Gaussian 09 GINC-KIMIK2073 CBGUSER 000293175 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 236.1806999999999 0 1 AuxInfo=1/0/N:11,19,13,14,9,8,7,18,16,4,17,6,3,15,12,10,5,2,1/E:(3,4)/CRV:8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:41OOC3CCC3CCCC3CC3CCC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s3;s3;s4s6;s3;s4s8;s6;s4;s1s10;s5;s5;s2s10;s12;s16;s15s17;s17;s4;s7;s7;s8;s8;s9;s9;s11;s11;s11;s13;s13;s13;s14;s14;s14;s16;s18;s19;s19;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9780.inp" -scrdir="/scratch/" chk=000293175.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000293175 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 3 3 4 4 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 11 12 13 13 13 14 14 14 15 16 16 17 17 18 19 19 19 5 12 15 41 5 6 8 7 9 11 20 13 14 7 10 21 22 9 23 24 25 26 12 15 27 28 29 16 30 31 32 33 34 35 18 17 36 18 19 37 38 39 40 1.4958 1.3518 1.3754 0.9912 1.5075 1.3514 1.5043 1.5406 1.5394 1.532 1.1185 1.5288 1.5272 1.5019 1.4647 1.1128 1.1118 1.5342 1.1108 1.1083 1.1042 1.1064 1.4168 1.4101 1.0955 1.0955 1.095 1.4091 1.094 1.0977 1.0969 1.0991 1.0973 1.0936 1.3994 1.394 1.0855 1.4077 1.4933 1.0822 1.0984 1.0999 1.0998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 5 15 5 5 6 7 7 7 9 9 11 1 1 1 3 3 13 3 3 7 4 4 4 6 6 21 3 3 3 9 9 23 4 4 4 8 8 25 6 6 12 4 4 4 27 27 28 1 1 10 5 5 5 30 30 31 5 5 5 33 33 34 2 2 10 12 12 17 16 16 18 15 15 17 17 17 17 38 38 39 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 12 41 6 8 8 9 11 20 11 20 20 3 13 14 13 14 14 7 10 10 6 21 22 21 22 22 9 23 24 23 24 24 8 25 26 25 26 26 12 15 15 27 28 29 28 29 29 10 16 16 30 31 32 31 32 32 33 34 35 34 35 35 10 18 18 17 36 36 18 19 19 17 37 37 38 39 40 39 40 40 120.4562 111.7837 122.4689 114.8921 122.635 109.8066 110.6799 108.2501 111.0899 108.4095 108.5214 112.8384 103.6119 100.3672 111.9303 113.9472 113.1386 122.7131 119.7396 117.5472 113.8407 110.5878 109.3279 108.1409 109.8616 104.6801 112.3921 108.8081 110.3314 109.7085 109.2836 106.1217 109.9343 110.5436 109.9347 110.1606 109.9782 106.228 118.3805 126.4005 115.198 111.8369 111.2851 111.3204 107.3274 107.4127 107.4265 122.5366 114.3891 123.0646 111.7579 110.9526 111.0026 107.5844 108.187 107.1653 110.5444 111.1147 111.9472 106.781 107.9461 108.3086 117.0459 119.672 123.2821 119.1681 118.8789 121.952 119.9624 120.6517 119.3842 119.2692 120.7343 119.9962 112.8272 111.179 111.1853 107.0765 107.1074 107.1721 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 12 12 12 5 5 41 41 6 6 6 8 8 8 5 5 8 8 5 5 5 6 6 6 9 9 9 11 11 11 20 20 20 7 7 7 11 11 11 20 20 20 7 7 7 9 9 9 20 20 20 1 1 1 3 3 3 14 14 14 1 1 1 3 3 3 13 13 13 3 3 3 10 10 10 3 3 7 7 3 3 3 23 23 23 24 24 24 6 6 15 15 6 6 12 12 1 1 10 10 2 2 10 10 12 12 36 36 16 16 19 19 16 16 16 18 18 18 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 5 5 5 12 12 15 15 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 7 7 7 7 7 7 10 10 10 10 9 9 9 9 9 9 9 9 9 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 18 18 18 18 19 19 19 19 19 19 3 13 14 10 16 10 18 1 13 14 1 13 14 7 10 7 10 9 23 24 9 23 24 6 21 22 6 21 22 6 21 22 8 25 26 8 25 26 8 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 4 21 22 4 21 22 12 15 12 15 4 25 26 4 25 26 4 25 26 1 16 1 16 2 18 2 18 17 36 17 36 17 37 17 37 18 19 18 19 15 37 15 37 38 39 40 38 39 40 21.6899 -99.5712 143.3432 -13.0648 168.0374 179.2874 -0.6805 -15.8775 100.5358 -129.4993 164.8326 -78.7541 51.2108 -178.8819 1.2122 0.3532 -179.5526 160.4467 -77.8423 38.1997 -18.8419 102.8691 -141.0889 42.793 -79.1865 166.0655 165.8001 43.8207 -70.9274 -75.3844 162.6361 47.8881 -61.2013 176.9667 60.0061 176.0335 54.2014 -62.7591 56.8773 -64.9547 178.0847 -63.296 56.7342 176.5406 58.9639 178.994 -61.1995 178.0529 -61.9169 57.8896 -168.3836 71.5407 -47.5061 69.7466 -50.3291 -169.3759 -60.6357 179.2886 60.2419 42.7795 -75.5951 163.1623 163.6426 45.2679 -75.9746 -66.9972 174.6281 53.3856 -12.8826 110.4391 -135.864 167.0252 -69.6531 44.0438 9.1628 -172.5926 -170.7479 7.4968 48.811 170.8709 -72.3703 -72.3857 49.6741 166.433 171.6494 -66.2908 50.4681 -3.1465 175.6557 178.4149 -2.7829 3.564 -176.4694 -178.1427 1.8239 -179.301 0.3294 1.8078 -178.5618 -179.9474 -0.1449 0.0868 179.8894 0.2891 179.8164 -179.3294 0.1978 -1.2001 178.9958 179.2666 -0.5374 1.1459 121.4617 -119.2144 -179.3242 -59.0084 60.3156 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 246 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= 12561 NPrTT= 63300 LenC2= 11465 LenP2D= 37049. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 3.48D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00339 0.00371 0.00391 0.00417 0.00563 0.00676 0.00870 0.01136 0.01339 0.01572 0.01579 0.01747 0.01841 0.02000 0.02012 0.02020 0.02038 0.02066 0.02093 0.02162 0.02670 0.02987 0.03824 0.04044 0.04493 0.04747 0.04911 0.05320 0.05445 0.05523 0.05536 0.05591 0.05694 0.05717 0.05790 0.06037 0.06470 0.07203 0.07240 0.07879 0.08002 0.08646 0.09513 0.09622 0.09954 0.11666 0.14138 0.14412 0.15192 0.15970 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16004 0.16017 0.16059 0.16098 0.16264 0.17594 0.18653 0.19871 0.23132 0.23512 0.24044 0.24314 0.24895 0.24952 0.25015 0.27102 0.27649 0.27945 0.28539 0.29242 0.29428 0.29676 0.30968 0.31487 0.31716 0.31851 0.32198 0.32341 0.32538 0.32770 0.32945 0.32996 0.33232 0.33652 0.33699 0.33765 0.33822 0.33868 0.33970 0.34008 0.34067 0.34187 0.34227 0.34325 0.34388 0.34508 0.35343 0.35704 0.38106 0.39497 0.42359 0.43473 0.44360 0.46424 0.47040 0.48630 0.49964 0.51720 0.54645 RFO step: Lambda=-1.43968470D-07. 