706 0.21047 0.20885 0.20582 1.17444 0.81397 0.76026 0.44408 0.95078 0.76209 0.88312 0.02915 0.19311 0.01956 1.17418 0.81426 0.72001 0.71747 0.94212 0.86205 0.92885 0.24832 0.13636 0.20826 1.17440 0.81419 0.75186 0.60795 0.93211 0.78176 0.92752 0.15918 0.26769 0.23347 1.17442 0.81416 0.75256 0.59573 0.75878 0.93745 0.89023 0.09485 0.17005 0.07712 1.17441 0.81418 0.75218 0.59393 0.78035 0.88236 0.92583 0.10518 0.07473 0.15781 1.17419 0.81438 0.72755 0.67394 0.94031 0.94047 0.85662 0.22471 0.23106 0.10426 1.17419 0.81438 0.72763 0.67252 0.93900 0.86418 0.93285 0.23507 0.11018 0.21706 0.50816 0.26064 0.51395 0.26880 0.50961 0.26174 0.51256 0.25746 0.50736 0.22541 0.51803 0.25578 0.51330 0.21380 0.51518 0.27430 0.51579 0.25115 0.50654 0.22125 0.52015 0.26167 0.52089 0.25927 0.51156 0.25767 0.51589 0.27012 0.51557 0.26719 0.51075 0.25911 0.51013 0.24243 0.50566 0.23937 0.51190 0.26946 0.51154 0.26373 0.50853 0.23247 0.51070 0.26660 1.3216 -1.5382 -1.1278 2.3204 -92.9438 -103.5417 -102.6743 4.6071 0.1077 -0.3206 6.7762 -3.8218 -2.9544 4.6071 0.1077 -0.3206 53.4269 -59.5759 70.6236 13.6145 -46.0037 34.0832 5.3289 -7.1365 26.6121 4.1513 -2237.0619 -1982.5361 -1094.1260 64.4156 44.2315 26.2142 8.8062 38.3559 29.1782 -680.2927 -577.9487 -496.0569 -6.9826 11.3962 10.5634 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 0 220.1366999999999 AuxInfo=1/0/N:13,12,16,17,10,11,7,14,15,6,8,9,5,3,4,1,2/E:(3,4)(8,9)(11,12)(14,15)(16,17)/CRV:1.3,6.3,11.3,12.3,14.1,15.1/rA:39OOO1O1CCCC3C3CC3CC3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s3s5;s2s4s5;s6;s6;s7;s11;s1;s2;s14;s15;s6;s7;s7;s10;s10;s10;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.224931 0.000000 2.317825 4.647979 0.000000 3.041427 2.328859 3.528523 0.000000 2.428389 2.413748 2.499704 2.496295 0.000000 3.819694 2.921774 2.902883 3.474600 1.592845 0.000000 2.884088 2.890251 3.650931 3.625480 1.575586 2.579247 0.000000 1.389254 3.729013 1.252936 2.775192 1.548011 2.590159 2.587579 0.000000 2.995950 1.393872 3.405628 1.250742 1.544084 2.519516 2.572322 2.482835 0.000000 4.334291 4.366175 3.102344 4.846090 2.620599 1.552062 3.096939 3.124588 3.929700 0.000000 4.449745 3.435051 3.012548 3.447601 2.596830 1.522143 3.950407 3.131336 2.922599 2.522332 0.000000 3.001270 3.238243 4.584038 3.800819 2.667112 3.984120 1.543308 3.363144 3.015310 4.629558 5.202900 0.000000 5.625486 3.644591 4.315688 3.983847 3.647718 2.541944 4.901079 4.381028 3.539419 3.572437 1.356176 6.067789 0.000000 1.498910 5.608057 2.751778 4.027479 3.821943 5.046984 4.338365 2.457592 4.300577 5.384708 5.437072 4.358599 6.637341 0.000000 5.299557 1.497459 5.802388 2.762401 3.809471 4.258521 4.321356 4.940244 2.457409 5.762678 4.409062 4.361970 4.252251 6.554288 0.000000 2.485269 5.836595 3.333035 3.795640 4.476736 5.646491 5.299946 3.200029 4.490465 6.249836 5.679572 5.249602 6.710017 1.530757 6.490377 0.000000 5.536329 2.495911 6.574905 3.318537 4.572534 5.390472 4.759972 5.555711 3.229951 6.826483 5.723652 4.276527 5.725907 6.716043 1.531021 6.615726 0.000000 4.568339 2.536598 3.977064 3.824727 2.153162 1.107388 2.688080 3.494592 2.707028 2.172409 2.137058 4.006996 2.616915 5.914509 3.825900 6.500850 5.011384 0.000000 2.970904 3.954380 3.561940 4.454425 2.184157 2.930608 1.106113 2.696735 3.495135 2.875755 4.347166 2.173262 5.442134 4.243153 5.407738 5.439330 5.852861 3.231172 0.000000 3.956814 2.753512 4.433889 4.147954 2.166403 2.577201 1.106420 3.484394 2.942485 3.096347 4.013865 2.166048 4.744788 5.422283 4.164965 6.322269 4.726496 2.237082 1.777762 0.000000 5.402772 4.953957 3.966043 5.610091 3.565111 2.179302 4.056238 4.138935 4.697378 1.104497 2.731398 5.598677 3.464603 6.416216 6.252754 7.203842 7.449489 2.497082 3.881694 3.840025 0.000000 4.048507 5.007737 2.451105 4.997231 2.924013 2.204357 3.568072 2.840844 4.288314 1.102504 2.802527 5.006552 4.018361 4.839203 6.383449 5.723483 7.394752 3.099770 3.169254 3.858302 1.786151 0.000000 4.444034 4.587490 3.698478 5.314080 2.866616 2.215184 2.735384 3.474742 4.280800 1.104621 3.494991 4.227280 4.491652 5.562561 6.054251 6.619057 6.962343 2.525541 2.272787 2.637638 1.784069 1.794835 0.000000 4.240953 4.200077 2.400579 3.603184 2.959792 2.229655 4.422009 2.917267 3.373274 2.861882 1.097983 5.621620 2.132969 4.959388 5.134997 5.106060 6.351477 3.103140 4.669010 4.710996 3.153275 2.700886 3.896769 0.000000 3.910977 4.065202 5.475461 4.890392 3.594400 4.727763 2.176815 4.304621 4.051570 5.158128 6.068575 1.106022 6.910797 5.170473 5.142953 6.182945 4.944849 4.626197 2.488111 2.480391 6.075533 5.595519 4.542252 6.539916 0.000000 3.528204 2.647134 5.082227 3.434353 2.952745 4.230437 2.198079 3.841391 2.723689 5.166786 5.285845 1.104192 5.951758 4.887317 3.505242 5.503173 3.224901 4.086291 3.100050 2.521365 6.058835 5.638706 4.896926 5.799743 1.783122 0.000000 2.340508 3.879107 4.331837 3.781538 2.961194 4.458898 2.199673 3.130384 3.303142 