Gaussian 09 GINC-KIMIK2023 CBGUSER 000243677 EM64L-G09RevD.01 20-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:16,17,5,6,7,8,9,10,11,12,13,14,15,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/CRV:12.3,13.3,14.1,15.1/rA:41OOO1O1CCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s1s10;s2s11;s1s3;s2s4;s14;s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16052.inp" -scrdir="/scratch/" chk=000243677.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 000243677 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 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 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 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 15 16 16 16 17 17 17 12 14 13 15 14 15 6 7 18 19 8 20 21 9 22 23 10 24 25 11 26 27 12 28 29 13 30 31 32 33 34 35 16 17 36 37 38 39 40 41 1.4683 1.3766 1.4682 1.3766 1.2086 1.2086 1.5346 1.5346 1.1074 1.1074 1.5346 1.1075 1.1075 1.5346 1.1075 1.1075 1.5326 1.1079 1.1079 1.5326 1.1079 1.1079 1.5243 1.1089 1.1089 1.5243 1.1089 1.1089 1.1029 1.1029 1.1029 1.1029 1.489 1.489 1.1013 1.1013 1.101 1.1013 1.1013 1.101 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 12 13 6 6 6 7 7 18 5 5 5 8 8 20 5 5 5 9 9 22 6 6 6 10 10 24 7 7 7 11 11 26 8 8 8 12 12 28 9 9 9 13 13 30 1 1 1 10 10 32 2 2 2 11 11 34 1 1 3 2 2 4 14 14 14 36 36 37 15 15 15 39 39 40 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 14 15 7 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 12 28 29 28 29 29 13 30 31 30 31 31 10 32 33 32 33 33 11 34 35 34 35 35 3 16 16 4 17 17 36 37 38 37 38 38 39 40 41 40 41 41 116.8813 116.8814 111.3368 109.894 109.8941 109.8943 109.8941 105.7784 111.3425 109.8919 109.8919 109.8968 109.8966 105.7712 111.3424 109.8922 109.892 109.8966 109.8965 105.7714 111.1696 109.8185 109.8184 110.0112 110.0117 105.8759 111.1697 109.8185 109.8186 110.0114 110.0117 105.8754 110.8199 110.7104 110.7109 109.6434 109.6431 105.1617 110.8197 110.7103 110.7108 109.6433 109.6433 105.162 103.4014 107.8656 107.878 113.731 113.7312 109.7328 103.4015 107.8705 107.8731 113.731 113.7311 109.7328 121.6072 109.1636 129.2292 121.6071 109.1636 129.2292 111.4922 111.4832 110.8813 106.5547 108.1229 108.1168 111.4915 111.484 110.8813 106.5547 108.1224 108.1173 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 14 14 14 12 12 15 15 15 13 13 7 7 7 18 18 18 19 19 19 6 6 6 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 9 9 9 30 30 30 31 31 31 1 1 1 3 3 3 2 2 2 4 4 4 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 12 12 12 14 14 13 13 13 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 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 10 32 33 3 16 11 34 35 4 17 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 11 26 27 11 26 27 11 26 27 12 28 29 12 28 29 12 28 29 13 30 31 13 30 31 13 30 31 1 32 33 1 32 33 1 32 33 2 34 35 2 34 35 2 34 35 36 37 38 36 37 38 39 40 41 39 40 41 179.8952 -59.3432 59.1276 -0.0077 179.9919 179.9769 -59.2592 59.2116 -0.0038 179.9954 179.9987 57.9965 -57.9993 -58.0047 179.9931 63.9972 58.0024 -63.9998 -179.9957 179.9955 57.9935 -58.0028 57.9991 -64.0029 -179.9991 -58.0082 179.9899 63.9936 -179.9986 58.0205 -58.0171 -57.9992 -179.9801 63.9823 58.0022 -63.9787 179.9837 -179.9966 58.0222 -58.015 -57.9973 -179.9785 63.9844 58.0042 -63.977 179.9858 179.9906 -58.1212 58.1025 -58.1405 63.7477 179.9714 58.1215 -179.9903 -63.7666 179.9949 -58.1172 58.1067 -58.136 63.7519 179.9758 58.1255 -179.9866 -63.7627 179.9985 63.3033 -63.2914 57.4876 -59.2076 174.1978 -57.4902 -174.1854 59.2199 179.9981 63.297 -63.2975 57.4876 -59.2136 174.1919 -57.4907 -174.1919 59.2136 59.3203 -59.6304 179.8519 -120.6801 120.3692 -0.1486 59.3455 -59.6051 179.876 -120.6553 120.3941 -0.1248 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 218 246 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 41 41 41 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= 11325 NPrTT= 56374 LenC2= 8108 LenP2D= 25464. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.28D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00308 0.00308 0.00308 0.00308 0.00335 0.00335 0.00444 0.00444 0.00789 0.00789 0.00911 0.00911 0.01166 0.01170 0.02001 0.02001 0.03428 0.03433 0.03433 0.03480 0.03480 0.03652 0.03652 0.04726 0.04777 0.04777 0.04787 0.04794 0.04827 0.04877 0.05300 0.05300 0.05532 0.05728 0.07481 0.07481 0.07556 0.07567 0.07884 0.08177 0.08337 0.08358 0.08397 0.08399 0.08406 0.10834 0.11170 0.12082 0.12082 0.12211 0.12211 0.12256 0.12256 0.12263 0.13521 0.13521 0.14651 0.16000 0.16000 0.16000 0.16001 0.16187 0.19822 0.21894 0.21896 0.21898 0.21907 0.21909 0.21914 0.21925 0.22749 0.23529 0.25000 0.25000 0.25000 0.25991 0.28033 0.28903 0.29004 0.29004 0.29008 0.29188 0.29785 0.29954 0.31481 0.32701 0.32712 0.32712 0.32712 0.32824 0.32824 0.32824 0.32835 0.32871 0.32871 0.32871 0.32876 0.32880 0.33082 0.33337 0.33363 0.33363 0.33364 0.33469 0.33536 0.33536 0.33536 0.33552 0.33559 0.33576 0.33944 0.35951 0.37408 0.46846 0.49722 0.87540 1.00621 RFO step: Lambda=-5.49325396D-07. 1 2 3 0.00088479 0.00000127 0.00000000 0.00000079 0.00000031 0.00000031 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 2.82363 2.64608 2.82363 2.64608 2.36595 2.36595 2.91983 2.91983 2.09772 2.09772 2.92026 2.09735 2.09735 2.92026 2.09735 2.09735 2.92296 2.09736 2.09736 2.92296 2.09736 2.09736 2.88856 2.09205 2.09205 2.88856 2.09205 2.09205 2.09013 2.09012 2.09013 2.09012 2.86100 2.86100 2.08573 2.08578 2.07730 2.08573 2.08578 2.07730 2.02419 2.02419 1.97527 1.90756 1.90752 1.90755 1.90753 1.85452 1.97444 1.90801 1.90803 1.90722 1.90725 1.85509 1.97444 1.90803 1.90801 1.90723 1.90723 1.85509 1.96735 1.90583 1.90581 1.91303 1.91295 1.85549 1.96735 1.90581 1.90583 1.91298 1.91300 1.85549 1.94855 1.91794 1.91789 1.90601 1.90592 1.86561 1.94855 1.91790 1.91792 1.90597 1.90596 1.86561 1.87049 1.89390 1.89393 1.95944 1.95944 1.88477 1.87049 1.89389 1.89394 1.95943 1.95945 1.88477 2.14597 1.92722 2.20999 2.14597 1.92722 2.20999 1.92213 1.92193 1.91420 1.87231 1.91658 1.91633 1.92215 1.92191 1.91420 1.87231 1.91657 1.91635 3.14032 -1.02320 1.02064 -0.00031 -3.14125 3.14104 -1.02250 1.02134 -0.00060 -3.14150 3.14154 1.01200 -1.01205 -1.01144 -3.14098 1.11816 1.01139 -1.11815 3.14099 -3.14145 1.01216 -1.01189 1.01153 -1.11805 3.14109 -1.01130 -3.14088 1.11826 -3.14117 1.01139 -1.01068 -1.01119 3.14138 1.11931 1.01198 -1.11864 -3.14071 3.14144 1.01090 -1.01117 -1.01172 3.14092 1.11885 1.01145 -1.11909 -3.14117 3.14157 -1.02404 1.02414 -1.01506 1.10251 -3.13249 1.01511 3.13268 -1.10232 3.14148 -1.02420 1.02398 -1.01521 1.10229 -3.13271 1.01496 3.13246 -1.10254 -3.14100 1.06431 -1.06307 1.01772 -1.06017 3.09564 -1.01664 -3.09452 1.06128 3.14138 1.06351 -1.06387 1.01698 -1.06089 3.09491 -1.01738 -3.09525 1.06056 1.02762 -1.03372 3.13876 -2.11329 2.10855 -0.00215 1.02787 -1.03347 3.13900 -2.11300 2.10884 -0.00187 0.00006 -0.00033 0.00006 -0.00033 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00003 0.00000 0.00000 0.00003 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 0.00001 0.00002 0.00003 0.00001 0.00002 0.00003 0.00008 0.00008 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 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00002 0.00006 0.00001 -0.00008 0.00006 0.00001 -0.00008 0.00004 0.00006 0.00003 -0.00004 -0.00004 -0.00005 0.00004 0.00007 0.00003 -0.00004 -0.00004 -0.00005 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00002 -0.00002 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 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-0.00006 0.00004 -0.00016 -0.00021 0.00005 0.00005 0.00021 0.00004 -0.00017 -0.00021 0.00004 0.00005 0.00021 0.00015 0.00016 -0.00031 0.00015 0.00016 -0.00031 0.00021 0.00040 0.00011 -0.00021 -0.00025 -0.00028 0.00021 0.00040 0.00011 -0.00021 -0.00024 -0.00029 0.00015 0.00014 0.00019 0.00154 -0.00164 -0.00002 -0.00004 0.00001 0.00170 -0.00179 0.00003 0.00004 0.00003 0.00004 0.00004 0.00003 0.00002 0.00003 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00002 0.00003 0.00002 0.00002 0.00009 -0.00005 0.00002 0.00009 -0.00005 0.00002 0.00010 -0.00005 0.00003 0.00010 -0.00004 0.00003 0.00010 -0.00005 0.00003 0.00010 -0.00004 0.00004 0.00009 0.00000 0.00004 0.00010 0.00000 0.00004 0.00009 -0.00001 0.00001 0.00006 -0.00004 0.00001 0.00007 -0.00003 0.00000 0.00006 -0.00004 0.00008 0.00022 -0.00012 0.00007 0.00021 -0.00014 0.00008 0.00022 -0.00012 0.00005 0.00020 -0.00015 0.00004 0.00019 -0.00016 0.00005 0.00020 -0.00015 0.00184 0.00172 0.00174 -0.00149 -0.00161 -0.00159 0.00195 0.00183 0.00185 -0.00169 -0.00181 -0.00179 0.00022 -0.00084 0.00022 -0.00084 0.00008 0.00008 0.00003 0.00003 0.00001 0.00001 -0.00005 0.00000 0.00000 -0.00005 0.00000 0.00000 0.00022 -0.00001 -0.00001 0.00022 -0.00001 -0.00001 -0.00013 -0.00002 -0.00002 -0.00013 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00008 0.00008 0.00002 0.00003 0.00005 0.00001 0.00004 0.00005 0.00029 0.00029 0.00006 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00006 0.00004 0.00004 -0.00012 -0.00011 0.00010 0.00006 0.00004 0.00004 -0.00011 -0.00011 0.00010 -0.00009 -0.00005 -0.00006 0.00011 0.00010 0.00000 -0.00009 -0.00005 -0.00006 0.00011 0.00010 0.00000 0.00008 -0.00020 -0.00024 0.00009 0.00008 0.00017 0.00008 -0.00020 -0.00024 0.00008 0.00009 0.00017 0.00014 0.00028 -0.00042 0.00014 0.00028 -0.00042 0.00020 0.00038 0.00001 -0.00020 -0.00019 -0.00022 0.00020 0.00039 0.00001 -0.00020 -0.00018 -0.00022 0.00017 0.00020 0.00016 0.00151 -0.00161 -0.00002 0.00001 -0.00004 0.00167 -0.00175 0.00003 0.00003 0.00003 0.00005 0.00005 0.00004 0.00002 0.00002 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00003 0.00003 0.00003 0.00002 0.00010 -0.00005 0.00002 0.00010 -0.00005 0.00002 0.00010 -0.00005 0.00003 0.00011 -0.00005 0.00003 0.00010 -0.00005 0.00003 0.00011 -0.00005 0.00005 0.00008 0.00002 0.00005 0.00009 0.00002 0.00004 0.00008 0.00001 0.00001 0.00004 -0.00002 0.00001 0.00005 -0.00001 0.00000 0.00004 -0.00003 0.00008 0.00023 -0.00012 0.00014 0.00028 -0.00006 0.00002 0.00016 -0.00018 0.00005 0.00020 -0.00015 0.00010 0.00025 -0.00009 -0.00002 0.00013 -0.00021 0.00180 0.00169 0.00171 -0.00146 -0.00157 -0.00155 0.00190 0.00180 0.00181 -0.00167 -0.00178 -0.00176 2.82386 2.64524 2.82386 2.64524 2.36603 2.36603 2.91986 2.91986 2.09772 2.09772 2.92021 2.09735 2.09735 2.92021 2.09735 2.09735 2.92318 2.09735 2.09735 2.92318 2.09735 2.09735 2.88844 2.09202 2.09203 2.88844 2.09203 2.09203 2.09012 2.09011 2.09012 2.09011 2.86108 2.86108 2.08574 2.08582 2.07735 2.08575 2.08581 2.07735 2.02448 2.02448 1.97534 1.90754 1.90750 1.90753 1.90752 1.85451 1.97443 1.90801 1.90803 1.90722 1.90725 1.85509 1.97443 1.90803 1.90801 1.90724 1.90724 1.85509 1.96741 1.90587 1.90585 1.91291 1.91283 1.85559 1.96741 1.90585 1.90586 1.91287 1.91288 1.85559 1.94845 1.91788 1.91783 1.90612 1.90602 1.86561 1.94845 1.91785 1.91787 1.90608 1.90606 1.86561 1.87057 1.89370 1.89369 1.95953 1.95952 1.88494 1.87057 1.89369 1.89370 1.95951 1.95954 1.88494 2.14611 1.92750 2.20957 2.14611 1.92750 2.20957 1.92234 1.92231 1.91421 1.87210 1.91640 1.91611 1.92235 1.92230 1.91421 1.87210 1.91638 1.91612 3.14048 -1.02300 1.02080 0.00121 3.14033 3.14102 -1.02249 1.02130 0.00107 3.13993 3.14158 1.01203 -1.01202 -1.01139 -3.14093 1.11820 1.01140 -1.11814 3.14100 -3.14144 1.01218 -1.01188 1.01153 -1.11805 3.14109 -1.01127 -3.14085 1.11829 -3.14115 1.01150 -1.01073 -1.01117 3.14148 1.11925 1.01200 -1.11853 -3.14076 3.14147 1.01101 -1.01122 -1.01169 3.14103 1.11880 1.01148 -1.11899 -3.14122 -3.14157 -1.02396 1.02416 -1.01501 1.10260 -3.13247 1.01514 3.13275 -1.10231 3.14149 -1.02416 1.02396 -1.01520 1.10234 -3.13272 1.01496 3.13250 -1.10257 -3.14091 1.06454 -1.06319 1.01785 -1.05988 3.09557 -1.01662 -3.09436 1.06110 3.14143 1.06371 -1.06401 1.01708 -1.06064 3.09482 -1.01740 -3.09511 1.06034 1.02942 -1.03203 3.14047 -2.11476 2.10698 -0.00370 1.02977 -1.03168 3.14082 -2.11467 2.10706 -0.00363 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000326 0.000038 0.004725 0.000885 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.906665e-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 R39 R40 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 15 16 16 16 17 17 17 12 14 13 15 14 15 6 7 18 19 8 20 21 9 22 23 10 24 25 11 26 27 12 28 29 13 30 31 32 33 34 35 16 17 36 37 38 39 40 41 1.4942 1.4002 1.4942 1.4002 1.252 1.252 1.5451 1.5451 1.1101 1.1101 1.5453 1.1099 1.1099 1.5453 1.1099 1.1099 1.5468 1.1099 1.1099 1.5468 1.1099 1.1099 1.5286 1.1071 1.1071 1.5286 1.1071 1.1071 1.106 1.106 1.106 1.106 1.514 1.514 1.1037 1.1037 1.0993 1.1037 1.1037 1.0993 -DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 12 13 6 6 6 7 7 18 5 5 5 8 8 20 5 5 5 9 9 22 6 6 6 10 10 24 7 7 7 11 11 26 8 8 8 12 12 28 9 9 9 13 13 30 1 1 1 10 10 32 2 2 2 11 11 34 1 1 3 2 2 4 14 14 14 36 36 37 15 15 15 39 39 40 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 14 15 7 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 12 28 29 28 29 29 13 30 31 30 31 31 10 32 33 32 33 33 11 34 35 34 35 35 3 16 16 4 17 17 36 37 38 37 38 38 39 40 41 40 41 41 115.9777 115.9776 113.1747 109.295 109.2927 109.2944 109.2934 106.2563 113.1273 109.3208 109.3218 109.2755 109.2774 106.2889 113.1273 109.3219 109.3207 109.2764 109.2765 106.2889 112.7209 109.1962 109.1949 109.6085 109.6038 106.3118 112.7209 109.1951 109.1959 109.6057 109.6066 106.3118 111.6435 109.8896 109.887 109.2062 109.2013 106.8917 111.6435 109.8877 109.8889 