1 2 0.00095580 0.00000087 0.00000807 0.00000804 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 2.85330 2.64292 2.67163 1.87035 2.89716 2.59881 2.87360 2.92148 2.91719 2.91473 2.10053 2.92704 2.90795 2.88841 2.80391 2.09391 2.08974 2.91486 2.09926 2.09813 2.09313 2.09647 2.69882 2.69452 2.09277 2.09077 2.09062 2.66632 2.08906 2.08603 2.08776 2.08519 2.08496 2.08447 2.67004 2.66762 2.06724 2.67787 2.86989 2.07725 2.08432 2.09100 2.09112 2.03127 1.91334 2.09680 2.03637 2.14857 1.90456 1.93733 1.89003 1.95678 1.87871 1.89434 1.91858 1.88359 1.78471 1.93498 1.98908 1.94462 2.11458 2.07580 2.09086 1.98419 1.91155 1.91608 1.90915 1.90547 1.83114 1.97205 1.91164 1.91127 1.91197 1.91300 1.83920 1.92733 1.93272 1.89890 1.91808 1.91719 1.86862 2.06616 2.20435 2.01084 1.93223 1.94328 1.94276 1.87841 1.88168 1.88283 2.10080 2.03060 2.15055 1.92397 1.92970 1.92762 1.88581 1.89548 1.90033 1.90380 1.93139 1.94360 1.88953 1.89203 1.90229 2.06304 2.08725 2.13281 2.09506 2.06996 2.11811 2.06463 2.11403 2.10434 2.11007 2.08597 2.08712 1.94274 1.94204 1.94465 1.88061 1.88090 1.86957 0.78851 -1.32380 2.90720 -0.49078 2.70259 3.14002 0.01168 -0.57213 1.50900 -2.56347 2.62553 -1.57652 0.63419 3.12220 0.04769 -0.07921 3.12946 2.88430 -1.26223 0.74661 -0.19940 1.93725 -2.33709 0.81682 -1.32457 2.95681 2.98190 0.84051 -1.16129 -1.22349 2.91831 0.91650 -1.09544 3.05911 1.00995 3.03419 0.90555 -1.14361 0.95205 -1.17659 3.05744 -1.10870 0.98021 3.08180 1.02633 3.11525 -1.06635 3.09927 -1.09499 1.00660 -3.12414 1.07504 -1.02944 1.05700 -1.02701 -3.13149 -1.17806 3.02112 0.91664 0.96510 -1.11183 3.05259 3.03455 0.95761 -1.16115 -1.04297 -3.11991 1.04452 -0.24387 1.89884 -2.38969 2.83008 -1.31040 0.68425 0.31002 -2.90019 -2.76542 0.30755 0.78406 2.92130 -1.31036 -1.35240 0.78485 2.83637 2.92079 -1.22515 0.82637 -0.08086 3.00527 3.12184 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0.00001 0.00001 0.00001 0.00000 -0.00042 -0.00062 -0.00038 -0.00058 0.00020 0.00051 0.00016 0.00047 0.00014 0.00009 0.00033 0.00027 0.00019 0.00013 -0.00012 -0.00018 0.00005 0.00013 0.00011 0.00019 -0.00016 -0.00010 -0.00023 -0.00017 -0.00221 -0.00224 -0.00225 -0.00213 -0.00216 -0.00218 0.00063 -0.00026 -0.00015 -0.00001 -0.00012 0.00003 0.00007 0.00002 -0.00001 0.00005 0.00000 -0.00014 -0.00001 -0.00002 -0.00008 0.00001 -0.00001 0.00001 0.00000 -0.00005 -0.00001 -0.00001 -0.00004 0.00000 -0.00001 -0.00002 0.00000 0.00006 -0.00004 -0.00002 0.00004 -0.00001 -0.00003 0.00004 -0.00002 -0.00005 0.00003 0.00004 0.00001 0.00002 -0.00001 0.00000 -0.00004 0.00015 0.00002 0.00008 -0.00015 0.00010 0.00010 -0.00008 0.00001 0.00000 0.00003 -0.00007 -0.00003 -0.00053 0.00014 0.00040 -0.00002 -0.00002 -0.00008 0.00002 0.00004 0.00003 -0.00002 0.00001 -0.00013 0.00008 0.00004 -0.00002 -0.00008 0.00005 -0.00008 0.00012 0.00002 0.00000 -0.00002 0.00001 0.00002 -0.00003 0.00002 0.00002 -0.00019 0.00015 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0.00004 0.00021 0.00019 0.00022 0.00016 0.00015 0.00017 -0.00074 -0.00068 -0.00043 -0.00036 0.00040 0.00058 0.00006 0.00025 0.00029 0.00026 0.00022 0.00020 0.00020 0.00019 0.00002 0.00001 0.00005 0.00014 0.00008 0.00016 -0.00017 -0.00016 -0.00026 -0.00024 -0.00281 -0.00286 -0.00288 -0.00272 -0.00277 -0.00279 2.85393 2.64266 2.67148 1.87035 2.89704 2.59884 2.87367 2.92151 2.91719 2.91478 2.10053 2.92690 2.90793 2.88839 2.80383 2.09392 2.08973 2.91487 2.09926 2.09808 2.09312 2.09646 2.69878 2.69452 2.09276 2.09076 2.09062 2.66637 2.08903 2.08601 2.08780 2.08517 2.08493 2.08451 2.67002 2.66756 2.06727 2.67791 2.86990 2.07727 2.08431 2.09100 2.09107 2.03143 1.91335 2.09689 2.03621 2.14866 1.90466 1.93725 1.89005 1.95678 1.87874 1.89427 1.91856 1.88306 1.78485 1.93537 1.98905 1.94461 2.11451 2.07582 2.09090 1.98422 1.91153 1.91609 1.90901 1.90555 1.83118 1.97202 1.91156 1.91132 1.91189 1.91312 1.83922 1.92732 1.93270 1.89891 1.91810 1.91716 1.86864 2.06617 2.20416 2.01099 1.93220 1.94326 1.94276 1.87845 1.88168 1.88284 2.10095 2.03061 2.15038 1.92407 1.92975 1.92733 1.88597 1.89541 1.90038 1.90367 1.93159 1.94343 1.88956 1.89209 1.90231 2.06302 2.08736 2.13274 2.09513 2.06989 2.11811 2.06464 2.11403 2.10433 2.11006 2.08595 2.08715 1.94274 1.94197 1.94461 1.88061 1.88097 1.86963 0.78777 -1.32467 2.90650 -0.48971 2.70360 3.14089 0.01238 -0.57204 1.50866 -2.56353 2.62512 -1.57736 0.63364 3.12226 0.04796 -0.07862 3.13027 2.88440 -1.26232 0.74653 -0.19982 1.93664 -2.33769 0.81683 -1.32438 2.95695 2.98193 0.84071 -1.16114 -1.22358 2.91839 0.91654 -1.09529 3.05924 1.01006 3.03436 0.90571 -1.14347 0.95228 -1.17637 3.05764 -1.10869 0.98024 3.08183 1.02642 3.11534 -1.06625 3.09936 -1.09490 1.00669 -3.12335 1.07553 -1.02885 1.05792 -1.02639 -3.13077 -1.17741 3.02147 0.91709 0.96456 -1.11244 3.05193 3.03405 0.95705 -1.16176 -1.04296 -3.11996 1.04441 -0.24420 1.89839 -2.39012 2.82952 -1.31107 0.68361 0.31013 -2.90042 -2.76510 0.30753 0.78409 2.92131 -1.31032 -1.35219 0.78504 2.83658 2.92095 -1.22500 0.82655 -0.08160 3.00459 3.12142 -0.07557 0.13982 -3.01521 -3.06883 0.05933 3.12859 -0.02463 0.04033 -3.11289 3.11917 -0.01575 -0.00880 3.13946 0.01494 3.13604 -3.11469 0.00640 -0.03014 3.10478 3.13183 -0.01643 0.01685 2.11472 -2.08326 3.13748 -1.04784 1.03737 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000139 0.000016 0.006329 0.000956 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.651782e-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 R41 R42 R43 1 1 2 2 3 3 3 4 4 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 11 12 13 13 13 14 14 14 15 16 16 17 17 18 19 19 19 5 12 15 41 5 6 8 7 9 11 20 13 14 7 10 21 22 9 23 24 25 26 12 15 27 28 29 16 30 31 32 33 34 35 18 17 36 18 19 37 38 39 40 1.5099 1.3986 1.4138 0.9897 1.5331 1.3752 1.5206 1.546 1.5437 1.5424 1.1116 1.5489 1.5388 1.5285 1.4838 1.108 1.1058 1.5425 1.1109 1.1103 1.1076 1.1094 1.4282 1.4259 1.1074 1.1064 1.1063 1.411 1.1055 1.1039 1.1048 1.1034 1.1033 1.1031 1.4129 1.4116 1.0939 1.4171 1.5187 1.0992 1.103 1.1065 1.1066 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 5 15 5 5 6 7 7 7 9 9 11 1 1 1 3 3 13 3 3 7 4 4 4 6 6 21 3 3 3 9 9 23 4 4 4 8 8 25 6 6 12 4 4 4 27 27 28 1 1 10 5 5 5 30 30 31 5 5 5 33 33 34 2 2 10 12 12 17 16 16 18 15 15 17 17 17 17 38 38 39 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 12 41 6 8 8 9 11 20 11 20 20 3 13 14 13 14 14 7 10 10 6 21 22 21 22 22 9 23 24 23 24 24 8 25 26 25 26 26 12 15 15 27 28 29 28 29 29 10 16 16 30 31 32 31 32 32 33 34 35 34 35 35 10 18 18 17 36 36 18 19 19 17 37 37 38 39 40 39 40 40 116.3834 109.6261 120.1379 116.6751 123.1038 109.123 111.0006 108.291 112.1155 107.6422 108.5375 109.9267 107.9217 102.2566 110.8659 113.9658 111.4188 121.1566 118.9347 119.7974 113.6859 109.5239 109.7833 109.3861 109.1753 104.9166 112.99 109.5288 109.5078 109.5481 109.6067 105.3785 110.4278 110.7369 108.7988 109.898 