5.045710 5.544274 1.100697 6.524112 3.504626 4.913305 4.430790 4.714839 4.712996 2.543695 3.095154 6.095873 5.195779 4.721503 5.763220 1.791871 1.789687 0.000000 6.300039 4.507611 4.826394 4.505000 4.556721 3.542596 5.908753 5.071437 4.320614 4.460691 2.143558 7.027731 1.096106 7.153804 4.882967 7.037034 6.351041 3.711129 6.432715 5.817837 4.271948 4.742520 5.452016 2.483999 7.918235 6.875531 7.404240 0.000000 6.134088 3.388998 5.101541 4.337157 3.922588 2.802622 4.923111 4.960168 3.707740 3.874872 2.147257 6.040988 1.098312 7.294060 3.892735 7.439221 5.408324 2.413603 5.559980 4.536366 3.683179 4.560242 4.619019 3.119654 6.787403 5.822674 6.657007 1.868906 0.000000 2.125274 6.163471 2.428204 4.681430 4.096544 5.056908 4.670841 2.591938 4.842740 5.112169 5.392953 4.976533 6.666818 1.104147 7.221689 2.193418 7.551304 6.030234 4.366651 5.717520 6.087587 4.380626 5.332516 4.782002 5.728990 5.626173 4.224216 7.145198 7.405652 0.000000 2.056353 6.154197 3.737879 4.734410 4.471338 5.811401 4.644346 3.282100 4.948640 6.087306 6.373208 4.363107 7.575971 1.101893 7.085035 2.199554 7.042247 6.595069 4.476201 5.750378 7.158523 5.592354 6.091283 5.977914 5.013205 4.953409 3.358761 8.154042 8.155608 1.810486 0.000000 6.200063 2.054635 6.520940 3.757071 4.426517 4.558232 4.823267 5.712224 3.277042 6.002421 4.702364 4.994950 4.299111 7.514094 1.101826 7.519844 2.197845 3.893726 5.890153 4.418607 6.329986 6.755940 6.269267 5.571106 5.640595 4.159139 5.698912 4.933196 3.678717 8.117204 8.057086 0.000000 5.364220 2.120341 5.631665 2.451695 4.037291 4.408669 4.884683 4.935550 2.574270 5.959901 4.192714 5.032144 3.928731 6.466151 1.103949 6.177578 2.190196 4.167279 5.918911 4.868428 6.416661 6.456904 6.426882 4.778402 5.929826 4.258417 5.421049 4.347057 3.760468 7.106441 7.107805 1.809961 0.000000 2.789223 5.585715 2.873629 3.444782 4.262798 5.200746 5.367096 3.009679 4.213615 5.864758 4.971295 5.570083 5.933376 2.181001 6.205151 1.102098 6.552561 6.098441 5.566066 6.303381 6.721525 5.321245 6.403749 4.297662 6.579836 5.759975 4.916998 6.145171 6.747427 2.519384 3.111197 7.188744 5.754408 0.000000 2.709313 5.514567 4.006631 3.445966 4.575055 5.886386 5.306781 3.580793 4.272743 6.692193 5.964049 4.998734 6.877749 2.181287 5.980915 1.102879 5.900627 6.604367 5.625125 6.292068 7.663092 6.322583 7.013924 5.545409 5.943415 5.065740 4.174893 7.231517 7.500236 3.107341 2.552767 7.056665 5.687354 1.788216 0.000000 3.441074 6.940344 4.141974 4.864174 5.537055 6.659568 6.311435 4.183138 5.595132 7.150727 6.639978 6.217458 7.674820 2.168604 7.557045 1.106076 7.627209 7.553993 6.355264 7.357951 8.089219 6.521897 7.515259 5.970152 7.090838 6.511999 5.323269 7.928401 8.455576 2.558042 2.540851 8.596910 7.204519 1.792296 1.794601 0.000000 5.747230 2.736240 6.944400 4.001787 4.729714 5.571239 4.550041 5.833014 3.636984 6.887955 6.159871 3.904660 6.236089 7.014211 2.185612 7.123058 1.103950 5.076112 5.620175 4.392943 7.523757 7.536122 6.852160 6.863746 4.356376 2.813987 4.489451 6.982932 5.814476 7.844547 7.222864 2.550738 3.108726 7.168008 6.429519 8.142230 0.000000 4.883040 2.801269 6.148286 2.842702 4.399450 5.466491 4.653898 5.112439 3.048416 6.870907 5.787787 4.004172 5.982128 5.926607 2.180740 5.731897 1.102675 5.299936 5.689958 4.874520 7.610107 7.292807 7.020934 6.248837 4.773952 3.013344 4.190036 6.572699 5.857057 6.837933 6.200150 3.109867 2.515053 5.764239 4.934815 6.698631 1.797369 0.000000 6.537517 3.448161 7.523149 4.126337 5.611291 6.335899 5.859256 6.558645 4.202481 7.809974 6.517664 5.360470 6.347725 7.640058 2.168288 7.391437 1.105977 5.917111 6.955054 5.781181 8.370613 8.387890 7.992572 7.142904 5.985258 4.291203 5.767379 6.853007 5.980389 8.499957 7.969216 2.539459 2.550063 7.293297 6.608968 8.358680 1.789406 1.788885 0.000000 0.5000127 0.3945639 0.3132915 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= 210 210 210 210 210 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 53724 LenC2= 10004 LenP2D= 32210. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 2.06D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 211 211 211 211 211 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -807.948770035951 -807.939566146195 0.009203889756 -808.238125110348 -0.298558964153 -808.267677142225 -0.029552031877 -808.404313451993 -0.136636309768 -808.409935076336 -0.005621624344 -808.410380317148 -0.000445240812 -808.410461529194 -0.000081212046 -808.410471125875 -0.000009596681 -808.410695674553 -0.000224548678 -808.410695411002 0.000000263551 -808.410696142052 -0.000000731050 -808.410696254446 -0.000000112394 -808.410696297841 -0.000000043396 -808.410696298974 -0.000000001132 -808.410696298997 -0.000000000024 -808.410696299027 -0.000000000030 -808.410696299 17 8.054016813748e+02 -4.653550980900e+03 1.657167765126e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754179. IVT= 158584 IEndB= 158584 NGot= 939524096 MDV= 674738998 