109.2042 109.2033 106.8917 107.1712 108.5124 108.5144 112.2678 112.2676 107.9895 107.1713 108.512 108.5147 112.2672 112.2681 107.9894 122.9552 110.4215 126.6232 122.9552 110.4215 126.6232 110.1301 110.1183 109.6754 107.2754 109.8121 109.7976 110.131 110.1174 109.6754 107.2754 109.8111 109.7986 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 14 14 14 12 12 15 15 15 13 13 7 7 7 18 18 18 19 19 19 6 6 6 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 9 9 9 30 30 30 31 31 31 1 1 1 3 3 3 2 2 2 4 4 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 12 12 12 14 14 13 13 13 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 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 10 32 33 3 16 11 34 35 4 17 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 11 26 27 11 26 27 11 26 27 12 28 29 12 28 29 12 28 29 13 30 31 13 30 31 13 30 31 1 32 33 1 32 33 1 32 33 2 34 35 2 34 35 2 34 35 36 37 38 36 37 38 39 40 41 39 40 179.9269 -58.6253 58.4782 -0.0175 180.0198 179.9683 -58.5848 58.5187 -0.0342 180.0053 179.9971 57.9833 -57.986 -57.9512 -179.965 64.0657 57.9483 -64.0655 179.9652 -179.9918 57.9925 -57.9769 57.9561 -64.0596 179.9711 -57.9434 -179.9591 64.0716 -179.976 57.9487 -57.9076 -57.9369 179.9878 64.1315 57.9822 -64.0931 -179.9494 179.9915 57.9204 -57.9358 -57.9673 179.9617 64.1054 57.9518 -64.1193 -179.9755 -180.0013 -58.6734 58.679 -58.1587 63.1691 -179.4784 58.1612 179.4891 -63.1585 179.9936 -58.6825 58.67 -58.1672 63.1567 -179.4908 58.1527 179.4766 -63.1709 -179.9658 60.9804 -60.9097 58.3108 -60.743 177.367 -58.2492 -177.303 60.807 179.988 60.9349 -60.9551 58.2684 -60.7846 177.3254 -58.2916 -177.3446 60.7654 58.8782 -59.2279 179.8379 -121.0828 120.8111 -0.1231 58.8925 -59.2136 179.8515 -121.0662 120.8277 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.1366999999999 AuxInfo=1/0/N:16,17,5,6,7,8,9,10,11,12,13,14,15,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/CRV:12.3,13.3,14.1,15.1/rA:41OOO1O1CCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s1s10;s2s11;s1s3;s2s4;s14;s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.287102 0.000000 2.258272 13.891760 0.000000 13.891757 2.258270 15.290927 0.000000 6.221544 6.221539 7.677849 7.677841 0.000000 4.877703 7.411708 6.568583 9.049906 1.534585 0.000000 7.411708 4.877703 9.049910 6.568581 1.534584 2.534482 0.000000 3.740174 8.733488 5.159233 10.204376 2.534567 1.534583 3.899047 0.000000 8.733489 3.740171 10.204382 5.159228 2.534564 3.899046 1.534583 5.069131 0.000000 2.348782 9.941726 4.156920 11.550552 3.895524 2.530285 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H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13236 0.85931 0.95070 0.87774 0.99622 1.18522 1.25793 0.13636 0.38171 0.46528 1.13236 0.85931 0.95070 0.87774 0.99622 1.18521 1.25794 0.13636 0.38170 0.46528 1.13245 0.85924 0.97376 0.83492 1.31112 1.08888 1.01229 0.43249 0.20344 0.37302 1.13245 0.85924 0.97376 0.83492 1.31112 1.08889 1.01229 0.43249 0.20344 0.37302 1.17429 0.81420 0.72355 0.61398 0.86632 0.87965 0.91602 0.04873 0.13985 0.21538 1.17429 0.81421 0.72406 0.61329 0.86523 0.87958 0.91687 0.04691 0.13836 0.21691 1.17429 0.81421 0.72406 0.61329 0.86523 0.87958 0.91687 0.04691 0.13836 0.21691 1.17428 0.81423 0.72273 0.61500 0.86471 0.88225 0.91795 0.05799 0.13734 0.20721 1.17428 0.81423 0.72273 0.61500 0.86471 0.88225 0.91795 0.05799 0.13734 0.20721 1.17426 0.81419 0.72447 0.61522 0.86026 0.88265 0.92978 0.05491 0.13140 0.20582 1.17426 0.81419 0.72447 0.61522 0.86026 0.88265 0.92978 0.05490 0.13140 0.20582 1.17442 0.81412 0.74971 0.61678 0.77110 0.84114 0.97476 0.03204 0.08467 0.24419 1.17442 0.81412 0.74971 0.61678 0.77111 0.84112 0.97476 0.03205 0.08466 0.24419 1.17457 0.81404 0.81280 0.18221 0.83903 0.90577 0.73144 0.05609 0.05703 0.15124 1.17457 0.81404 0.81280 0.18220 0.83903 0.90577 0.73144 0.05609 0.05703 0.15124 1.17414 0.81431 0.72622 0.70823 0.91552 0.90525 0.93862 0.19032 0.18216 0.21709 1.17414 0.81431 0.72622 0.70823 0.91552 0.90525 0.93862 0.19032 0.18216 0.21709 0.51503 0.28468 0.51503 0.28468 0.51499 0.28380 0.51499 0.28380 0.51499 0.28380 0.51499 0.28380 0.51448 0.28513 0.51447 0.28513 0.51447 0.28513 0.51447 0.28513 0.51170 0.27352 0.51170 0.27354 0.51170 0.27353 0.51170 0.27353 0.51466 0.25459 0.51463 0.25457 0.51464 0.25458 0.51464 0.25458 0.50411 0.24570 0.50411 0.24571 0.50563 0.25357 0.50411 0.24570 0.50411 0.24571 0.50563 0.25357 -0.0001 3.2705 -0.0023 3.2705 -128.2962 -110.0561 -100.6745 0.0028 -0.0725 0.0024 -15.2873 2.9528 12.3345 0.0028 -0.0725 0.0024 -0.4200 -0.0467 0.2231 -0.0951 291.0283 -0.1788 -0.1037 -2.8780 0.0720 0.3736 -20276.0980 -512.0178 -168.3388 0.6067 -13.3117 -0.3222 0.2793 -9.1638 0.1693 -3674.1496 -3182.7157 -97.9229 0.0251 -3.4896 -0.0976 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.1366999999999 AuxInfo=1/0/N:16,17,5,6,7,8,9,10,11,12,13,14,15,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/CRV:12.3,13.3,14.1,15.1/rA:41OOO1O1CCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s1s10;s2s11;s1s3;s2s4;s14;s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.591871 0.000000 2.331427 14.132320 0.000000 14.132320 2.331427 15.429552 0.000000 6.362651 6.362651 7.770750 7.770749 0.000000 5.006659 7.585982 6.667537 9.179121 1.545105 0.000000 7.585981 5.006660 9.179122 6.667537 1.545105 2.579480 0.000000 3.829176 8.922476 5.219303 10.335649 2.578965 1.545333 3.961418 0.000000 8.922475 3.829176 10.335649 5.219302 2.578965 3.961418 1.545333 5.157929 0.000000 2.432640 10.160126 4.246757 11.716444 3.958497 2.574293 5.153765 1.546766 6.500242 0.000000 10.160125 2.432641 11.716444 4.246757 3.958497 5.153765 2.574293 6.500242 1.546766 7.728035 0.000000 1.494203 11.456591 2.751421 12.871171 5.123185 3.928231 6.470030 2.544222 7.702146 1.528562 9.028883 0.000000 11.456590 1.494203 12.871170 2.751420 5.123184 6.470029 3.928231 7.702146 2.544221 9.028882 1.528562 10.246359 0.000000 1.400246 13.866602 1.252008 15.322536 7.563734 6.290795 8.863526 4.988154 10.141108 3.733844 11.434521 2.454838 12.684500 0.000000 13.866603 1.400246 15.322536 1.252008 7.563735 8.863527 6.290796 10.141109 4.988154 11.434522 3.733844 12.684502 2.454838 15.114670 0.000000 2.394203 14.951630 2.474102 16.523545 8.755442 7.377037 9.951960 6.220945 11.310349 4.811246 12.523203 3.781649 13.840026 1.513976 16.240429 0.000000 14.951633 2.394203 16.523548 2.474102 8.755444 9.951963 7.377039 11.310352 6.220946 12.523206 4.811248 13.840030 3.781649 16.240431 1.513976 17.298390 0.000000 6.553153 6.552971 7.770801 7.770093 1.110064 2.180157 2.180148 2.807468 2.807496 4.248348 4.248281 5.241323 5.241256 7.672294 7.671849 8.928168 8.927653 0.000000 6.552536 6.552718 7.769671 7.770377 1.110064 2.180127 2.180136 2.807409 2.807381 