109.847 107.0639 118.382 126.2997 115.2125 110.7088 111.3419 111.3118 107.6252 107.812 107.8781 120.3668 116.3447 123.2175 110.2351 110.5638 110.4446 108.0491 108.6028 108.8808 109.0797 110.6608 111.3599 108.2624 108.4055 108.9931 118.2036 119.5905 122.2013 120.0382 118.5998 121.3586 118.2947 121.1248 120.5698 120.8982 119.5175 119.5831 111.3105 111.2709 111.4204 107.751 107.7674 107.1187 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 12 12 12 5 5 41 41 6 6 6 8 8 8 5 5 8 8 5 5 5 6 6 6 9 9 9 11 11 11 20 20 20 7 7 7 11 11 11 20 20 20 7 7 7 9 9 9 20 20 20 1 1 1 3 3 3 14 14 14 1 1 1 3 3 3 13 13 13 3 3 3 10 10 10 3 3 7 7 3 3 3 23 23 23 24 24 24 6 6 15 15 6 6 12 12 1 1 10 10 2 2 10 10 12 12 36 36 16 16 19 19 16 16 16 18 18 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 5 5 5 12 12 15 15 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 7 7 7 7 7 7 10 10 10 10 9 9 9 9 9 9 9 9 9 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 18 18 18 18 19 19 19 19 19 3 13 14 10 16 10 18 1 13 14 1 13 14 7 10 7 10 9 23 24 9 23 24 6 21 22 6 21 22 6 21 22 8 25 26 8 25 26 8 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 4 21 22 4 21 22 12 15 12 15 4 25 26 4 25 26 4 25 26 1 16 1 16 2 18 2 18 17 36 17 36 17 37 17 37 18 19 18 19 15 37 15 37 38 39 40 38 39 45.1782 -75.8479 166.5702 -28.1194 154.8468 179.9101 0.6694 -32.7808 86.4594 -146.8763 150.432 -90.3278 36.3365 178.8891 2.7323 -4.5382 179.3049 165.2585 -72.3207 42.7775 -11.4245 110.9963 -133.9055 46.8001 -75.8921 169.4129 170.8501 48.1579 -66.5372 -70.101 167.2068 52.5117 -62.7638 175.2742 57.8661 173.8462 51.8842 -65.5239 54.5483 -67.4137 175.1782 -63.524 56.1621 176.5743 58.8043 178.4905 -61.0973 177.5753 -62.7386 57.6737 -178.9999 61.5953 -58.9826 60.5614 -58.8434 -179.4213 -67.498 173.0972 52.5194 55.2963 -63.7034 174.9006 173.8667 54.867 -66.5291 -59.7578 -178.7575 59.8465 -13.9726 108.7953 -136.9194 162.1515 -75.0806 39.2048 17.7631 -166.1684 -158.4471 17.6214 44.9234 167.3784 -75.078 -77.4867 44.9684 162.5119 167.3491 -70.1959 47.3477 -4.6332 172.1894 178.8684 -4.309 7.9883 -172.7919 -175.8347 3.3851 179.2386 -1.4262 2.2978 -178.367 178.7041 -0.9133 -0.5052 179.8774 0.8533 179.6737 -178.4632 0.3573 -1.7173 177.8999 179.4554 -0.9274 1.1269 121.3286 -119.1971 179.9206 -59.8777 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 236.1806999999999 AuxInfo=1/0/N:11,19,13,14,9,8,7,18,16,4,17,6,3,15,12,10,5,2,1/E:(3,4)/CRV:8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:41OOC3CCC3CCCC3CC3CCC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s3;s3;s4s6;s3;s4s8;s6;s4;s1s10;s5;s5;s2s10;s12;s16;s15s17;s17;s4;s7;s7;s8;s8;s9;s9;s11;s11;s11;s13;s13;s13;s14;s14;s14;s16;s18;s19;s19;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.796929 0.000000 2.502085 4.244240 0.000000 5.188129 4.097538 2.881978 0.000000 1.495831 5.128877 1.507479 4.382164 0.000000 2.844810 2.905995 1.351447 2.549495 2.507247 0.000000 4.337650 2.613639 2.505213 1.540646 3.906860 1.501923 0.000000 3.846870 5.282507 1.504251 2.516772 2.538543 2.506356 2.974368 0.000000 5.025724 5.054958 2.524884 1.539395 3.867044 2.861844 2.520037 1.534248 0.000000 2.427971 2.375619 2.436351 3.884670 2.887448 1.464744 2.536946 3.846060 4.314877 0.000000 6.636512 4.608442 4.352050 1.532026 5.857548 3.871531 2.527404 3.881840 2.532606 5.062976 0.000000 1.351801 3.639479 2.816189 4.998021 2.472804 2.475038 3.824758 4.315064 5.170823 1.416843 6.312313 0.000000 2.377172 5.790893 2.516146 5.210459 1.528754 3.429953 4.731943 3.235887 4.398137 3.712548 6.548533 3.255305 0.000000 2.322068 6.356375 2.544347 5.096767 1.527188 3.662163 4.931041 3.007361 4.522406 4.105926 6.613740 3.529098 2.550345 0.000000 3.655745 1.375351 3.760156 4.527233 4.284638 2.566147 3.006876 5.067869 5.245744 1.410076 5.398945 2.386823 4.975055 5.493937 0.000000 2.320762 4.163521 4.224005 6.292842 3.713935 3.794083 5.011313 5.720507 6.560300 2.484224 7.534706 1.409071 4.291906 4.587186 2.788204 0.000000 3.605441 3.679033 5.086779 6.672023 4.878330 4.322853 5.236298 6.577697 7.173333 2.861876 7.723820 2.417290 5.426903 5.857191 2.422015 1.393984 0.000000 4.132038 2.399085 4.906134 5.912667 5.114651 3.846766 4.400576 6.308434 6.610685 2.472345 6.767419 2.783783 5.715724 6.246138 1.399436 2.425841 1.407655 0.000000 4.829091 4.903852 6.545417 8.142878 6.204387 5.815674 6.693706 8.043118 8.666361 4.354999 9.153753 3.795073 6.657275 7.075562 3.786570 2.509105 1.493290 2.504834 0.000000 5.263666 4.569720 3.121590 1.118478 4.515140 2.918741 2.168840 2.714659 2.169845 4.177936 2.164887 5.159906 5.584825 4.933127 4.876893 6.426796 6.863087 6.194801 8.306103 0.000000 4.852835 2.358303 3.146573 2.194882 4.458584 2.129489 1.112757 3.614155 2.938810 2.868701 2.664686 4.215516 4.981172 5.670310 3.031438 5.300841 5.365460 4.390162 6.778876 3.087725 0.000000 4.746977 2.216711 3.302280 2.177931 4.588883 2.150901 1.111754 3.878450 3.471842 2.714084 2.858848 4.035425 5.572051 5.508048 2.797836 5.037156 5.053338 4.092627 6.434579 2.415964 1.761036 0.000000 4.155868 5.864392 2.138687 2.862645 2.933302 3.106136 3.524169 1.110777 2.176507 4.376205 4.225756 4.732626 3.898961 2.859121 5.611230 6.097611 7.007435 6.807725 8.443368 2.608603 4.361901 4.219350 0.000000 4.132336 6.100967 2.156290 3.473533 2.661976 3.327248 3.917994 1.108293 2.169176 4.538819 4.692043 4.809102 2.877647 3.025722 5.808564 6.179075 7.140816 6.987362 8.571681 3.762507 4.379017 4.895290 1.773646 0.000000 5.950636 6.063573 3.470559 2.186747 4.696929 3.925734 3.487188 2.177343 1.104164 5.388049 2.743070 6.201059 5.188311 5.105753 6.316037 7.600106 8.246570 7.686559 9.739402 2.542648 3.897660 4.328124 2.450786 2.549276 0.000000 5.259995 5.008335 2.883783 2.180625 4.124473 3.103858 2.760889 2.176659 1.106359 4.435244 2.802565 5.327093 4.302292 5.024515 5.265300 6.675687 7.223690 6.612789 8.699329 3.092956 2.752236 3.820513 3.085164 2.445661 1.768046 0.000000 6.904396 4.616551 4.644799 2.189927 6.113916 4.129426 2.821793 4.232640 2.794308 5.248043 1.095496 6.529319 6.572942 7.041646 5.493186 7.725442 7.856049 6.846771 9.270664 3.095261 2.515403 3.311862 4.801219 4.883291 3.070238 2.614757 0.000000 7.021184 4.359481 4.940129 2.183026 6.436188 4.225313 2.761327 4.692524 3.493540 