LenX= 674738998 LenY= 674692761 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.19952972e-01 -6.05165873e-01 -4.43699518e-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 37 38 39 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 1 1 1 1 1 1 0.010945543 -0.010035062 -0.005011395 0.002151875 0.010805098 -0.016507878 -0.044464381 0.048570530 0.020238470 -0.017787752 -0.029096532 0.059582832 -0.000562533 0.004913271 0.000419117 0.008120610 0.002167284 -0.001349381 0.001619773 0.002055410 -0.009838395 0.038493298 -0.034094906 -0.014790190 0.005813389 0.023662106 -0.045579477 -0.010031983 0.006169916 -0.004344227 -0.012012634 -0.006240859 -0.013226804 -0.002812965 -0.011697851 -0.003756298 0.014099181 0.008778702 0.017833552 -0.003856693 -0.007548089 -0.007028699 0.008323683 0.006749032 0.000156914 0.002516672 0.002141101 0.011876041 -0.002067535 -0.010335450 0.001978113 -0.008834958 -0.001334468 0.005612802 0.000433799 -0.000899666 0.001509015 -0.002812078 -0.000329921 0.002655970 0.003584152 0.003966922 0.000920068 0.000399400 -0.000135009 0.000377684 0.001446217 -0.001434532 -0.007312032 -0.000618785 0.001503044 0.003389380 0.001401379 -0.000274094 -0.007302463 0.003884464 -0.000658323 0.001028121 0.000709288 0.001308793 -0.001269106 -0.004533385 0.002793574 0.010708526 0.009674353 -0.001191661 -0.009760677 -0.002349407 -0.001552239 0.001125009 -0.006115247 0.000428402 0.003825149 0.003265100 -0.004430089 0.005207164 0.002028848 -0.001591001 0.000403150 -0.001309848 0.002770624 -0.000394919 0.001081807 -0.002628658 -0.002061435 -0.005853497 -0.003757557 0.001325487 0.001641103 0.001079669 -0.005128228 -0.001122360 0.000581245 0.001931837 0.005512109 -0.001178757 0.002557201 0.059582832 0.012580197 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -808.427153983742 -808.427250837351 -0.000096853609 -808.427246743258 0.000004094093 -808.427251683032 -0.000004939774 -808.427551726941 -0.000300043909 -808.427552051323 -0.000000324383 -808.427552089629 -0.000000038305 -808.427552262833 -0.000000173205 -808.427552295645 -0.000000032812 -808.427552297426 -0.000000001781 -808.427552297530 -0.000000000104 -808.427552297600 -0.000000000071 -808.427552298 12 8.044342929252e+02 -4.601321355021e+03 1.631733563442e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754179. IVT= 158584 IEndB= 158584 NGot= 939524096 MDV= 674738998 LenX= 674738998 LenY= 674692761 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= 23005 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 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 -18.804699 -18.801699 -18.759889 -18.758853 -10.028922 -10.028342 -9.957374 -9.953120 -9.944380 -9.914228 -9.904964 -9.895290 -9.893491 -9.885925 -9.885624 -9.878833 -9.876303 -1.009864 -1.003262 -0.929830 -0.927486 -0.765640 -0.708993 -0.700653 -0.688904 -0.655354 -0.640971 -0.600148 -0.581335 -0.557503 -0.541677 -0.513723 -0.490882 -0.484391 -0.464286 -0.428080 -0.422957 -0.420621 -0.408269 -0.403624 -0.398425 -0.394169 -0.387193 -0.375746 -0.371847 -0.365766 -0.356213 -0.349363 -0.341149 -0.338135 -0.332364 -0.328297 -0.323617 -0.321089 -0.314381 -0.308241 -0.303489 -0.296100 -0.285606 -0.277607 -0.275565 -0.257285 -0.250783 -0.227667 -0.223641 -0.219105 -0.049587 -0.046444 -0.019115 0.049620 0.054316 0.086124 0.089393 0.092878 0.099276 0.106115 0.115168 0.121690 0.123281 0.131639 0.134948 0.138647 0.142918 0.148076 0.153071 0.158620 0.163889 0.166834 0.170361 0.173757 0.177512 0.180383 0.181544 0.190676 0.195130 0.197971 0.201546 0.206647 0.209058 0.217209 0.224349 0.230749 0.236042 0.243033 0.254560 0.259098 0.261237 0.264394 0.267662 0.276079 0.286188 0.296507 0.300283 0.308258 0.311590 0.319950 0.323220 0.336087 0.339900 0.349911 0.357256 0.362763 0.371144 0.384681 0.392903 0.398537 0.407459 0.421059 0.427809 0.440840 0.452979 0.460429 0.473223 0.493250 0.496566 0.501650 0.530562 0.538705 0.550062 0.566667 0.568499 0.594802 0.595875 0.614648 0.625001 0.657908 0.670687 0.702038 0.756108 0.774435 0.781168 0.808275 0.824213 0.845127 0.856090 0.868277 0.875840 0.898770 0.908492 0.916992 0.929933 0.937553 0.950297 0.968648 0.989008 0.999736 1.002663 1.039969 1.044458 1.065879 1.079011 1.087780 1.094251 1.099507 1.106397 1.118195 1.121631 1.141486 1.142937 1.157087 1.161104 1.193235 1.195277 1.216214 1.229764 1.262453 1.278364 1.313944 1.327519 1.379025 1.406228 1.410448 1.464229 1.705146 1.725793 1.789348 1.810968 22.370881 22.472725 22.493829 22.502543 22.520735 22.591464 22.613618 22.620228 22.623961 22.669329 22.680902 22.711279 22.719567 41.518170 41.534583 41.572733 41.587608 29.115402 29.115124 29.116385 29.116458 15.955828 15.956236 15.959595 15.959558 15.956582 15.958286 15.957954 15.956762 15.955401 15.956784 15.956519 15.956254 15.956516 2.450231 2.515482 2.815748 2.814303 1.435047 1.474578 1.534357 1.509668 1.494933 1.477160 1.625902 1.550086 1.364116 1.441529 1.585799 