4.248044 4.248111 5.241051 5.241117 7.671329 7.671775 8.926975 8.927492 1.776056 0.000000 5.118236 7.661452 6.931228 9.374219 2.180348 1.109872 2.808806 2.179961 4.250233 2.800352 5.271460 4.218741 6.651610 6.442665 8.973581 7.413050 9.980432 3.095756 2.535554 0.000000 5.118958 7.661714 6.932442 9.374034 2.180360 1.109870 2.808842 2.179983 4.250348 2.800738 5.271638 4.219018 6.651765 6.443753 8.973692 7.414421 9.980623 2.535605 3.095743 1.776127 0.000000 7.661914 5.118690 9.374647 6.931591 2.180361 2.808894 1.109870 4.250356 2.179971 5.271737 2.800606 6.651851 4.218885 8.974110 6.443178 9.981129 7.413769 2.535555 3.095751 3.133175 2.581112 0.000000 7.661251 5.118506 9.373606 6.932079 2.180347 2.808754 1.109872 4.250226 2.179973 5.271361 2.800484 6.651525 4.218873 8.973160 6.443242 9.979920 7.413707 3.095749 2.535605 2.580918 3.133010 1.776127 0.000000 4.139927 9.056993 5.221786 10.333082 2.805877 2.178935 4.247485 1.109876 5.273850 2.185530 6.678517 2.776642 7.779067 5.153461 10.219840 6.463757 11.441968 2.576762 3.129701 3.094442 2.533757 4.440889 4.782923 0.000000 4.139495 9.056450 5.220476 10.332831 2.805534 2.178918 4.247220 1.109877 5.273392 2.185470 6.678076 2.776589 7.778561 5.152509 10.219382 6.462651 11.441486 3.129233 2.576324 2.533972 3.094446 4.782803 4.440702 1.776401 0.000000 9.056385 4.139674 10.332412 5.221501 2.805639 4.247263 2.178921 5.273504 1.109876 6.678095 2.185494 7.778610 2.776665 10.219130 5.153092 11.441143 6.463248 3.129451 2.576408 4.440656 4.782834 3.094439 2.533906 5.450844 5.152732 0.000000 9.057056 4.139748 10.333502 5.220757 2.805772 4.247441 2.178932 5.273737 1.109877 6.678496 2.185506 7.779019 2.776564 10.220089 5.152876 11.442306 6.463160 2.576677 3.129482 4.782890 4.440934 2.533822 3.094448 5.153439 5.450513 1.776401 0.000000 2.647637 10.228283 4.640972 11.880026 4.256767 2.815014 5.283936 2.187053 6.690799 1.107063 7.818664 2.162283 9.170763 3.976068 11.531209 4.858943 12.557647 4.449551 4.791021 3.136906 2.585386 5.166498 5.463207 2.542696 3.102303 7.040439 6.812820 0.000000 2.647045 10.227783 4.639479 11.879758 4.256504 2.815018 5.283715 2.187020 6.690401 1.107065 7.818271 2.162220 9.170297 3.974871 11.530772 4.857550 12.557193 4.791058 4.448802 2.584970 3.137537 5.463559 5.165887 3.102323 2.542516 6.811908 7.040442 1.778596 0.000000 10.227779 2.647252 11.879446 4.640574 4.256615 5.283800 2.815057 6.690540 2.187029 7.818341 1.107064 9.170392 2.162257 11.530604 3.975560 12.556934 4.858277 4.791097 4.449041 5.166074 5.463469 3.137390 2.585156 7.040593 6.812114 2.542543 3.102312 7.952836 7.751041 0.000000 10.228285 2.647432 11.880339 4.639878 4.256657 5.283853 2.814977 6.690662 2.187044 7.818595 1.107063 9.170670 2.162245 11.531376 3.975381 12.557899 4.858220 4.449314 4.790983 5.463298 5.166312 2.585200 3.137053 6.812616 7.040289 3.102314 2.542669 7.751696 7.952775 1.778596 0.000000 2.122606 11.624779 2.697186 12.935811 5.304108 4.272287 6.709159 2.833401 7.844645 2.200262 9.220298 1.106049 10.369277 2.712034 12.812222 4.104764 14.010685 5.187192 5.484901 4.803098 4.460042 6.831476 7.060102 2.610451 3.161361 7.965663 7.763864 2.537605 3.102080 9.488690 9.319662 0.000000 2.122627 11.623766 2.695011 12.934868 5.303289 4.271889 6.708477 2.832835 7.843678 2.200255 9.219411 1.106042 10.368228 2.710997 12.811209 4.103959 14.009718 5.484027 5.186061 4.459810 4.803007 7.059776 6.830788 3.160509 2.609757 7.762464 7.964884 3.102135 2.537935 9.318675 9.488106 1.789499 0.000000 11.623972 2.122601 12.934831 2.696735 5.303596 6.708729 4.272060 7.844023 2.833031 9.219672 2.200254 10.368543 1.106048 12.811281 2.711734 14.009690 4.104508 5.484375 5.186447 6.831010 7.059930 4.803036 4.459983 7.965389 7.762767 2.610059 3.160722 9.488448 9.318740 2.537833 3.102104 10.526810 10.372473 0.000000 11.624568 2.122633 12.935845 2.695460 5.303798 6.708905 4.272114 7.844297 2.833203 9.220033 2.200262 10.368960 1.106043 12.812145 2.711296 14.010704 4.104215 5.186802 5.484549 7.059946 6.831252 4.459866 4.803068 7.763558 7.965155 3.161147 2.610146 9.319592 9.488344 3.102111 2.537707 10.373956 10.526065 1.789499 0.000000 2.658197 14.913323 3.183104 16.553257 8.828867 7.406812 9.948550 6.364012 11.344971 4.907404 12.499740 4.075375 13.850508 2.158815 16.221885 1.103720 17.235266 9.134756 8.959435 7.276923 7.491663 10.013299 9.853464 6.783824 6.546370 11.444349 11.582367 5.026621 4.700926 12.435970 12.563149 4.647277 4.291555 13.992953 14.106923 0.000000 2.660706 14.918965 3.181655 16.558225 8.833291 7.411426 9.953626 6.367605 11.349883 4.911298 12.505144 4.077330 13.855725 2.158687 16.227356 1.103749 17.241098 8.964356 9.137928 7.495622 7.282938 9.859755 10.017682 6.550004 6.786220 11.586080 11.449883 4.706301 5.030348 12.568040 12.442333 4.292385 4.648328 14.111118 13.998717 1.777639 0.000000 3.337584 15.929161 2.631148 17.441138 9.672337 8.343434 10.922908 7.107753 12.243134 5.769146 13.497171 4.594395 14.782348 2.149693 17.199561 1.099262 18.288913 9.796094 9.794208 8.413605 8.415737 10.979674 10.977856 7.277377 7.275345 12.337134 12.338869 5.863037 5.860568 13.552883 13.554376 4.785925 4.783670 14.923973 14.925493 1.802505 1.802368 0.000000 14.914526 2.658322 16.554546 3.183035 8.829635 9.949373 7.407428 11.345908 6.364548 12.500759 4.907795 13.851594 4.075544 16.223189 2.158829 17.236666 1.103723 8.960930 9.134852 10.013356 9.854988 7.278262 7.491477 11.446116 11.582488 6.783858 6.547432 12.437699 12.563462 5.026357 4.702000 13.994975 14.107031 4.647204 4.291803 17.195097 17.109156 18.242983 0.000000 14.917765 2.660582 16.556938 3.181724 8.832527 9.952809 7.410813 11.348950 6.367070 12.504130 4.910909 13.854645 4.077161 16.226053 2.158673 17.239695 1.103746 9.137834 8.962864 9.858237 10.017631 7.495813 7.281604 11.585964 11.448120 6.548941 6.786186 12.567733 12.440610 4.705230 5.030616 14.111018 13.996702 4.292136 4.648400 17.106362 17.204633 18.245476 1.777639 0.000000 15.929167 3.337584 17.441144 2.631148 9.672341 10.922913 8.343438 12.243139 7.107755 13.497177 5.769148 14.782355 4.594395 17.199567 2.149693 18.288918 1.099262 9.794940 9.795369 10.978938 10.978604 8.414356 8.414995 12.338029 12.337984 7.276806 7.275919 13.553668 13.553604 5.862317 5.861295 14.925066 14.924415 4.785527 4.784066 18.241515 18.246957 19.266306 1.802495 1.802377 0.000000 3.2164500 0.0614220 0.0605244 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= 192 193 193 195 195 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 11325 NPrTT= 56374 LenC2= 8018 LenP2D= 25148. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.31D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 189 190 193 195 195 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -809.171133449712 -809.177728627841 -0.006595178129 -809.483703356203 -0.305974728363 -809.455225089004 0.028478267199 -809.617424761601 -0.162199672597 -809.647365612078 -0.029940850477 -809.648027888637 -0.000662276559 -809.648052323887 -0.000024435250 -809.648260809346 -0.000208485459 -809.648260879506 -0.000000070159 -809.648260956469 -0.000000076963 -809.648260969310 -0.000000012841 -809.648260987278 -0.000000017967 -809.648260987536 -0.000000000258 -809.648260987562 -0.000000000027 -809.648260988 15 8.064629661907e+02 -4.081084854767e+03 1.369704275148e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339696. IVT= 163820 IEndB= 163820 NGot= 939524096 MDV= 654436021 LenX= 654436021 LenY= 654388056 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.64801133e-05 1.28669422e+00 -9.17365112e-04 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 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 1 1 0.003804982 0.017389388 0.000011802 -0.003805841 0.017390076 -0.000040778 -0.020557297 -0.066192909 -0.000039044 0.020561435 -0.066192716 0.000152538 -0.000000858 0.005991731 -0.000009992 -0.000169730 -0.005727482 0.000009894 0.000170965 -0.005728820 0.000010117 -0.000006098 0.003870165 -0.000005302 0.000005653 0.003869006 -0.000007903 0.000399940 -0.003728608 0.000014191 -0.000400419 -0.003729520 0.000003442 0.001034021 0.007930752 -0.000013445 -0.001034412 0.007929968 -0.000015288 0.011460418 0.048177229 0.000012603 -0.011463140 0.048177196 -0.000096538 -0.019408182 0.009735930 -0.000066704 0.019408025 0.009737290 0.000023257 -0.000000537 0.000179045 0.001857609 0.000000785 0.000175167 -0.001858486 -0.000069201 -0.000259645 -0.001803314 -0.000070155 -0.000256132 0.001804051 0.000068639 -0.000256351 0.001804724 0.000070074 -0.000258483 -0.001803347 0.000380616 0.000163785 0.001437779 0.000381181 0.000162649 -0.001438536 -0.000380346 0.000162165 -0.001438982 -0.000381479 0.000165425 0.001437912 -0.000398355 -0.002952453 0.000765475 -0.000400585 -0.002955769 -0.000759073 0.000399616 -0.002953522 -0.000756690 0.000400119 -0.002953529 0.000767972 0.003349403 -0.003386157 0.000169215 0.003340699 -0.003371648 -0.000145596 -0.003345645 -0.003381280 -0.000156042 -0.003344056 -0.003376886 0.000158747 0.002430468 -0.000058426 -0.001574003 0.002406912 -0.000054480 0.001608532 0.000506490 -0.001659397 0.000008585 -0.002427235 -0.000054667 0.001578512 -0.002410204 -0.000058682 -0.001604036 -0.000506667 -0.001659404 -0.000003859 0.066192909 0.011608348 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -809.661240854645 -809.661247000070 -0.000006145425 -809.661243774869 0.000003225201 -809.661247764396 -0.000003989528 -809.661247851989 -0.000000087593 -809.661247854872 -0.000000002883 -809.661247855175 -0.000000000302 -809.661247855194 -0.000000000020 -809.661247855 8 8.056638857995e+02 -4.045778807415e+03 1.352522581624e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339696. IVT= 163820 IEndB= 163820 NGot= 939524096 MDV= 654436021 LenX= 654436021 LenY= 654388056 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 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 -18.800829 -18.800829 -18.757553 -18.757553 -10.027361 -10.027361 -9.951650 -9.951649 -9.907146 -9.907146 -9.900273 -9.900272 -9.899379 -9.899376 -9.895021 -9.895018 -9.893753 -1.002420 -1.002420 -0.925479 -0.925478 -0.742950 -0.731779 -0.709520 -0.691662 -0.677551 -0.652222 -0.614166 -0.572874 -0.536840 -0.523515 -0.523389 -0.503731 -0.501427 -0.446700 -0.443157 -0.435233 -0.434318 -0.425659 -0.411336 -0.405259 -0.404129 -0.399448 -0.382132 -0.377608 -0.375893 -0.363014 -0.358303 -0.356554 -0.356381 -0.334823 -0.330486 -0.326783 -0.323421 -0.311050 -0.306928 -0.297212 -0.295883 -0.295491 -0.287961 -0.285414 -0.280997 -0.273349 -0.253422 -0.253416 -0.223694 -0.223385 -0.042548 -0.042546 0.049496 0.051177 0.077501 0.080884 0.081351 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1.159807 1.160575 1.163925 1.167587 1.195240 1.258209 1.274919 1.279504 1.296014 1.349582 1.438174 1.535028 1.629128 1.629525 1.705723 1.706326 22.369322 22.369924 22.469091 22.512973 22.550614 22.583354 22.606072 22.608599 22.620199 22.647402 22.666294 22.676918 22.683889 41.502854 41.503503 41.521479 41.521619 29.115989 29.115995 29.117342 29.117342 15.958341 15.958349 15.958850 15.959053 15.954918 15.954929 15.957142 15.957241 15.958025 15.958420 15.957740 15.958531 15.957976 2.487458 2.487460 2.816999 2.817011 1.350623 1.420802 1.482084 1.491898 1.467887 1.507841 1.583255 1.624527 1.470973 1.241678 1.241043 1.699073 1.820404 0.931168 1.016030 1.550913 1.592557 1.029093 1.079648 1.826401 1.902641 1.020750 1.011786 1.355914 1.376701 1.362742 1.294486 1.121864 1.432694 1.342862 1.377510 1.617578 1.475177 1.358054 1.659796 2.014306 1.709677 1.179355 1.185108 1.066335 1.006917 1.629497 2.251845 2.255819 2.437455 2.432066 2.263445 2.263546 2.054302 1.994220 0.919418 1.104961 1.116972 1.254252 1.182593 1.160020 1.182628 1.238339 1.126228 1.219272 1.260575 1.302096 1.267364 1.094691 1.008493 1.241792 1.251829 1.135296 1.525768 1.270324 1.057031 1.214148 1.978892 1.416942 1.056839 1.071048 1.346633 2.019058 1.488651 1.494789 1.723453 1.827327 1.537731 1.591550 1.348419 1.272427 1.399191 1.248374 1.353734 1.326880 1.321173 1.703595 1.113173 1.078511 1.606581 1.045782 1.020642 1.227481 2.046198 1.424410 1.637949 1.937889 1.347707 1.807443 1.768101 1.945677 1.420918 2.499848 2.331620 2.362043 1.421961 2.224637 2.214518 2.098661 2.679921 1.286482 2.759760 2.953079 3.149425 3.276530 2.530341 1.025005 1.941143 1.139322 2.269195 1.874954 2.717256 2.091773 2.536299 2.181742 2.705508 2.698531 2.444734 2.222367 3.009039 2.733971 2.728482 2.743847 2.710833 3.033303 3.039237 2.850357 2.980164 2.872317 2.902553 3.016329 3.085530 2.387076 3.125429 2.963588 3.080100 3.087121 2.432110 2.526175 2.524537 2.734593 2.649856 2.604419 2.714954 2.731565 2.612280 2.583014 2.583438 2.788072 2.569508 2.551515 2.543080 2.604238 2.706024 2.894170 2.805709 2.716375 2.862120 2.855787 2.901964 2.910405 5.100369 5.099687 5.069027 5.100581 57.405146 57.405245 57.413001 57.409673 57.410449 57.408410 57.390297 57.388376 57.400476 57.391674 57.379250 57.375335 57.371561 105.849663 105.849635 105.845280 105.845177 8.056638857995D+02 PT1065.600S 2018-01-20T13:05:49.000+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 40 41 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 H H -0.242838 -0.242838 -0.221616 -0.221615 -0.391960 -0.389703 -0.389703 -0.393679 -0.393680 -0.392954 -0.392954 -0.302932 -0.302931 0.275791 0.275791 -0.771855 -0.771855 0.200289 0.200293 0.201211 0.201208 0.201207 0.201212 0.200397 0.200394 0.200400 0.200392 0.214777 0.214761 0.214771 0.214766 0.230756 0.230801 0.230776 0.230780 0.250189 0.250184 0.240798 0.250188 