5.211946 1.095463 6.530031 7.245023 7.198158 5.306813 7.638774 7.662551 6.600444 9.027894 2.523607 2.900411 2.654230 4.947318 5.600516 3.766888 3.799299 1.764934 0.000000 7.353191 5.686596 4.964876 2.183143 6.438504 4.709510 3.489317 4.193657 2.804012 5.993919 1.095035 7.168760 7.127051 7.016327 6.430709 8.439285 8.711054 7.804560 10.154180 2.497705 3.716593 3.825467 4.367527 4.910713 2.562423 3.193129 1.765554 1.765684 0.000000 3.356617 6.494603 2.870640 5.268923 2.184892 3.971042 5.086085 3.055756 4.179873 4.551116 6.536262 4.266311 1.093975 2.833424 5.829795 5.368849 6.485837 6.685820 7.741129 5.668468 5.321164 6.032978 3.723285 2.348593 4.791056 4.039295 6.528468 7.355935 6.976690 0.000000 2.718204 5.215865 2.710689 5.121207 2.177652 3.255462 4.449328 3.562702 4.412127 3.400484 6.327041 3.157819 1.097688 3.501347 4.481174 4.134317 5.069958 5.216339 6.305292 5.678214 4.464784 5.309563 4.422794 3.313454 5.304814 4.089441 6.197817 6.989898 7.010935 1.768410 0.000000 2.514296 6.488109 3.463234 6.252346 2.177708 4.308997 5.695240 4.244234 5.477359 4.315731 7.616789 3.524147 1.096932 2.820260 5.514934 4.266364 5.493664 6.029898 6.553279 6.563312 5.947844 6.456191 4.779735 3.846977 6.243654 5.396937 7.651002 8.278397 8.205134 1.774581 1.766042 0.000000 2.400582 6.958851 3.471752 6.136284 2.172210 4.466257 5.834043 4.082149 5.592984 4.613175 7.659964 3.719983 2.867594 1.099120 5.939758 4.495764 5.854578 6.478537 6.909864 5.967634 6.532019 6.347031 3.950501 4.011098 6.193760 6.031444 8.065951 8.206628 8.098042 3.276734 3.851484 2.700997 0.000000 2.695730 6.242160 2.717328 4.857168 2.178042 3.642468 4.766702 3.122997 4.540324 4.118986 6.373303 3.676525 3.500889 1.097342 5.440413 4.715647 5.894168 6.210886 7.114853 4.468987 5.660396 5.170329 2.660998 3.449472 5.073608 5.236298 6.953427 6.848697 6.738757 3.812278 4.335401 3.843551 1.763141 0.000000 3.303541 7.081302 2.956495 5.250103 2.185550 4.243996 5.360946 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7.093142 5.641591 7.857063 8.027749 7.014135 9.471861 3.097980 2.528079 3.275175 4.840644 4.910028 3.069783 2.642083 0.000000 6.919020 4.673735 4.963709 2.201188 6.470982 4.258552 2.781036 4.729283 3.526421 5.272682 1.106389 6.516601 7.305518 7.262425 5.451702 7.611434 7.710311 6.718315 9.087172 2.541769 2.956639 2.631718 5.016139 5.639516 3.798972 3.833221 1.786765 0.000000 7.266949 5.957859 4.994801 2.200749 6.495196 4.759572 3.515365 4.222754 2.839311 6.070990 1.106309 7.183374 7.297938 7.020281 6.576925 8.443653 8.787364 7.932644 10.244210 2.508292 3.746762 3.829143 4.387537 4.963651 2.587940 3.253254 1.788829 1.788726 0.000000 3.443843 5.966490 2.793697 5.243179 2.192201 3.736055 4.893571 3.174136 4.267579 4.208537 6.552690 4.095338 1.105485 2.864771 5.366379 5.191153 6.188979 6.238974 7.480563 5.640552 5.043142 5.820750 3.892964 2.565980 4.983007 4.082619 6.528343 7.318486 7.075963 0.000000 2.735991 4.666268 2.784296 5.267795 2.195191 3.103174 4.410319 3.853846 4.758473 2.976932 6.561695 2.836755 1.103879 3.507586 3.914267 3.751981 4.570370 4.611371 5.833153 5.709800 4.463210 5.144115 4.652032 3.714290 5.717177 4.525038 6.509287 7.114567 7.314091 1.787970 0.000000 2.712974 6.258084 3.499225 6.322080 2.194359 4.278340 5.712293 4.354593 5.628834 4.189139 7.747780 3.497052 1.104795 2.748267 5.305079 4.225256 5.369941 5.809005 6.452790 6.539901 5.984340 6.428021 4.844161 3.998180 6.420973 5.600713 7.837326 8.358959 8.354896 1.794964 1.796781 0.000000 2.537938 7.179990 3.509552 6.189959 2.166937 4.601442 5.969835 4.046122 5.577257 4.789900 7.719862 3.922276 2.780104 1.103434 6.145310 4.735272 6.116656 6.701329 7.200487 5.983466 6.638019 6.552876 3.910931 3.904046 6.139169 6.015055 8.135463 8.293688 8.114133 3.234579 3.755795 2.520604 0.000000 2.636205 6.688391 2.805459 4.959041 2.187088 3.886392 5.001006 3.094905 4.541430 4.410353 6.464384 3.876319 3.512869 1.103315 5.808811 4.924207 6.205139 6.564745 7.434042 4.525601 5.864017 5.493371 2.596879 3.353053 5.004809 5.251106 7.059042 6.981458 6.758368 3.864854 4.353786 3.770684 1.788262 0.000000 3.371133 7.130544 2.905537 5.205139 2.195717 4.255729 5.355113 2.765921 4.278780 4.973016 6.650596 4.593245 2.815582 1.103056 6.387179 5.740580 7.004626 7.262223 8.285598 5.081785 5.981668 6.129737 2.601028 2.381638 4.653044 4.735131 7.026722 7.390629 6.892184 2.687430 3.852122 3.076656 1.789667 1.796163 0.000000 2.572127 5.318435 4.854234 7.102388 4.003883 4.656874 5.983557 6.310445 7.334801 3.467869 8.454014 2.159905 4.376942 4.766299 3.905344 1.093935 2.190127 3.434563 2.790039 7.009064 6.465011 5.973273 6.552501 6.699368 8.307350 7.578499 8.790290 8.538679 9.275371 5.480335 4.191328 4.213257 4.505625 4.940103 5.799509 0.000000 5.285942 2.666671 5.921957 6.675518 6.147200 4.766461 5.152701 7.296917 7.469686 3.470843 7.393348 3.888729 6.355793 7.513773 2.176029 3.427042 2.180462 1.099235 2.754725 6.957345 5.079216 4.712068 7.891767 7.934739 8.542039 7.396091 7.434405 7.100800 8.460593 7.192060 5.529629 6.808117 7.796795 7.645675 8.330765 4.351917 0.000000 4.906904 5.889003 6.916620 8.758279 6.292092 6.365908 7.431073 8.425881 9.232147 4.933673 9.915199 4.062917 6.493829 7.184167 4.638564 2.655469 2.177261 3.467395 1.102975 8.727740 7.737784 7.171164 8.747768 8.886138 10.265493 9.375927 10.176789 9.794742 10.847141 7.580903 6.029662 6.340213 6.929163 7.318718 8.205748 2.433520 3.824730 0.000000 5.625748 5.207464 7.206043 8.495271 6.949142 6.357337 7.102645 8.689111 9.236469 4.920557 9.448402 4.497371 7.307930 7.983769 4.208605 3.292510 2.179451 2.874542 1.106510 8.475806 7.353527 6.613890 9.034987 9.311314 10.275239 9.380811 9.709859 9.143983 10.424477 8.345963 6.725149 7.398255 7.947135 7.991413 8.994365 3.571316 2.819537 1.784686 0.000000 5.616580 5.202239 7.187957 8.760679 6.791515 6.415036 7.291879 8.699211 9.282908 4.935354 9.749119 4.487997 6.763686 7.951254 4.214716 3.282028 2.181371 2.875037 1.106571 8.928814 7.349665 7.025031 9.210390 9.146737 10.369984 9.243023 9.839258 9.590700 10.769235 7.767783 6.038888 6.762616 7.838335 8.201470 8.880886 3.549181 2.808417 1.784921 1.780363 0.000000 5.662362 0.989748 5.288771 5.203652 6.031228 3.955601 3.728809 6.368803 6.106996 3.263098 5.594512 4.388223 6.268201 7.471935 1.979472 4.645289 3.874511 2.461842 4.891018 5.715645 3.339738 3.308477 7.083617 7.058511 7.123848 5.901679 5.469607 5.279502 6.695790 6.831893 5.427614 7.026753 8.036020 7.596164 8.076838 5.727024 2.251645 5.889776 4.984841 4.973086 0.000000 0.5476140 0.2940675 0.2059461 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= 229 229 229 229 229 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 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= 12561 NPrTT= 63300 LenC2= 11429 LenP2D= 36857. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 3.62D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 229 229 229 229 229 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -809.937679801775 -810.077037168005 -0.139357366230 -810.353700592104 -0.276663424099 -810.357458761416 -0.003758169312 -810.368035715342 -0.010576953926 -810.369235194089 -0.001199478746 -810.369260641390 -0.000025447302 -810.369266618723 -0.000005977333 -810.369579605851 -0.000312987127 -810.369579979247 -0.000000373397 -810.369580054238 -0.000000074991 -810.369580510863 -0.000000456625 -810.369580525459 -0.000000014596 -810.369580526798 -0.000000001339 -810.369580526964 -0.000000000166 -810.369580526958 0.000000000006 -810.369580527 16 8.070861038528e+02 -4.873977009770e+03 1.763163205559e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675788. IVT= 185708 IEndB= 185708 NGot= 402653184 MDV= 24466217 LenX= 24466217 LenY= 24411020 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.34290493e-02 4.45038201e-01 1.59163648e-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 40 41 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005411317 -0.015716028 -0.007350667 -0.006708380 0.030733354 0.005846915 -0.008117082 -0.010337293 -0.002230013 -0.001189672 -0.000001748 0.000683511 0.011843386 -0.007805657 -0.001530194 0.011003075 0.012360057 0.001253180 -0.010216256 0.009236562 -0.004114471 -0.007682500 -0.003574569 0.000480842 -0.001936229 -0.000821054 -0.002698688 0.005096605 -0.009234215 0.000601042 -0.000420822 0.000819391 -0.003939508 0.015595100 0.012783651 0.002408428 -0.002976100 -0.002431781 0.009162181 -0.007140044 -0.006483562 -0.004207058 0.005824070 -0.004714262 -0.001377909 -0.005978297 0.001310833 0.000143220 0.005582916 0.002588640 -0.000399855 -0.001874816 -0.009359796 -0.001292762 0.012566134 -0.000445282 -0.000549291 -0.000227723 -0.000437162 0.004438338 -0.002866437 -0.000099749 -0.003383732 -0.003168973 -0.003252236 0.003710985 -0.002133980 -0.000706232 0.000402741 0.000129948 -0.001253484 -0.000767283 -0.002360999 -0.000455306 -0.001330601 0.001982119 0.001375870 0.001387950 0.001328103 0.000229609 0.007565540 0.002922566 0.005815009 -0.003654175 -0.007309287 -0.000926818 -0.002182838 -0.006866353 -0.002468795 0.001879444 0.001266281 0.004473600 0.001652095 0.002375806 -0.004521283 -0.002490996 0.002632535 -0.001209971 0.003363767 -0.000330859 0.003175944 -0.003380245 -0.006892568 -0.002777669 0.001465168 0.002505668 -0.004476057 -0.000367333 0.004704227 0.009586151 0.000927994 -0.000244082 -0.003557373 -0.000386557 0.002033562 0.003045673 -0.002950545 0.002549999 0.002285750 0.003444549 0.000110674 -0.002752712 -0.000233170 0.030733354 0.005792972 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -810.381933229468 -810.382322801357 -0.000389571889 -810.382322478662 0.000000322695 -810.382324636084 -0.000002157422 -810.382659580684 -0.000334944600 -810.382660061426 -0.000000480743 -810.382660070343 -0.000000008917 -810.382660294486 -0.000000224143 -810.382660307342 -0.000000012856 -810.382660308007 -0.000000000665 -810.382660308234 -0.000000000228 -810.382660308257 -0.000000000022 -810.382660308260 -0.000000000004 -810.382660308 13 8.061947859577e+02 -4.843075021559e+03 1.748233843064e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675788. IVT= 185708 IEndB= 185708 NGot= 402653184 MDV= 24466217 LenX= 24466217 LenY= 24411020 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.788077 -18.773317 -9.963241 -9.962705 -9.951924 -9.913358 -9.905163 -9.902400 -9.895689 -9.894455 -9.893759 -9.890435 -9.889767 -9.886818 -9.883991 -9.881464 -9.880865 -9.878049 -9.874049 -0.965414 -0.952473 -0.772727 -0.762166 -0.722080 -0.709662 -0.672628 -0.663421 -0.651298 -0.620015 -0.614872 -0.603214 -0.563354 -0.554476 -0.528965 -0.527293 -0.489060 -0.477943 -0.455252 -0.438887 -0.431482 -0.410010 -0.402776 -0.393527 -0.384089 -0.381553 -0.370496 -0.366347 -0.359079 -0.351507 -0.350977 -0.345799 -0.342243 -0.341268 -0.333245 -0.329380 -0.315590 -0.314338 -0.312416 -0.308372 -0.302890 -0.296712 -0.294670 -0.285141 -0.268060 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6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 1.13237 0.85929 0.94490 0.92779 1.06645 1.12114 1.23159 0.27104 0.31338 0.41849 1.13231 0.85943 0.94691 0.90800 1.16704 1.00889 1.27733 0.40339 0.24734 0.50277 1.17436 0.81378 0.74070 0.46817 0.88711 0.89933 0.79135 -0.03999 -0.15196 0.21174 1.17432 0.81413 0.72126 0.55372 0.85780 0.86091 0.89487 0.01950 0.00252 0.13052 1.17454 0.81374 0.74280 0.55390 0.71873 0.90410 0.86059 0.03120 0.02918 0.02835 1.17436 0.81375 0.74505 0.45036 0.88551 0.91856 0.78037 -0.11042 -0.07151 0.21931 1.17425 0.81409 0.72235 0.65859 0.87274 0.88328 0.92197 0.07066 0.15157 0.21518 1.17425 0.81414 0.72069 0.66142 0.86629 0.89653 0.91450 0.10997 0.15860 0.21868 1.17429 0.81418 0.72097 0.64890 0.89600 0.85974 0.90167 0.19153 0.06244 0.18773 1.17422 0.81383 0.73765 0.48878 0.90896 0.88533 0.85148 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0.28018 0.51276 0.23058 0.51359 0.27475 0.51148 0.25895 0.50794 0.26403 0.50807 0.26475 0.48447 0.16051 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 C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.286435 -0.453409 0.205412 -0.029571 0.142854 0.194670 -0.484661 -0.535074 -0.457457 0.032395 -0.755422 0.214661 -0.717777 -0.733908 0.191158 -0.647827 0.538334 -0.610722 -0.820743 0.210138 0.221998 0.226505 0.220291 0.215491 0.203030 0.204484 0.209081 0.215034 0.215024 0.213688 0.244486 0.228711 0.234762 0.234525 0.208147 0.256660 0.211662 0.229569 0.228031 0.227180 0.355024 0.00000 9.37810109e-02 3.79948713e-01 