1.337356 1.662965 1.375423 1.404393 1.220000 1.483235 1.837963 1.517499 1.303296 1.554654 1.236662 1.356706 1.295517 1.340500 1.346661 1.317975 1.256906 1.273742 1.370710 1.221713 1.290856 1.529411 1.369272 1.213666 1.155554 1.489172 1.677150 1.787973 1.393249 2.290382 2.375962 2.160300 2.379407 1.396336 2.318185 2.310644 1.363656 2.180537 2.100956 1.208630 1.176567 1.221346 1.148367 1.231902 1.221900 1.436965 1.203479 1.092897 1.277666 1.330054 1.228631 1.183005 1.095548 1.433492 1.095742 1.340746 1.105294 1.070211 1.200551 1.268004 1.260489 1.150029 1.251588 1.406793 1.256306 1.270917 1.816644 1.925941 1.376694 1.532152 1.147162 1.238041 1.400257 1.277798 1.620393 1.464756 1.395703 1.622543 1.696293 1.727500 1.634300 1.592242 1.506676 1.745463 1.555579 2.175016 1.712821 2.137037 1.818251 1.984781 1.569454 1.847483 1.756827 2.146597 2.410058 2.202823 2.209877 2.312365 1.908847 2.136928 2.103302 2.565380 2.266564 2.053915 2.127894 2.354042 2.377300 1.944705 1.819812 2.238695 2.130079 2.119792 2.495093 2.461077 1.960858 2.576612 2.730552 2.455148 2.657153 2.650491 2.692492 2.872651 2.782262 2.719606 2.931908 2.979120 2.844800 2.724524 3.050572 2.948227 2.913167 2.812632 2.918845 2.824940 3.021003 2.712671 2.910658 2.796875 2.604448 2.675389 2.623492 2.736600 2.664935 2.665337 2.728669 2.752003 2.664216 2.749612 2.652913 2.745615 2.740113 2.805706 2.638169 2.819446 2.828028 2.810787 3.255113 3.150312 3.218571 2.985039 3.068884 5.069166 5.129383 5.430800 5.465215 57.403250 57.397009 57.402940 57.404509 57.399167 57.408738 57.385347 57.381411 57.404081 57.389847 57.387586 57.386623 57.403567 105.849432 105.846753 105.839697 105.837253 8.044342929252D+02 PT4730.800S 2018-01-25T04:33:59.000+01:00 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 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 H H H H H H -0.276919 -0.269838 -0.208937 -0.185208 0.131422 -0.197690 -0.427292 0.200718 0.203904 -0.783556 -0.030564 -0.751880 -0.650118 -0.265353 -0.260972 -0.687495 -0.687061 0.231200 0.217255 0.228655 0.229979 0.267236 0.226183 0.272901 0.210517 0.233055 0.272211 0.218185 0.219839 0.230771 0.213991 0.217243 0.230144 0.247438 0.254968 0.218641 0.224733 0.258995 0.222701 0.00000 -10.02834 -9.95737 -9.95312 -9.94438 -9.91423 -9.90496 -9.89529 -9.89349 -9.88593 -9.88562 -9.87883 -9.87630 -1.00986 -1.00326 -0.92983 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5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 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 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 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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 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 1.13240 0.85924 0.94900 0.91133 1.10327 1.09464 1.21733 0.30143 0.26446 0.43899 1.13239 0.85927 0.94762 0.91143 0.98485 1.23259 1.19883 0.15579 0.44826 0.40432 1.13251 0.85916 0.97281 0.86428 1.18068 1.17033 1.03204 0.34812 0.34639 0.33541 1.13252 0.85913 0.97498 0.86113 1.29032 1.04276 1.04542 0.43041 0.33674 0.24850 1.17437 0.81371 0.72037 0.63752 0.82967 0.87724 0.87370 0.01123 -0.02599 -0.03568 1.17436 0.81402 0.72493 0.62427 0.91500 0.81388 0.87959 0.12149 0.06093 0.05958 1.17431 0.81418 0.72429 0.65229 0.93556 0.88703 0.82541 0.17352 0.09467 0.12691 1.17466 0.81379 0.80064 0.29252 0.87905 0.78698 0.75750 0.09583 0.04428 0.14719 1.17465 0.81376 0.80181 0.28281 0.82034 0.76947 0.83606 0.05222 0.14300 0.09118 1.17423 0.81428 0.72191 0.72033 0.91078 0.89731 0.90367 0.20244 0.20251 0.20900 1.17448 0.81400 0.76129 0.46244 0.94300 0.75566 0.87432 0.03100 0.19037 0.04327 1.17422 0.81430 0.72091 0.71718 0.93694 0.85735 0.91943 0.24517 0.14226 0.20007 1.17445 0.81424 0.75209 0.61411 0.91819 0.77915 0.91235 0.14499 0.27100 0.24105 1.17445 0.81417 0.75130 0.60905 0.73703 0.95083 0.88265 0.10253 0.15144 0.09202 1.17445 0.81418 0.75111 0.60747 0.78812 0.88464 0.89926 0.10712 0.08186 0.15002 1.17422 0.81440 0.72822 0.67452 0.92685 0.93301 0.85961 0.19696 0.22816 0.11952 1.17423 0.81439 0.72744 0.67773 0.93308 0.85890 0.92683 0.22936 0.11322 0.21396 0.51449 0.25984 0.51429 0.27075 0.51293 0.26986 0.50969 0.26368 0.50812 0.23570 0.51342 0.26322 0.51096 0.21368 0.51082 0.28285 0.51239 0.25728 0.50833 0.23172 0.51307 0.27108 0.51306 0.27671 0.51048 0.25560 0.51640 0.26585 0.51621 0.26344 0.51000 0.25151 0.50797 0.23709 0.50791 0.25786 0.50732 0.28381 0.50879 0.26797 0.50806 0.23890 0.50698 0.27459 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 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 H H H H H H -0.272092 -0.275350 -0.241742 -0.221922 0.123851 -0.188060 -0.408174 0.207546 0.214697 -0.756460 -0.049836 -0.727825 -0.621629 -0.265462 -0.258233 -0.655481 -0.669147 0.225668 0.214959 0.217214 0.226625 0.256181 0.223366 0.275359 0.206331 0.230324 0.259952 0.215851 0.210223 0.233917 0.217752 0.220356 0.238490 0.254938 0.234233 0.208872 