0.250185 0.240798 0.00000 -10.02736 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0.33629 0.36181 0.36547 0.37228 0.37869 0.38185 0.38253 0.42499 0.42619 0.42708 0.44759 0.46763 0.47529 0.47767 0.49107 0.49291 0.49936 0.50016 0.52180 0.52725 0.54071 0.54331 0.56944 0.57033 0.63218 0.63296 0.65210 0.68067 0.69314 0.69384 0.77234 0.77610 0.82960 0.83320 0.83514 0.84968 0.85772 0.86397 0.86464 0.87434 0.90632 0.91735 0.93282 0.94882 0.96879 0.96884 0.98013 0.98914 1.01083 1.01255 1.02893 1.04519 1.04853 1.05226 1.07310 1.08987 1.09773 1.09910 1.10889 1.11220 1.13146 1.14790 1.15981 1.16058 1.16392 1.16759 1.19524 1.25821 1.27492 1.27950 1.29601 1.34958 1.43817 1.53503 1.62913 1.62953 1.70572 1.70633 22.36932 22.36992 22.46909 22.51297 22.55061 22.58335 22.60607 22.60860 22.62020 22.64740 22.66629 22.67692 22.68389 41.50285 41.50350 41.52148 41.52162 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 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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 40 H 1S 2S 41 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13243 0.85927 0.95350 0.89235 0.97739 1.17741 1.25594 0.15070 0.39233 0.46582 1.13243 0.85927 0.95350 0.89235 0.97739 1.17741 1.25594 0.15070 0.39233 0.46582 1.13254 0.85916 0.97692 0.85788 1.30940 1.05731 1.00773 0.44624 0.21788 0.38506 1.13254 0.85916 0.97692 0.85788 1.30940 1.05732 1.00773 0.44624 0.21788 0.38506 1.17431 0.81421 0.72317 0.62110 0.85813 0.87815 0.91612 0.04821 0.14170 0.20733 1.17431 0.81422 0.72367 0.62010 0.85678 0.87812 0.91724 0.04627 0.13976 0.21014 1.17431 0.81422 0.72367 0.62010 0.85677 0.87812 0.91724 0.04627 0.13976 0.21014 1.17430 0.81424 0.72257 0.62251 0.85471 0.88005 0.91892 0.05733 0.14008 0.19577 1.17430 0.81424 0.72257 0.62251 0.85471 0.88005 0.91892 0.05733 0.14007 0.19577 1.17427 0.81421 0.72435 0.61762 0.85302 0.88400 0.93218 0.05208 0.13086 0.21119 1.17427 0.81421 0.72435 0.61762 0.85302 0.88400 0.93218 0.05207 0.13086 0.21119 1.17444 0.81414 0.74761 0.62079 0.75320 0.84757 0.97446 0.02375 0.09681 0.22907 1.17444 0.81414 0.74761 0.62079 0.75322 0.84755 0.97446 0.02375 0.09681 0.22907 1.17469 0.81406 0.81370 0.21998 0.82969 0.87906 0.71323 0.05645 0.04911 0.16385 1.17469 0.81406 0.81370 0.21998 0.82969 0.87906 0.71323 0.05645 0.04911 0.16385 1.17417 0.81432 0.72692 0.71398 0.89972 0.90809 0.93688 0.17869 0.18552 0.21313 1.17417 0.81432 0.72692 0.71398 0.89973 0.90808 0.93688 0.17869 0.18552 0.21313 0.51362 0.29091 0.51362 0.29093 0.51368 0.28978 0.51368 0.28976 0.51368 0.28976 0.51368 0.28978 0.51334 0.29063 0.51334 0.29065 0.51334 0.29064 0.51334 0.29064 0.51220 0.27506 0.51220 0.27509 0.51220 0.27507 0.51220 0.27508 0.51293 0.25924 0.51291 0.25922 0.51293 0.25925 0.51292 0.25922 0.50333 0.24972 0.50331 0.24975 0.50560 0.24959 0.50332 0.24972 0.50332 0.24976 0.50560 0.24959 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 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 H H -0.257145 -0.257145 -0.250132 -0.250132 -0.382438 -0.380597 -0.380597 -0.380483 -0.380483 -0.393780 -0.393780 -0.281837 -0.281837 0.286179 0.286179 -0.751430 -0.751430 0.195465 0.195448 0.196544 0.196567 0.196563 0.196547 0.196032 0.196010 0.196019 0.196022 0.212737 0.212714 0.212728 0.212723 0.227829 0.227861 0.227827 0.227863 0.246950 0.246933 0.244811 0.246954 0.246929 0.244811 0.00000 -3.96259666e-05 1.35082448e+00 -1.31732762e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0001 3.4335 -0.0033 3.4335 -126.9725 -112.6268 -100.9337 0.0030 -0.0551 0.0030 -13.4615 0.8842 12.5773 0.0030 -0.0551 0.0030 -0.4169 2.6210 0.2308 -0.0972 299.6586 -0.2926 -0.1043 -2.2882 0.0797 0.3558 -20521.8231 -505.9947 -169.1462 0.6534 -11.5667 -0.3443 0.2634 -9.3138 0.1672 -3948.3076 -3329.6868 -96.4092 0.0380 -3.6035 -0.1016 0 -809.6612479 4.87E-9 7.938E-5 -10.0082772,0.6573776,9.3508995,0.0022597,-0.0409403,0.0022184 C01 [X(C13H24O4)] -0.0000396 1.3508245 -0.0013173 @ -0.000361896 -0.000144971 0.000023514 0.000361900 -0.000145008 -0.000028637 -0.000060066 -0.000011414 0.000035414 0.000060022 -0.000011513 -0.000040115 0.000000001 0.000006837 -0.000000182 -0.000022388 -0.000016663 0.000000138 0.000022385 -0.000016653 0.000000105 0.000068553 -0.000007466 -0.000000405 -0.000068555 -0.000007450 0.000000181 -0.000059454 -0.000028655 0.000001065 0.000059464 -0.000028650 -0.000001103 0.000111929 -0.000024885 0.000005650 -0.000111963 -0.000024919 -0.000002875 0.000386799 0.000154720 -0.000098906 -0.000386687 0.000154986 0.000110590 0.000081807 -0.000069819 0.000033100 -0.000081866 -0.000069926 -0.000034674 -0.000000045 -0.000002858 0.000007195 0.000000045 -0.000002619 -0.000007514 0.000000121 0.000002799 -0.000005478 0.000000044 0.000002535 0.000005735 -0.000000101 0.000002561 0.000005710 -0.000000062 0.000002767 -0.000005503 -0.000009929 0.000006251 0.000008833 -0.000009545 0.000006602 -0.000009194 0.000009821 0.000006625 -0.000009190 0.000009651 0.000006214 0.000008841 0.000001897 0.000006752 -0.000001656 0.000001494 0.000006879 0.000001899 -0.000001732 0.000006953 0.000002003 -0.000001661 0.000006672 -0.000001549 -0.000009909 0.000018589 0.000017500 -0.000011613 0.000020240 -0.000019843 0.000009285 0.000019174 -0.000018628 0.000012243 0.000019671 0.000018711 -0.000033844 0.000023412 -0.000000864 -0.000044901 0.000034441 0.000002061 -0.000040701 0.000019962 0.000002712 0.000032946 0.000022988 0.000000624 0.000045811 0.000034876 -0.000002345 0.000040700 0.000019959 -0.000002922 220.1366999999999 AuxInfo=1/0/N:16,17,5,6,7,8,9,10,11,12,13,14,15,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/CRV:12.3,13.3,14.1,15.1/rA:41OOO1O1CCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s1s10;s2s11;s1s3;s2s4;s14;s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000243677 EM64L-G09RevD.01 20-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C13H24O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 220.1366999999999 0 1 AuxInfo=1/0/N:16,17,5,6,7,8,9,10,11,12,13,14,15,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/CRV:12.3,13.3,14.1,15.1/rA:41OOO1O1CCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s1s10;s2s11;s1s3;s2s4;s14;s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16567.inp" -scrdir="/scratch/" chk=000243677-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 000243677 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 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 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 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000387 0.000079 0.008626 0.002165 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.564166e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1077.9310837302 218 504 218 67 67 