3.45365525e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2384 0.9657 0.8778 1.3267 -102.2535 -104.9253 -116.7336 9.1515 1.9205 0.4545 5.7173 3.0455 -8.7628 9.1515 1.9205 0.4545 63.6695 26.9384 -7.6732 29.3406 9.2166 -4.6162 2.7937 3.6025 10.7883 8.1389 -4481.3044 -2205.3202 -409.2431 75.3246 -18.5591 128.3067 18.8997 -15.5306 -9.4101 -1121.8732 -852.3147 -452.6932 18.5815 17.3084 14.5260 0 -810.3826603 4.081E-9 3.203E-5 4.250677,2.2642614,-6.5149384,6.8039339,1.4278534,0.3378782 C01 [X(C17H22O2)] 0.093781 0.3799487 0.3453655 @ 0.000194240 0.000075315 0.000017060 -0.000015826 -0.000030147 0.000008443 0.000031140 -0.000006230 -0.000003188 0.000010248 -0.000026986 0.000001597 -0.000196820 -0.000005518 0.000074036 0.000044796 0.000042179 0.000008088 0.000004091 0.000010188 -0.000011671 -0.000025253 -0.000032614 0.000006227 -0.000013787 0.000008419 -0.000002835 0.000030449 -0.000030433 -0.000010552 -0.000003887 0.000027537 -0.000003969 -0.000076591 -0.000070157 -0.000033647 0.000013368 0.000022130 0.000013338 -0.000011268 0.000001144 -0.000036743 -0.000013543 0.000036564 0.000017903 0.000000980 0.000049395 -0.000024318 0.000001883 -0.000018412 0.000003419 -0.000014620 -0.000022811 0.000017611 0.000030933 -0.000005159 0.000007798 -0.000002974 0.000005573 -0.000002277 0.000003325 -0.000009203 0.000007169 0.000005387 0.000003703 0.000000848 0.000001030 0.000007229 -0.000007204 0.000007417 0.000004166 -0.000015728 0.000005058 0.000002254 -0.000003607 0.000004822 -0.000000132 -0.000002175 0.000002614 -0.000003012 0.000000385 0.000003258 -0.000005562 0.000001242 0.000003388 0.000000478 0.000000605 0.000009470 -0.000012792 -0.000010114 -0.000001293 -0.000005408 -0.000010289 0.000000090 -0.000013327 -0.000022831 0.000005432 0.000011169 0.000006568 -0.000003337 -0.000006498 0.000006634 -0.000010156 0.000011967 0.000015588 0.000000510 -0.000012653 -0.000004122 0.000000163 0.000005099 0.000009465 -0.000006315 -0.000007507 0.000017070 -0.000009450 -0.000015238 -0.000013947 -0.000015158 0.000014775 -0.000009112 0.000006190 0.000000515 -0.000012768 236.1806999999999 AuxInfo=1/0/N:11,19,13,14,9,8,7,18,16,4,17,6,3,15,12,10,5,2,1/E:(3,4)/CRV:8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:41OOC3CCC3CCCC3CC3CCC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s3;s3;s4s6;s3;s4s8;s6;s4;s1s10;s5;s5;s2s10;s12;s16;s15s17;s17;s4;s7;s7;s8;s8;s9;s9;s11;s11;s11;s13;s13;s13;s14;s14;s14;s16;s18;s19;s19;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000293175 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C17H22O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 236.1806999999999 0 1 AuxInfo=1/0/N:11,19,13,14,9,8,7,18,16,4,17,6,3,15,12,10,5,2,1/E:(3,4)/CRV:8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:41OOC3CCC3CCCC3CC3CCC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s3;s3;s4s6;s3;s4s8;s6;s4;s1s10;s5;s5;s2s10;s12;s16;s15s17;s17;s4;s7;s7;s8;s8;s9;s9;s11;s11;s11;s13;s13;s13;s14;s14;s14;s16;s18;s19;s19;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10453.inp" -scrdir="/scratch/" chk=000293175-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000293175 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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| 0.000231 0.000041 0.172482 0.027045 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.668699e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1478.2637301988 234 544 234 70 70 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 0 236.1806999999999 AuxInfo=1/0/N:11,19,13,14,9,8,7,18,16,4,17,6,3,15,12,10,5,2,1/E:(3,4)/CRV:8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:41OOC3CCC3CCCC3CC3CCC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s3;s3;s4s6;s3;s4s8;s6;s4;s1s10;s5;s5;s2s10;s12;s16;s15s17;s17;s4;s7;s7;s8;s8;s9;s9;s11;s11;s11;s13;s13;s13;s14;s14;s14;s16;s18;s19;s19;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.883889 0.000000 2.491608 4.314065 0.000000 5.098313 4.315368 2.888130 0.000000 1.509903 5.131052 1.533111 4.410766 0.000000 2.844009 2.977717 1.375231 2.573881 2.521677 0.000000 4.330531 2.802689 2.530335 1.545982 3.944041 1.528481 0.000000 3.830344 5.379532 1.520645 2.534650 2.599229 2.547139 2.998486 0.000000 5.032808 5.160397 2.554175 1.543713 3.944511 2.897855 2.517294 1.542476 0.000000 2.452573 2.436653 2.463183 3.932762 2.863658 1.483764 2.606110 3.894137 4.375861 0.000000 6.590176 4.862969 4.390306 1.542410 5.922120 3.920669 2.545235 3.915186 2.560251 5.146100 0.000000 1.398574 3.706203 2.853858 4.995288 2.472368 2.501147 3.870066 4.364374 5.236527 1.428153 6.348817 0.000000 2.473519 5.436720 2.537956 5.277774 1.548923 3.316461 4.685075 3.409184 4.585945 3.457169 6.673580 3.104935 0.000000 2.373661 6.560841 2.575839 5.135680 1.538819 3.782559 5.043797 2.969111 4.502224 4.254252 6.656179 3.679423 2.551070 0.000000 3.708747 1.413766 3.796663 4.633062 4.256580 2.596088 3.115576 5.129359 5.321177 1.425879 5.542443 2.409907 4.629966 5.668819 0.000000 2.387092 4.225350 4.263556 6.285691 3.713657 3.820713 5.058717 5.771206 6.628072 2.497635 7.565804 1.410954 4.121670 4.753624 2.812162 0.000000 3.691218 3.746634 5.151666 6.726906 4.883632 4.376563 5.328941 6.659372 7.273277 2.900489 7.817419 2.444909 5.174008 6.058781 2.461863 1.411641 0.000000 4.186968 2.442921 4.944331 6.000083 5.081054 3.878506 4.501110 6.370730 6.693477 2.485296 6.899244 2.789818 5.361497 6.425305 1.412925 2.428418 1.417068 0.000000 4.938603 4.992369 6.633986 8.215471 6.232658 5.893931 6.809237 8.147389 8.791070 4.419062 9.265266 3.845134 6.433098 7.299088 3.853253 2.552536 1.518683 2.550199 0.000000 4.996891 4.841693 3.051934 1.111554 4.450307 2.891687 2.168929 2.699377 2.158401 4.156766 2.169040 5.025303 5.578517 4.933838 4.958280 6.279466 6.812274 6.228689 8.263738 0.000000 4.969020 2.485887 3.173441 2.182387 4.514820 2.165264 1.108049 3.591309 2.888167 2.998884 2.693334 4.370460 4.928030 5.748297 3.182429 5.478786 5.576968 4.574614 7.024301 3.079777 0.000000 4.672858 2.517269 3.323907 2.184088 4.608313 2.160905 1.105845 3.923015 3.475522 2.752532 2.842360 4.015066 5.470002 5.681330 2.915183 5.010041 5.086605 4.174548 6.485908 2.451291 1.755418 0.000000 4.040853 6.101484 2.162356 2.923948 2.959632 3.205229 3.621471 