0.223244 0.253039 0.218423 0.00000 5.01059931e-01 -5.85229688e-01 -6.01561959e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2736 -1.4875 -1.5290 2.4845 -89.9973 -103.9827 -102.9977 4.4123 1.6554 -1.2026 8.9953 -4.9902 -4.0051 4.4123 1.6554 -1.2026 45.2092 -60.4624 63.2732 13.5366 -49.1671 32.5329 8.6405 -8.0387 24.4419 5.6878 -2330.0897 -2071.5490 -1080.0732 25.5330 37.4458 -21.9954 26.2640 23.6485 49.6491 -722.1980 -608.2719 -505.7473 -11.7700 10.1332 -4.2184 0 -808.4275523 9.932E-9 2.448E-5 6.6877752,-3.7100598,-2.9777154,3.2804333,1.2307657,-0.8940973 C01 [X(C13H22O4)] 0.5010599 -0.5852297 -0.601562 @ -0.000055638 -0.000021137 -0.000041732 0.000009231 0.000014869 0.000018332 -0.000066149 -0.000069177 -0.000038055 -0.000009439 -0.000006308 -0.000036800 -0.000014858 0.000059107 -0.000057396 -0.000025405 -0.000025351 -0.000015383 0.000025081 -0.000001604 0.000034717 0.000031291 -0.000022032 0.000104666 0.000008954 -0.000052318 0.000048243 0.000007907 -0.000005809 -0.000045888 0.000025771 0.000033129 0.000062659 -0.000005485 -0.000008062 0.000007428 0.000024712 -0.000004982 -0.000006487 0.000026449 0.000007645 0.000031572 -0.000032802 -0.000003584 -0.000023725 0.000003140 -0.000009997 0.000002965 -0.000017194 -0.000009639 0.000020212 -0.000027434 0.000013739 -0.000000475 0.000002811 -0.000003751 -0.000006501 0.000008866 0.000005851 0.000001323 -0.000024467 0.000007299 -0.000017531 0.000031727 0.000019162 -0.000024551 0.000014349 0.000003061 -0.000023860 0.000027496 0.000022554 -0.000037895 -0.000004901 -0.000014681 0.000010637 0.000015988 -0.000004118 0.000006593 -0.000006981 -0.000011534 0.000009423 0.000006678 0.000015718 -0.000000343 0.000009576 0.000013038 -0.000000533 0.000002698 0.000007572 -0.000007562 0.000016814 -0.000007014 -0.000011065 0.000003822 0.000003040 -0.000003628 -0.000006887 0.000012719 0.000003344 0.000000810 0.000006830 0.000003847 -0.000009635 0.000014338 0.000000248 -0.000012107 0.000017304 0.000001717 0.000002203 -0.000001151 0.000012048 0.000003621 0.000000726 0.000007982 0.000009383 0.000004547 0.000011454 220.1366999999999 AuxInfo=1/0/N:13,12,16,17,10,11,7,14,15,6,8,9,5,3,4,1,2/E:(3,4)(8,9)(11,12)(14,15)(16,17)/CRV:1.3,6.3,11.3,12.3,14.1,15.1/rA:39OOO1O1CCCC3C3CC3CC3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s3s5;s2s4s5;s6;s6;s7;s11;s1;s2;s14;s15;s6;s7;s7;s10;s10;s10;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000240536 EM64L-G09RevD.01 25-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C13H22O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 220.1366999999999 0 1 AuxInfo=1/0/N:13,12,16,17,10,11,7,14,15,6,8,9,5,3,4,1,2/E:(3,4)(8,9)(11,12)(14,15)(16,17)/CRV:1.3,6.3,11.3,12.3,14.1,15.1/rA:39OOO1O1CCCC3C3CC3CC3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s3s5;s2s4s5;s6;s6;s7;s11;s1;s2;s14;s15;s6;s7;s7;s10;s10;s10;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2692.inp" -scrdir="/scratch/" chk=000240536-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000240536 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 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 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 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 (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| 0.000313 0.000076 0.069506 0.027712 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.448470e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1356.7259810352 214 496 214 66 66 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 39 39 39 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 0 220.1366999999999 AuxInfo=1/0/N:13,12,16,17,10,11,7,14,15,6,8,9,5,3,4,1,2/E:(3,4)(8,9)(11,12)(14,15)(16,17)/CRV:1.3,6.3,11.3,12.3,14.1,15.1/rA:39OOO1O1CCCC3C3CC3CC3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s3s5;s2s4s5;s6;s6;s7;s11;s1;s2;s14;s15;s6;s7;s7;s10;s10;s10;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.224930 0.000000 2.317825 4.647979 0.000000 3.041426 2.328859 3.528522 0.000000 2.428389 2.413748 2.499704 2.496295 0.000000 3.819693 2.921773 2.902882 3.474599 1.592845 0.000000 2.884087 2.890251 3.650931 3.625479 1.575585 2.579247 0.000000 1.389254 3.729013 1.252936 2.775192 1.548011 2.590159 2.587579 0.000000 2.995950 1.393872 3.405628 1.250741 1.544085 2.519516 2.572322 2.482836 0.000000 4.334291 4.366174 3.102345 4.846089 2.620599 1.552062 3.096939 3.124588 3.929701 0.000000 4.449745 3.435051 3.012549 3.447601 2.596831 1.522143 3.950408 3.131336 2.922599 2.522333 0.000000 3.001270 3.238243 4.584038 3.800818 2.667112 3.984121 1.543308 3.363144 3.015310 4.629558 5.202900 0.000000 5.625486 3.644591 4.315688 3.983847 3.647719 2.541944 4.901079 4.381028 3.539418 3.572437 1.356176 6.067789 0.000000 1.498911 5.608056 2.751779 4.027479 3.821943 5.046983 4.338365 2.457592 4.300577 5.384708 5.437072 4.358599 6.637342 0.000000 5.299556 1.497460 5.802388 2.762401 3.809472 4.258521 4.321356 4.940244 