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.1366999999999 AuxInfo=1/0/N:16,17,5,6,7,8,9,10,11,12,13,14,15,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/CRV:12.3,13.3,14.1,15.1/rA:41OOO1O1CCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s1s10;s2s11;s1s3;s2s4;s14;s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.591871 0.000000 2.331426 14.132321 0.000000 14.132321 2.331427 15.429553 0.000000 6.362651 6.362651 7.770751 7.770749 0.000000 5.006659 7.585982 6.667537 9.179122 1.545106 0.000000 7.585982 5.006659 9.179122 6.667537 1.545105 2.579481 0.000000 3.829177 8.922476 5.219303 10.335649 2.578965 1.545333 3.961418 0.000000 8.922476 3.829176 10.335650 5.219302 2.578965 3.961418 1.545333 5.157929 0.000000 2.432641 10.160126 4.246757 11.716444 3.958497 2.574292 5.153765 1.546766 6.500242 0.000000 10.160126 2.432641 11.716445 4.246757 3.958497 5.153766 2.574293 6.500242 1.546766 7.728035 0.000000 1.494203 11.456591 2.751422 12.871171 5.123185 3.928231 6.470030 2.544222 7.702147 1.528563 9.028883 0.000000 11.456590 1.494203 12.871171 2.751421 5.123183 6.470029 3.928231 7.702146 2.544221 9.028882 1.528562 10.246359 0.000000 1.400246 13.866602 1.252008 15.322536 7.563735 6.290795 8.863526 4.988155 10.141108 3.733844 11.434522 2.454839 12.684500 0.000000 13.866603 1.400246 15.322537 1.252008 7.563734 8.863527 6.290795 10.141108 4.988154 11.434522 3.733844 12.684501 2.454838 15.114670 0.000000 2.394203 14.951630 2.474102 16.523546 8.755443 7.377037 9.951960 6.220946 11.310349 4.811246 12.523203 3.781649 13.840026 1.513976 16.240429 0.000000 14.951633 2.394203 16.523548 2.474102 8.755444 9.951963 7.377039 11.310351 6.220945 12.523206 4.811247 13.840029 3.781648 16.240431 1.513976 17.298390 0.000000 6.553153 6.552971 7.770802 7.770093 1.110064 2.180157 2.180148 2.807468 2.807496 4.248348 4.248281 5.241323 5.241256 7.672295 7.671848 8.928168 8.927653 0.000000 6.552535 6.552718 7.769671 7.770378 1.110064 2.180127 2.180137 2.807408 2.807382 4.248043 4.248111 5.241051 5.241118 7.671329 7.671775 8.926974 8.927492 1.776057 0.000000 5.118236 7.661452 6.931229 9.374220 2.180348 1.109872 2.808806 2.179961 4.250233 2.800351 5.271460 4.218741 6.651610 6.442665 8.973581 7.413050 9.980432 3.095756 2.535554 0.000000 5.118959 7.661714 6.932443 9.374034 2.180360 1.109870 2.808841 2.179984 4.250348 2.800739 5.271638 4.219018 6.651765 6.443753 8.973691 7.414422 9.980622 2.535604 3.095743 1.776127 0.000000 7.661914 5.118690 9.374648 6.931592 2.180361 2.808894 1.109870 4.250356 2.179971 5.271737 2.800606 6.651851 4.218884 8.974111 6.443178 9.981130 7.413769 2.535554 3.095751 3.133175 2.581112 0.000000 7.661251 5.118506 9.373607 6.932080 2.180347 2.808754 1.109872 4.250226 2.179973 5.271361 2.800485 6.651525 4.218873 8.973160 6.443242 9.979920 7.413707 3.095749 2.535605 2.580919 3.133010 1.776127 0.000000 4.139927 9.056993 5.221786 10.333083 2.805878 2.178936 4.247486 1.109876 5.273851 2.185530 6.678518 2.776641 7.779068 5.153460 10.219840 6.463757 11.441968 2.576762 3.129701 3.094442 2.533757 4.440889 4.782924 0.000000 4.139495 9.056450 5.220476 10.332832 2.805535 2.178918 4.247220 1.109877 5.273392 2.185470 6.678076 2.776588 7.778561 5.152509 10.219382 6.462651 11.441486 3.129233 2.576324 2.533972 3.094446 4.782803 4.440702 1.776402 0.000000 9.056385 4.139674 10.332412 5.221502 2.805638 4.247264 2.178921 5.273503 1.109876 6.678095 2.185494 7.778610 2.776665 10.219130 5.153092 11.441143 6.463248 3.129451 2.576408 4.440656 4.782834 3.094439 2.533906 5.450844 5.152732 0.000000 9.057057 4.139747 10.333503 5.220757 2.805772 4.247442 2.178931 5.273737 1.109876 6.678496 2.185506 7.779019 2.776564 10.220090 5.152876 11.442306 6.463159 2.576678 3.129483 4.782891 4.440934 2.533822 3.094448 5.153440 5.450513 1.776401 0.000000 2.647637 10.228283 4.640972 11.880027 4.256767 2.815014 5.283937 2.187053 6.690800 1.107063 7.818664 2.162282 9.170763 3.976068 11.531209 4.858943 12.557647 4.449551 4.791021 3.136906 2.585387 5.166498 5.463208 2.542695 3.102303 7.040439 6.812820 0.000000 2.647046 10.227783 4.639480 11.879759 4.256504 2.815018 5.283716 2.187021 6.690402 1.107065 7.818271 2.162220 9.170298 3.974871 11.530772 4.857550 12.557193 4.791058 4.448801 2.584970 3.137537 5.463559 5.165888 3.102323 2.542516 6.811908 7.040443 1.778596 0.000000 10.227780 2.647252 11.879446 4.640575 4.256614 5.283800 2.815057 6.690540 2.187029 7.818341 1.107064 9.170392 2.162258 11.530604 3.975560 12.556934 4.858277 4.791097 4.449041 5.166074 5.463468 3.137390 2.585156 7.040594 6.812114 2.542543 3.102311 7.952836 7.751041 0.000000 10.228286 2.647432 11.880339 4.639878 4.256657 5.283854 2.814977 6.690662 2.187044 7.818595 1.107064 9.170670 2.162245 11.531376 3.975381 12.557900 4.858220 4.449314 4.790984 5.463299 5.166312 2.585201 3.137053 6.812616 7.040290 3.102314 2.542668 7.751696 7.952776 1.778596 0.000000 2.122606 11.624779 2.697186 12.935812 5.304109 4.272287 6.709160 2.833402 7.844646 2.200262 9.220298 1.106048 10.369277 2.712034 12.812223 4.104764 14.010685 5.187193 5.484901 4.803098 4.460042 6.831477 7.060103 2.610452 3.161362 7.965664 7.763865 2.537605 3.102080 9.488691 9.319662 0.000000 2.122627 11.623766 2.695012 12.934868 5.303289 4.271889 6.708477 2.832835 7.843678 2.200255 9.219411 1.106042 10.368228 2.710997 12.811208 4.103960 14.009717 5.484027 5.186060 4.459810 4.803007 7.059776 6.830788 3.160509 2.609757 7.762463 7.964884 3.102135 2.537935 9.318675 9.488106 1.789499 0.000000 11.623972 2.122601 12.934832 2.696735 5.303596 6.708729 4.272060 7.844023 2.833031 9.219672 2.200254 10.368543 1.106048 12.811282 2.711733 14.009690 4.104507 5.484375 5.186448 6.831010 7.059930 4.803036 4.459984 7.965390 7.762767 2.610060 3.160721 9.488448 9.318741 2.537834 3.102104 10.526811 10.372473 0.000000 11.624568 2.122633 12.935845 2.695461 5.303798 6.708905 4.272114 7.844297 2.833202 9.220033 2.200262 10.368960 1.106043 12.812145 2.711296 14.010704 4.104215 5.186802 5.484550 7.059946 6.831251 4.459866 4.803068 7.763558 7.965155 3.161147 2.610146 9.319592 9.488344 3.102112 2.537706 10.373957 10.526065 1.789499 0.000000 2.658197 14.913322 3.183104 16.553258 8.828868 7.406812 9.948551 6.364013 11.344971 4.907404 12.499740 4.075375 13.850508 2.158815 16.221885 1.103720 17.235266 9.134756 8.959435 7.276922 7.491663 10.013299 9.853464 6.783824 6.546370 11.444349 11.582368 5.026621 4.700926 12.435970 12.563150 4.647277 4.291556 13.992953 14.106923 0.000000 2.660706 14.918965 3.181656 16.558226 8.833292 7.411426 9.953626 6.367606 11.349884 4.911299 12.505145 4.077331 13.855725 2.158688 16.227356 1.103749 17.241098 8.964356 9.137928 7.495622 7.282938 9.859756 10.017682 6.550004 6.786220 11.586081 11.449884 4.706301 5.030349 12.568040 12.442334 4.292386 4.648328 14.111118 