1.110881 2.181733 4.472000 4.273065 4.761043 4.048674 2.816902 5.758498 6.122638 7.103057 6.932048 8.552218 2.658353 4.401890 4.363033 0.000000 4.191390 6.079276 2.161638 3.487208 2.742628 3.328261 3.904093 1.110281 2.182043 4.546507 4.730398 4.872746 3.125480 2.929887 5.797425 6.248848 7.207468 6.994302 8.667385 3.762810 4.300092 4.903295 1.766623 0.000000 5.923758 6.196486 3.493839 2.195624 4.770666 3.964364 3.491076 2.183818 1.107637 5.447754 2.760572 6.249460 5.428321 5.051574 6.401166 7.648002 8.335915 7.772532 9.850714 2.552995 3.849747 4.342263 2.426367 2.587258 0.000000 5.385011 4.995090 2.934559 2.171998 4.242975 3.126481 2.720573 2.184482 1.109403 4.499692 2.839204 5.459121 4.521555 5.006143 5.302844 6.818733 7.365640 6.688493 8.876195 3.074275 2.652445 3.773858 3.084883 2.440437 1.782918 0.000000 6.974088 4.792380 4.713690 2.193974 6.225886 4.195829 2.830824 4.266756 2.812450 5.368211 1.107446 6.652467 6.736402 7.093142 5.641590 7.857064 8.027749 7.014135 9.471862 3.097980 2.528079 3.275175 4.840644 4.910027 3.069783 2.642083 0.000000 6.919019 4.673735 4.963709 2.201188 6.470982 4.258552 2.781036 4.729283 3.526420 5.272682 1.106388 6.516601 7.305518 7.262425 5.451701 7.611434 7.710311 6.718315 9.087172 2.541770 2.956639 2.631718 5.016139 5.639516 3.798972 3.833221 1.786764 0.000000 7.266948 5.957859 4.994801 2.200749 6.495196 4.759573 3.515366 4.222754 2.839311 6.070990 1.106310 7.183374 7.297938 7.020280 6.576925 8.443653 8.787364 7.932644 10.244211 2.508292 3.746762 3.829143 4.387537 4.963651 2.587940 3.253253 1.788829 1.788726 0.000000 3.443843 5.966490 2.793697 5.243180 2.192201 3.736055 4.893570 3.174136 4.267579 4.208538 6.552690 4.095337 1.105485 2.864771 5.366379 5.191153 6.188978 6.238974 7.480563 5.640552 5.043142 5.820750 3.892964 2.565980 4.983006 4.082620 6.528343 7.318486 7.075963 0.000000 2.735990 4.666268 2.784296 5.267795 2.195191 3.103174 4.410319 3.853846 4.758473 2.976932 6.561695 2.836755 1.103879 3.507585 3.914268 3.751981 4.570370 4.611371 5.833154 5.709799 4.463210 5.144116 4.652031 3.714289 5.717176 4.525039 6.509287 7.114567 7.314091 1.787969 0.000000 2.712974 6.258083 3.499224 6.322080 2.194359 4.278340 5.712292 4.354592 5.628834 4.189139 7.747779 3.497052 1.104794 2.748267 5.305079 4.225256 5.369940 5.809005 6.452790 6.539900 5.984339 6.428021 4.844160 3.998179 6.420973 5.600714 7.837325 8.358958 8.354896 1.794963 1.796780 0.000000 2.537938 7.179990 3.509551 6.189959 2.166936 4.601442 5.969834 4.046121 5.577256 4.789900 7.719861 3.922275 2.780103 1.103433 6.145310 4.735273 6.116655 6.701329 7.200487 5.983465 6.638018 6.552875 3.910930 3.904045 6.139168 6.015055 8.135462 8.293687 8.114132 3.234579 3.755795 2.520605 0.000000 2.636205 6.688391 2.805459 4.959042 2.187087 3.886392 5.001005 3.094905 4.541430 4.410353 6.464383 3.876318 3.512869 1.103315 5.808811 4.924206 6.205138 6.564744 7.434042 4.525600 5.864017 5.493370 2.596880 3.353053 5.004809 5.251107 7.059042 6.981458 6.758368 3.864854 4.353786 3.770684 1.788261 0.000000 3.371133 7.130544 2.905537 5.205139 2.195716 4.255729 5.355113 2.765920 4.278779 4.973016 6.650596 4.593245 2.815583 1.103057 6.387179 5.740581 7.004625 7.262224 8.285599 5.081785 5.981668 6.129737 2.601028 2.381638 4.653043 4.735131 7.026722 7.390628 6.892183 2.687431 3.852122 3.076657 1.789666 1.796164 0.000000 2.572128 5.318434 4.854233 7.102389 4.003884 4.656873 5.983557 6.310445 7.334801 3.467869 8.454013 2.159904 4.376942 4.766299 3.905344 1.093935 2.190126 3.434563 2.790038 7.009063 6.465010 5.973273 6.552500 6.699368 8.307350 7.578500 8.790290 8.538679 9.275371 5.480335 4.191328 4.213258 4.505625 4.940103 5.799509 0.000000 5.285942 2.666671 5.921956 6.675519 6.147201 4.766461 5.152701 7.296917 7.469686 3.470842 7.393348 3.888729 6.355793 7.513772 2.176029 3.427042 2.180462 1.099234 2.754726 6.957345 5.079216 4.712068 7.891767 7.934739 8.542039 7.396091 7.434405 7.100800 8.460593 7.192059 5.529630 6.808117 7.796795 7.645674 8.330765 4.351916 0.000000 4.906904 5.889003 6.916620 8.758280 6.292093 6.365908 7.431073 8.425882 9.232147 4.933673 9.915199 4.062917 6.493829 7.184168 4.638565 2.655469 2.177261 3.467395 1.102974 8.727740 7.737784 7.171165 8.747768 8.886137 10.265493 9.375927 10.176789 9.794742 10.847141 7.580903 6.029663 6.340214 6.929163 7.318718 8.205749 2.433520 3.824730 0.000000 5.625747 5.207464 7.206042 8.495271 6.949142 6.357336 7.102644 8.689111 9.236468 4.920557 9.448401 4.497370 7.307930 7.983769 4.208604 3.292509 2.179452 2.874541 1.106509 8.475805 7.353527 6.613889 9.034986 9.311313 10.275239 9.380810 9.709858 9.143982 10.424477 8.345963 6.725148 7.398254 7.947135 7.991413 8.994365 3.571316 2.819536 1.784686 0.000000 5.616580 5.202239 7.187956 8.760679 6.791516 6.415035 7.291879 8.699211 9.282908 4.935353 9.749119 4.487997 6.763686 7.951254 4.214716 3.282027 2.181371 2.875037 1.106571 8.928813 7.349665 7.025031 9.210389 9.146736 10.369983 9.243023 9.839257 9.590699 10.769235 7.767783 6.038888 6.762616 7.838335 8.201470 8.880886 3.549180 2.808416 1.784921 1.780363 0.000000 5.662362 0.989748 5.288770 5.203652 6.031229 3.955600 3.728809 6.368803 6.106996 3.263097 5.594511 4.388223 6.268201 7.471934 1.979472 4.645289 3.874511 2.461842 4.891019 5.715644 3.339738 3.308477 7.083617 7.058510 7.123848 5.901679 5.469607 5.279501 6.695790 6.831893 5.427615 7.026753 8.036020 7.596163 8.076838 5.727024 2.251646 5.889776 4.984841 4.973086 0.000000 C17H22O2 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 0 236.1806999999999 AuxInfo=1/0/N:11,19,13,14,9,8,7,18,16,4,17,6,3,15,12,10,5,2,1/E:(3,4)/CRV:8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:41OOC3CCC3CCCC3CC3CCC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s3;s3;s4s6;s3;s4s8;s6;s4;s1s10;s5;s5;s2s10;s12;s16;s15s17;s17;s4;s7;s7;s8;s8;s9;s9;s11;s11;s11;s13;s13;s13;s14;s14;s14;s16;s18;s19;s19;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5476140 0.2940675 0.2059461 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= 12561 NPrTT= 63300 LenC2= 11429 LenP2D= 36857. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 3.62D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 229 229 229 229 229 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -809.975426467043 -810.102091563850 -0.126665096807 -810.364136354918 -0.262044791068 -810.370096817778 -0.005960462860 -810.380790964283 -0.010694146505 -810.382337273610 -0.001546309327 -810.382377785933 -0.000040512322 -810.382386994645 -0.000009208713 -810.382646560994 -0.000259566349 -810.382646684909 -0.000000123915 -810.382647017201 -0.000000332292 -810.382647275968 -0.000000258767 -810.382647288562 -0.000000012594 -810.382647289429 -0.000000000867 -810.382647289615 -0.000000000186 -810.382647289639 -0.000000000025 -810.382647289657 -0.000000000018 -810.382647290 17 8.061948849394e+02 -4.843075189431e+03 1.748233927003e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676180. IVT= 186100 IEndB= 186100 NGot= 402653184 MDV= 24465825 LenX= 24465825 LenY= 24410628 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= 27495 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= 402652536 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384502054. 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= 27495 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= 1.15D-14 1.00D-09 XBig12= 4.59D+02 1.39D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.15D-14 1.00D-09 XBig12= 1.38D+02 2.14D+00. 123 vectors produced by pass 2 Test12= 1.15D-14 1.00D-09 XBig12= 5.02D-01 5.67D-02. 123 vectors produced by pass 3 Test12= 1.15D-14 1.00D-09 XBig12= 2.10D-04 9.15D-04. 64 vectors produced by pass 4 Test12= 1.15D-14 1.00D-09 XBig12= 1.77D-08 1.25D-05. 5 vectors produced by pass 5 Test12= 1.15D-14 1.00D-09 XBig12= 1.74D-12 8.21D-08. 2 vectors produced by pass 6 Test12= 1.15D-14 1.00D-09 XBig12= 1.22D-15 2.39D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 563 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 255.074 18.514 209.602 4.682 -6.587 121.890 425.255 55.396 404.678 14.809 -34.287 212.482 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3793.200S 2018-04-24T04:46:39.000+02:00 -18.78808 -18.77332 -9.96324 -9.96270 -9.95192 -9.91336 -9.90516 -9.90239 -9.89568 -9.89446 -9.89376 -9.89043 -9.88977 -9.88682 -9.88399 -9.88146 -9.88086 -9.87805 -9.87405 -0.96541 -0.95247 -0.77273 -0.76216 -0.72208 -0.70966 -0.67263 -0.66342 -0.65130 -0.62001 -0.61487 -0.60321 -0.56335 -0.55448 -0.52896 -0.52729 -0.48906 -0.47794 -0.45525 -0.43889 -0.43148 -0.41001 -0.40277 -0.39353 -0.38409 -0.38155 -0.37050 -0.36635 -0.35908 -0.35151 -0.35098 -0.34580 -0.34224 -0.34127 -0.33324 -0.32938 -0.31559 -0.31434 -0.31242 -0.30837 -0.30289 -0.29671 -0.29467 -0.28514 -0.26806 -0.25673 -0.25356 -0.23726 -0.22932 -0.18172 -0.16687 -0.04556 -0.01516 0.02068 0.03473 0.06786 0.08199 0.08809 0.09698 0.10374 0.11148 0.11402 0.12148 0.12777 0.13450 0.13923 0.14037 0.14693 0.15480 0.15749 0.15886 0.16192 0.16330 0.17123 0.17354 0.17828 0.18335 0.18426 0.18687 0.19177 0.19683 0.19790 0.20512 0.20984 0.21572 0.22059 0.22839 0.23614 0.24528 0.24870 0.25432 0.25674 0.26336 0.26500 0.27633 0.27743 0.28830 0.29046 0.29647 0.30778 0.30942 0.31729 0.32191 0.33031 0.33794 0.34505 0.34931 0.36367 0.36766 0.37689 0.38053 0.39098 0.39693 0.40040 0.40466 0.40758 0.41500 0.41960 0.42312 0.42824 0.44160 0.44432 0.45077 0.45736 0.46499 0.46923 0.47833 0.49998 0.51025 0.52290 0.53624 0.55055 0.56107 0.56919 0.57587 0.59089 0.60038 0.61020 0.62335 0.62650 0.64295 0.65963 0.66915 0.68596 0.70415 0.73833 0.75258 0.76807 0.79262 0.79758 0.83709 0.85103 0.87755 0.88766 0.89261 0.91728 0.93424 0.94254 0.94783 0.97186 0.99312 1.00355 1.00699 1.01789 1.02961 1.03523 1.06526 1.07009 1.08026 1.09002 1.09380 1.09773 1.11114 1.12890 1.14330 1.14705 1.15047 1.16304 1.18183 1.18645 1.20784 1.22630 1.23346 1.24091 1.27695 1.28630 1.30681 1.30919 1.32637 1.34853 1.38430 1.41569 1.49351 1.53045 1.73709 1.84998 22.33084 22.50836 22.56233 22.58106 22.60990 22.61469 22.62439 22.64856 22.65107 22.66741 22.68035 22.69734 22.71421 22.71747 22.73756 22.80338 22.84105 41.52834 41.60531 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 C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.286463 -0.453402 0.205256 -0.029593 0.143105 0.194750 -0.484708 -0.535076 -0.457473 0.032404 -0.755391 0.214633 -0.717879 -0.733956 0.191121 -0.647834 0.538364 -0.610688 -0.820743 0.210148 0.222001 0.226507 0.220304 0.215491 0.203025 0.204492 0.209077 0.215031 0.215021 0.213693 0.244494 0.228721 0.234756 0.234530 0.208151 0.256669 0.211662 0.229567 0.228027 0.227178 0.355028 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O C C C C C C C C C C C C C C C C C -0.286463 -0.098375 0.205256 0.180556 0.143105 0.194750 -0.036200 -0.099281 -0.049955 0.032404 -0.116262 0.214633 -0.030971 -0.056518 0.191121 -0.391165 0.538364 -0.399026 -0.135971 0.00000 -9.20596931e-02 -3.90404244e-01 3.33984405e-01 2.55073898e+02 1.85144696e+01 2.09602468e+02 4.68165548e+00 -6.58695440e+00 1.21889527e+02 -12.2116 -4.7725 -0.0004 0.0004 0.0007 3.6561 10.7684 40.7027 68.9643 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -9.9301 40.6522 68.9362 77.8466 115.5577 151.7792 181.9174 193.1516 205.0804 208.2030 221.8370 222.7915 237.2519 248.7523 278.6095 281.5143 296.2020 301.5168 331.5908 349.0769 359.0869 404.4811 424.4216 437.8970 462.9726 486.2224 501.4766 520.8453 562.2693 567.9767 589.0039 597.9658 612.7303 633.0591 669.3376 735.0361 797.8691 805.9588 808.6538 820.6029 860.4632 876.5578 896.0968 918.8522 929.1418 939.3005 963.4934 981.9518 987.8588 994.0778 1009.4053 1029.3848 1043.3258 1044.6475 1089.4017 1099.7278 1123.1812 1136.2182 1149.7374 1157.5887 1165.6133 1181.1572 1197.2786 1227.7056 1249.1613 1255.4778 1263.6105 1266.4325 1303.0627 1313.2082 1319.7982 1337.6527 1357.3602 1366.5527 1369.4736 1381.5161 1384.9012 1389.4579 1396.4689 1410.5135 1443.1213 1447.2747 1458.5872 1461.8936 1466.4876 1469.9669 1471.4561 1473.4398 1473.9623 1476.0187 1482.9412 1504.1456 1576.3395 1621.7466 1642.6892 2943.0406 2953.4425 2963.6851 2967.9161 2975.0162 2981.6979 2983.0012 2987.3965 2998.1376 3029.5891 3037.8604 3051.3561 3059.1945 3063.6196 3078.9570 3087.7066 3090.0559 3099.6093 3100.0140 3103.0285 3158.9860 3569.7453 1.0377 4.1305 3.6007 3.0060 2.6446 3.4750 2.9303 3.2865 1.2067 1.0452 3.2210 1.9909 2.3026 1.1451 3.6620 3.0859 2.9340 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