2.457409 5.762678 4.409062 4.361970 4.252251 6.554288 0.000000 2.485269 5.836595 3.333035 3.795640 4.476736 5.646490 5.299946 3.200029 4.490465 6.249836 5.679572 5.249601 6.710017 1.530756 6.490377 0.000000 5.536328 2.495911 6.574904 3.318537 4.572534 5.390471 4.759972 5.555711 3.229951 6.826483 5.723651 4.276526 5.725907 6.716042 1.531021 6.615725 0.000000 4.568339 2.536598 3.977065 3.824727 2.153163 1.107389 2.688081 3.494592 2.707028 2.172409 2.137058 4.006996 2.616914 5.914510 3.825901 6.500850 5.011384 0.000000 2.970903 3.954380 3.561940 4.454425 2.184156 2.930608 1.106113 2.696735 3.495135 2.875755 4.347166 2.173263 5.442134 4.243153 5.407738 5.439329 5.852861 3.231172 0.000000 3.956813 2.753511 4.433888 4.147953 2.166403 2.577201 1.106420 3.484393 2.942485 3.096346 4.013865 2.166049 4.744788 5.422283 4.164965 6.322268 4.726496 2.237082 1.777762 0.000000 5.402772 4.953957 3.966043 5.610091 3.565112 2.179302 4.056239 4.138935 4.697378 1.104497 2.731398 5.598677 3.464603 6.416216 6.252754 7.203841 7.449489 2.497082 3.881695 3.840025 0.000000 4.048507 5.007737 2.451105 4.997231 2.924013 2.204357 3.568072 2.840844 4.288314 1.102505 2.802527 5.006552 4.018361 4.839203 6.383450 5.723482 7.394751 3.099770 3.169254 3.858302 1.786152 0.000000 4.444033 4.587490 3.698477 5.314080 2.866616 2.215184 2.735385 3.474741 4.280801 1.104620 3.494991 4.227281 4.491651 5.562561 6.054251 6.619056 6.962343 2.525541 2.272788 2.637638 1.784069 1.794835 0.000000 4.240953 4.200077 2.400580 3.603184 2.959792 2.229654 4.422009 2.917267 3.373274 2.861882 1.097983 5.621620 2.132969 4.959388 5.134997 5.106060 6.351477 3.103140 4.669009 4.710996 3.153275 2.700885 3.896769 0.000000 3.910977 4.065201 5.475461 4.890392 3.594400 4.727764 2.176815 4.304621 4.051571 5.158128 6.068575 1.106023 6.910797 5.170473 5.142954 6.182944 4.944850 4.626198 2.488111 2.480391 6.075533 5.595519 4.542252 6.539916 0.000000 3.528204 2.647134 5.082227 3.434353 2.952745 4.230437 2.198078 3.841391 2.723689 5.166785 5.285845 1.104191 5.951758 4.887317 3.505242 5.503173 3.224901 4.086291 3.100049 2.521364 6.058835 5.638705 4.896926 5.799743 1.783121 0.000000 2.340507 3.879107 4.331837 3.781538 2.961194 4.458898 2.199673 3.130384 3.303143 5.045710 5.544274 1.100696 6.524112 3.504626 4.913305 4.430790 4.714839 4.712997 2.543694 3.095153 6.095873 5.195779 4.721503 5.763220 1.791871 1.789687 0.000000 6.300038 4.507610 4.826394 4.505000 4.556721 3.542596 5.908752 5.071436 4.320614 4.460691 2.143558 7.027731 1.096106 7.153803 4.882967 7.037033 6.351041 3.711129 6.432715 5.817837 4.271948 4.742520 5.452016 2.483999 7.918235 6.875531 7.404240 0.000000 6.134088 3.388998 5.101541 4.337157 3.922588 2.802622 4.923111 4.960168 3.707739 3.874872 2.147256 6.040988 1.098311 7.294060 3.892735 7.439220 5.408323 2.413603 5.559979 4.536366 3.683179 4.560242 4.619019 3.119654 6.787404 5.822674 6.657007 1.868906 0.000000 2.125275 6.163471 2.428204 4.681430 4.096544 5.056907 4.670842 2.591939 4.842741 5.112169 5.392953 4.976533 6.666819 1.104147 7.221690 2.193418 7.551304 6.030235 4.366651 5.717520 6.087587 4.380625 5.332516 4.782002 5.728990 5.626173 4.224217 7.145198 7.405652 0.000000 2.056354 6.154197 3.737878 4.734410 4.471338 5.811401 4.644346 3.282100 4.948641 6.087306 6.373208 4.363108 7.575972 1.101893 7.085036 2.199554 7.042247 6.595070 4.476200 5.750378 7.158523 5.592354 6.091283 5.977914 5.013205 4.953409 3.358761 8.154042 8.155608 1.810486 0.000000 6.200062 2.054636 6.520940 3.757071 4.426517 4.558232 4.823266 5.712224 3.277042 6.002420 4.702363 4.994950 4.299110 7.514094 1.101826 7.519844 2.197845 3.893725 5.890153 4.418607 6.329985 6.755939 6.269266 5.571106 5.640595 4.159139 5.698912 4.933195 3.678716 8.117204 8.057086 0.000000 5.364220 2.120342 5.631665 2.451696 4.037291 4.408670 4.884683 4.935550 2.574270 5.959901 4.192714 5.032144 3.928732 6.466151 1.103949 6.177578 2.190195 4.167280 5.918911 4.868428 6.416661 6.456904 6.426882 4.778402 5.929827 4.258418 5.421050 4.347057 3.760468 7.106442 7.107805 1.809961 0.000000 2.789223 5.585714 2.873629 3.444781 4.262797 5.200745 5.367095 3.009678 4.213614 5.864758 4.971294 5.570082 5.933376 2.181000 6.205150 1.102098 6.552560 6.098440 5.566065 6.303380 6.721525 5.321245 6.403748 4.297662 6.579835 5.759975 4.916998 6.145170 6.747426 2.519384 3.111197 7.188743 5.754408 0.000000 2.709313 5.514567 4.006631 3.445966 4.575055 5.886386 5.306781 3.580793 4.272743 6.692193 5.964050 4.998734 6.877749 2.181286 5.980915 1.102879 5.900626 6.604367 5.625124 6.292068 7.663093 6.322582 7.013924 5.545409 5.943416 5.065741 4.174894 7.231517 7.500236 3.107341 2.552767 7.056665 5.687354 1.788216 0.000000 3.441074 6.940344 4.141974 4.864174 5.537055 6.659568 6.311435 4.183138 5.595132 7.150727 6.639978 6.217458 7.674821 2.168604 7.557045 1.106076 7.627209 7.553994 6.355264 7.357950 8.089219 6.521897 7.515259 5.970153 7.090838 6.511999 5.323269 