13.998717 1.777640 0.000000 3.337584 15.929161 2.631148 17.441139 9.672337 8.343434 10.922908 7.107753 12.243134 5.769146 13.497171 4.594395 14.782348 2.149693 17.199561 1.099262 18.288913 9.796094 9.794208 8.413605 8.415738 10.979674 10.977856 7.277376 7.275345 12.337134 12.338869 5.863037 5.860568 13.552883 13.554377 4.785925 4.783670 14.923973 14.925492 1.802505 1.802368 0.000000 14.914526 2.658322 16.554547 3.183035 8.829634 9.949373 7.407428 11.345908 6.364548 12.500759 4.907795 13.851594 4.075544 16.223189 2.158829 17.236666 1.103722 8.960929 9.134852 10.013356 9.854988 7.278261 7.491476 11.446116 11.582488 6.783858 6.547431 12.437699 12.563462 5.026357 4.702000 13.994975 14.107030 4.647204 4.291802 17.195097 17.109156 18.242983 0.000000 14.917766 2.660582 16.556939 3.181725 8.832527 9.952810 7.410814 11.348951 6.367070 12.504131 4.910910 13.854645 4.077161 16.226054 2.158674 17.239695 1.103746 9.137834 8.962865 9.858238 10.017631 7.495813 7.281604 11.585965 11.448121 6.548942 6.786186 12.567734 12.440611 4.705231 5.030616 14.111019 13.996703 4.292137 4.648401 17.106363 17.204634 18.245477 1.777639 0.000000 15.929168 3.337585 17.441145 2.631148 9.672341 10.922914 8.343438 12.243139 7.107755 13.497178 5.769148 14.782355 4.594395 17.199568 2.149694 18.288918 1.099263 9.794941 9.795370 10.978938 10.978604 8.414356 8.414996 12.338029 12.337985 7.276806 7.275919 13.553668 13.553605 5.862318 5.861295 14.925067 14.924415 4.785528 4.784067 18.241516 18.246957 19.266307 1.802496 1.802377 0.000000 C13H24O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.1366999999999 AuxInfo=1/0/N:16,17,5,6,7,8,9,10,11,12,13,14,15,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/CRV:12.3,13.3,14.1,15.1/rA:41OOO1O1CCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s1s10;s2s11;s1s3;s2s4;s14;s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 3.2164500 0.0614220 0.0605244 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= 11325 NPrTT= 56374 LenC2= 8018 LenP2D= 25148. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.31D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 189 191 193 195 195 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -809.186127138463 -809.335498641300 -0.149371502837 -809.414764531897 -0.079265890598 -808.791793712742 0.622970819155 -809.616331442532 -0.824537729790 -809.658849422903 -0.042517980370 -809.660898024493 -0.002048601591 -809.660966721749 -0.000068697256 -809.660977533725 -0.000010811976 -809.661247749221 -0.000270215496 -809.661247818031 -0.000000068810 -809.661247847435 -0.000000029405 -809.661247858173 -0.000000010737 -809.661247866589 -0.000000008416 -809.661247866798 -0.000000000209 -809.661247866835 -0.000000000037 -809.661247866819 0.000000000016 -809.661247867 17 8.056638848632e+02 -4.045778799390e+03 1.352522582930e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340064. IVT= 164188 IEndB= 164188 NGot= 939524096 MDV= 654435653 LenX= 654435653 LenY= 654387688 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= 23871 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523464 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290187979. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.01D-14 1.00D-09 XBig12= 1.70D+02 4.09D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.01D-14 1.00D-09 XBig12= 1.31D+02 3.14D+00. 123 vectors produced by pass 2 Test12= 1.01D-14 1.00D-09 XBig12= 3.12D-01 7.14D-02. 122 vectors produced by pass 3 Test12= 1.01D-14 1.00D-09 XBig12= 1.06D-04 1.57D-03. 55 vectors produced by pass 4 Test12= 1.01D-14 1.00D-09 XBig12= 3.68D-09 6.28D-06. 4 vectors produced by pass 5 Test12= 1.01D-14 1.00D-09 XBig12= 4.06D-13 8.68D-08. 1 vectors produced by pass 6 Test12= 1.01D-14 1.00D-09 XBig12= 1.81D-16 1.25D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 551 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 219.513 0.000 140.991 -0.017 -0.002 112.625 254.320 0.000 269.993 -0.042 -0.019 191.461 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1934.900S 2018-01-20T13:14:06.000+01:00 -18.80083 -18.80083 -18.75755 -18.75755 -10.02736 -10.02736 -9.95165 -9.95165 -9.90715 -9.90715 -9.90027 -9.90027 -9.89938 -9.89938 -9.89502 -9.89502 -9.89375 -1.00242 -1.00242 -0.92548 -0.92548 -0.74295 -0.73178 -0.70952 -0.69166 -0.67755 -0.65222 -0.61417 -0.57287 -0.53684 -0.52352 -0.52339 -0.50373 -0.50143 -0.44670 -0.44316 -0.43523 -0.43432 -0.42566 -0.41134 -0.40526 -0.40413 -0.39945 -0.38213 -0.37761 -0.37589 -0.36301 -0.35830 -0.35655 -0.35638 -0.33482 -0.33049 -0.32678 -0.32342 -0.31105 -0.30693 -0.29721 -0.29588 -0.29549 -0.28796 -0.28541 -0.28100 -0.27335 -0.25342 -0.25342 -0.22369 -0.22338 -0.04255 -0.04255 0.04950 0.05118 0.07750 0.08088 0.08135 0.09150 0.10116 0.10470 0.10858 0.12302 0.12535 0.12965 0.13410 0.13565 0.14710 0.14990 0.15081 0.15605 0.16267 0.16547 0.16687 0.17043 0.17203 0.17962 0.18356 0.18442 0.18748 0.18809 0.19472 0.19769 0.20238 0.21464 0.22446 0.22528 0.22871 0.23532 0.23745 0.24353 0.24465 0.24479 0.25558 0.26506 0.26757 0.27145 0.27873 0.27902 0.28630 0.29570 0.29933 0.30523 0.30570 0.32468 0.32945 0.33498 0.33629 0.36181 0.36547 0.37228 0.37869 0.38185 0.38253 0.42499 0.42619 0.42708 0.44759 0.46763 0.47529 0.47767 0.49107 0.49291 0.49936 0.50016 0.52180 0.52725 0.54071 0.54331 0.56944 0.57033 0.63218 0.63296 0.65210 0.68067 0.69314 0.69384 0.77234 0.77610 0.82960 0.83320 0.83514 0.84968 0.85772 0.86397 0.86464 0.87434 0.90632 0.91735 0.93282 0.94882 0.96879 0.96884 0.98013 0.98914 1.01083 1.01255 1.02893 1.04519 1.04853 1.05226 1.07310 1.08987 1.09773 1.09910 1.10889 1.11220 1.13146 1.14790 1.15981 1.16058 1.16392 1.16759 1.19524 1.25821 1.27492 1.27950 1.29601 1.34958 1.43817 1.53503 1.62913 1.62953 1.70572 1.70633 22.36932 22.36992 22.46909 22.51297 22.55061 22.58335 22.60607 22.60860 22.62020 22.64740 22.66629 22.67692 22.68389 41.50285 41.50350 41.52148 41.52162 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 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 H H -0.257145 -0.257144 -0.250132 -0.250132 -0.382438 -0.380598 -0.380597 -0.380483 -0.380483 -0.393780 -0.393780 -0.281837 -0.281836 0.286179 0.286179 -0.751430 -0.751430 0.195465 0.195448 0.196544 0.196567 0.196564 0.196547 0.196032 0.196010 0.196019 0.196023 0.212737 0.212714 0.212728 0.212723 0.227829 0.227861 0.227827 0.227863 0.246950 0.246933 0.244810 0.246954 0.246929 0.244810 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 -0.257145 -0.257144 -0.250132 -0.250132 0.008475 0.012513 0.012513 0.011559 0.011559 0.031671 0.031671 0.173854 0.173854 0.286179 0.286179 -0.012736 -0.012736 0.00000 -1.48779498e-06 -1.35082492e+00 4.89497639e-04 2.19512610e+02 -3.40332963e-05 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