7.928401 8.455576 2.558042 2.540850 8.596910 7.204519 1.792297 1.794601 0.000000 5.747229 2.736240 6.944400 4.001787 4.729714 5.571239 4.550041 5.833014 3.636984 6.887955 6.159871 3.904659 6.236088 7.014210 2.185612 7.123058 1.103951 5.076112 5.620175 4.392943 7.523757 7.536122 6.852160 6.863746 4.356377 2.813987 4.489451 6.982932 5.814476 7.844548 7.222864 2.550738 3.108726 7.168007 6.429519 8.142230 0.000000 4.883040 2.801270 6.148286 2.842703 4.399450 5.466491 4.653898 5.112439 3.048416 6.870908 5.787787 4.004172 5.982128 5.926607 2.180740 5.731897 1.102674 5.299936 5.689958 4.874520 7.610107 7.292807 7.020934 6.248838 4.773953 3.013344 4.190036 6.572700 5.857057 6.837933 6.200151 3.109867 2.515054 5.764239 4.934815 6.698632 1.797369 0.000000 6.537517 3.448162 7.523150 4.126338 5.611291 6.335899 5.859256 6.558645 4.202481 7.809974 6.517664 5.360470 6.347725 7.640058 2.168287 7.391438 1.105978 5.917111 6.955054 5.781181 8.370614 8.387890 7.992573 7.142904 5.985258 4.291204 5.767379 6.853007 5.980389 8.499958 7.969217 2.539460 2.550063 7.293297 6.608968 8.358680 1.789406 1.788886 0.000000 C13H22O4 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 0 220.1366999999999 AuxInfo=1/0/N:13,12,16,17,10,11,7,14,15,6,8,9,5,3,4,1,2/E:(3,4)(8,9)(11,12)(14,15)(16,17)/CRV:1.3,6.3,11.3,12.3,14.1,15.1/rA:39OOO1O1CCCC3C3CC3CC3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s3s5;s2s4s5;s6;s6;s7;s11;s1;s2;s14;s15;s6;s7;s7;s10;s10;s10;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5000127 0.3945639 0.3132915 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= 53724 LenC2= 10004 LenP2D= 32210. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 2.06D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 211 211 211 211 211 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -807.969537968200 -807.870442696105 0.099095272095 -808.209298159006 -0.338855462900 -808.153252347347 0.056045811659 -808.379180253671 -0.225927906324 -808.426412497841 -0.047232244170 -808.427039863959 -0.000627366119 -808.427154898318 -0.000115034359 -808.427169766464 -0.000014868146 -808.427534198896 -0.000364432432 -808.427529445509 0.000004753387 -808.427535299564 -0.000005854055 -808.427535224370 0.000000075195 -808.427535370322 -0.000000145953 -808.427535376686 -0.000000006363 -808.427535376830 -0.000000000145 -808.427535376865 -0.000000000035 -808.427535376877 -0.000000000012 -808.427535377 18 8.044343416942e+02 -4.601321709966e+03 1.631733851860e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754539. IVT= 158944 IEndB= 158944 NGot= 939524096 MDV= 674738638 LenX= 674738638 LenY= 674692401 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= 23005 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523488 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269606933. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 9.77D-15 1.00D-09 XBig12= 1.83D+02 5.68D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 9.77D-15 1.00D-09 XBig12= 9.43D+01 2.80D+00. 117 vectors produced by pass 2 Test12= 9.77D-15 1.00D-09 XBig12= 1.17D-01 3.07D-02. 117 vectors produced by pass 3 Test12= 9.77D-15 1.00D-09 XBig12= 3.66D-05 5.47D-04. 57 vectors produced by pass 4 Test12= 9.77D-15 1.00D-09 XBig12= 2.49D-09 3.95D-06. 3 vectors produced by pass 5 Test12= 9.77D-15 1.00D-09 XBig12= 1.80D-13 4.44D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 528 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 165.530 -4.577 150.873 4.627 -4.193 140.873 271.986 -9.568 239.228 -3.392 -9.120 242.424 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3129.500S 2018-01-25T04:47:13.000+01:00 -18.80469 -18.80169 -18.75989 -18.75885 -10.02892 -10.02834 -9.95738 -9.95312 -9.94438 -9.91422 -9.90497 -9.89529 -9.89348 -9.88592 -9.88561 -9.87883 -9.87631 -1.00986 -1.00326 -0.92983 -0.92748 -0.76564 -0.70899 -0.70065 -0.68891 -0.65535 -0.64097 -0.60015 -0.58133 -0.55750 -0.54167 -0.51372 -0.49088 -0.48439 -0.46428 -0.42808 -0.42295 -0.42062 -0.40827 -0.40362 -0.39842 -0.39417 -0.38719 -0.37575 -0.37184 -0.36577 -0.35621 -0.34936 -0.34115 -0.33813 -0.33236 -0.32829 -0.32362 -0.32109 -0.31438 -0.30824 -0.30349 -0.29610 -0.28560 -0.27760 -0.27556 -0.25728 -0.25078 -0.22766 -0.22364 -0.21909 -0.04958 -0.04644 -0.01910 0.04963 0.05432 0.08612 0.08941 0.09289 0.09928 0.10613 0.11517 0.12169 0.12328 0.13164 0.13495 0.13865 0.14292 0.14807 0.15307 0.15862 0.16391 0.16684 0.17038 0.17376 0.17751 0.18039 0.18155 0.19068 0.19514 0.19797 0.20154 0.20666 0.20906 0.21722 0.22437 0.23076 0.23608 0.24304 0.25458 0.25915 0.26124 0.26440 0.26769 0.27609 0.28619 0.29654 0.30029 0.30826 0.31165 0.31996 0.32325 0.33610 0.33991 0.34992 0.35726 0.36278 0.37116 0.38468 0.39291 0.39856 0.40747 0.42107 0.42782 0.44086 0.45298 0.46042 0.47321 0.49324 0.49656 0.50168 0.53057 0.53870 0.55005 0.56665 0.56850 0.59480 0.59589 0.61461 0.62502 0.65790 0.67069 0.70202 0.75609 0.77446 0.78120 0.80827 0.82426 0.84515 0.85610 0.86828 0.87584 0.89876 0.90848 0.91701 0.92994 0.93757 0.95030 0.96864 0.98900 0.99973 1.00266 1.03997 1.04445 1.06588 1.07901 1.08779 1.09425 1.09951 1.10641 1.11820 1.12165 1.14148 1.14293 1.15709 1.16111 1.19324 1.19529 1.21622 1.22976 1.26247 1.27839 1.31395 1.32753 1.37904 1.40625 1.41046 1.46422 1.70515 1.72579 1.78937 1.81103 22.37088 22.47273 22.49383 22.50254 22.52074 22.59145 22.61362 22.62022 22.62396 22.66932 22.68090 22.71128 22.71957 41.51818 41.53459 41.57274 41.58761 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 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 H H H H H H -0.272194 -0.275338 -0.241821 -0.221933 0.123899 -0.188347 -0.408249 0.207770 0.214691 -0.756403 -0.049847 -0.727837 -0.621479 -0.265403 -0.258247 -0.655360 -0.669036 0.225667 0.214988 0.217238 0.226624 0.256194 0.223356 0.275411 0.206348 0.230326 0.259965 0.215819 0.210148 0.233899 0.217744 0.220370 0.238474 0.254867 0.234203 0.208849 0.223213 0.253032 0.218399 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 O O O O C C C C C C C C C C C C C -0.272194 -0.275338 -0.241821 -0.221933 0.123899 0.037320 0.023976 0.207770 0.214691 -0.050229 0.225564 -0.031197 -0.195512 0.186240 0.200597 0.042559 0.025608 0.00000 -4.65370020e-01 -6.04343498e-01 6.11454136e-01 1.65530395e+02 -4.57718853e+00 1.50872982e+02 4.62682753e+00 -4.19316788e+00 1.40872553e+02 -12.9956 -8.9659 -0.0001 0.0004 0.0008 4.6335 24.2464 34.2431 51.3281 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.2145 34.1707 51.3000 55.5329 68.4291 77.0366 90.1985 104.7223 117.5370 131.1059 144.8204 171.4249 184.9566 199.3488 205.0778 211.6927 221.8324 252.6486 262.3105 290.7352 308.8552 315.7637 325.3847 351.7155 384.2568 403.0232 432.0596 438.4222 491.7587 574.5464 657.5846 671.2516 708.6029 716.3411 739.6537 765.3892 806.3055 812.5962 815.8898 827.6683 859.1225 922.4905 940.6544 946.0397 962.0821 983.0089 1008.8962 1014.3302 1024.2748 1056.6217 1074.8258 1086.7783 1088.4599 1096.2446 1097.3134 1106.1192 1154.1692 1155.3160 1163.3662 1194.0224 1206.0626 1274.5116 1276.8569 1276.9663 1283.1996 1306.1482 1317.6601 1341.8080 1353.3344 1354.5536 1384.0581 1387.4787 1391.0824 1392.7175 1429.7367 1455.6579 1456.2706 1458.1967 1459.8051 1462.5233 1474.5653 1475.5167 1481.4560 1484.7099 1490.0329 1494.0207 1620.9317 1624.3327 1651.6969 2990.2201 2991.8533 2992.0111 2995.8039 2996.2276 3005.4549 3029.6803 3030.3675 3050.0278 3078.1238 3080.0315 3081.6418 3086.0676 3092.6748 3092.8499 3096.0558 3104.2353 3118.3849 3118.6859 3122.5980 3125.5837 3189.5287 3.8725 2.8826 2.8370 3.6914 3.4625 2.9242 4.3857 4.8808 1.7996 2.7793 2.1318 3.0901 1.9527 1.7206 1.7610 1.1431 1.5483 1.7998 2.9343 2.2517 2.5296 2.9286 3.2682 3.6800 3.6785 3.4008 3.4264 3.6420 4.6274 2.7177 5.5200 2.5217 3.7327 2.8317 2.6508 1.5178 1.8764 1.4705 1.7033 2.7392 2.1881 2.1465 1.5021 1.8397 3.1658 1.2698 2.6664 2.7653 1.1678 2.0480 2.3014 4.0819 2.5792 2.1205 2.3375 2.8050 1.7476 1.7061 4.2402 2.5054 2.8731 1.1831 1.1688 1.1196 1.2179 1.2499 1.3701 1.2729 1.3103 1.2850 1.1931 1.2162 1.2215 1.2266 1.1959 1.0943 1.0803 1.0564 1.0810 1.0445 1.0431 1.0442 1.0537 1.0508 1.0546 1.0526 9.6049 9.7935 4.6613 1.0436 1.0373 1.0360 1.0519 1.0379 1.0830 1.0590 1.0590 1.1017 1.0981 1.0614 1.0982 1.0977 1.0972 1.1030 1.1044 1.0997 1.1034 1.1017 1.1048 1.0927 1.1134 0.0011 0.0020 0.0044 0.0067 0.0096 0.0102 0.0210 0.0315 0.0146 0.0281 0.0263 0.0535 0.0394 0.0403 0.0436 0.0302 0.0449 0.0677 0.1190 0.1121 0.1422 0.1720 0.2039 0.2682 0.3200 0.3255 0.3769 0.4125 0.6593 0.5286 1.4063 0.6694 1.1043 0.8561 0.8544 0.5239 0.7188 0.5721 0.6680 1.1056 0.9515 1.0762 0.7831 0.9701 1.7264 0.7229 1.5991 1.6763 0.7218 1.3472 1.5665 2.8405 1.8004 1.5014 1.6583 2.0220 1.3716 1.3417 3.3812 2.1046 2.4623 1.1323 1.1227 1.0757 1.1815 1.2564 1.4016 1.3503 1.4139 1.3891 1.3466 1.3795 1.3927 1.4018 1.4403 1.3662 1.3499 1.3234 1.3572 1.3164 1.3363 1.3394 1.3626 1.3648 1.3795 1.3843 14.8687 15.2243 7.4924 5.4980 5.4704 5.4644 5.5622 5.4895 5.7636 5.7272 5.7299 6.0383 6.1301 5.9327 6.1445 6.1595 6.1831 6.2163 6.2375 6.2437 6.3219 6.3136 6.3468 6.2892 6.6735 0.6893 0.1323 1.4726 1.5538 0.3051 0.6178 0.6233 0.2642 0.0683 0.7281 1.0943 0.6586 2.9722 0.1244 1.2391 0.3523 0.5801 1.7649 0.9605 1.7227 5.4438 13.1365 6.7452 4.1555 3.5678 1.4293 1.6440 6.9226 5.3939 0.2793 13.2807 9.9413 3.1063 9.2842 13.4803 9.4639 4.8892 3.8039 4.1846 6.0494 4.7018 33.4787 43.0149 43.0767 2.6779 9.1843 61.4242 60.5434 26.6501 55.3778 229.2303 6.1223 126.0251 7.3044 18.8785 28.8825 14.2375 18.8966 132.5535 11.3498 126.5238 3.7218 2.5297 4.1347 10.8136 1.6610 10.4607 3.5725 1.2980 0.8686 23.2232 2.0524 40.4896 26.4742 8.6738 7.7934 17.8679 11.0861 6.5502 15.8854 5.8373 6.0541 16.8125 19.2590 8.9230 2.1950 152.3317 152.5467 13.0481 18.2302 49.0356 13.6368 41.5919 9.4672 13.2305 41.8834 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