Gaussian 09 GINC-KIMIK2077 CBGUSER 000231514 EM64L-G09RevD.01 3-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 228.1586999999999 0 1 AuxInfo=1/0/N:18,7,16,11,9,5,13,8,15,14,10,4,12,17,6,2,3,1/CRV:3.3,7.3,9.3,11.3,13.3,14.3,15.3,17.1/rA:38OOO1CCC3CCCC3CC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s7;s6s9;s8;s1s6;s10;s11;s12;s13s15;s2s3s14;s1;s4;s5;s5;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s14;s15;s16;s18;s18;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26864.inp" -scrdir="/scratch/" chk=000231514.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 000231514 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 16 16 16 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 11 11 11 12 13 13 14 14 14 15 15 16 18 18 18 12 18 17 38 17 5 6 8 19 7 20 21 10 12 9 22 23 11 24 25 10 26 27 13 14 28 29 15 16 30 17 31 32 16 33 34 35 36 37 1.382 1.4475 1.3891 0.9918 1.2069 1.5411 1.5119 1.5471 1.1236 1.5317 1.1052 1.1071 1.3986 1.4203 1.5332 1.1085 1.1055 1.5332 1.1064 1.1098 1.5048 1.1092 1.1119 1.4123 1.5348 1.1112 1.1072 1.3956 1.39 1.0866 1.4948 1.1212 1.1104 1.4013 1.0832 1.0898 1.0928 1.1028 1.0931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 17 5 5 5 6 6 8 4 4 4 7 7 20 4 4 10 5 5 5 9 9 22 4 4 4 11 11 24 7 7 7 10 10 26 6 6 9 8 8 8 14 14 28 1 1 6 10 10 16 11 11 11 17 17 31 12 12 16 13 13 15 2 2 3 1 1 1 35 35 36 1 2 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 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 18 38 6 8 19 8 19 19 7 20 21 20 21 21 10 12 12 9 22 23 22 23 23 11 24 25 24 25 25 10 26 27 26 27 27 9 13 13 14 28 29 28 29 29 6 15 15 16 30 30 17 31 32 31 32 32 16 33 33 15 34 34 3 14 14 35 36 37 36 37 37 118.3033 112.3973 111.4445 111.6185 107.895 110.2088 107.1431 108.35 111.258 110.0394 109.3146 110.2624 109.7649 106.0642 123.1009 119.0598 117.8393 110.7925 109.7275 110.3708 109.7177 109.955 106.1714 112.5469 109.9901 109.6258 109.9446 109.3663 105.0976 113.4277 109.5215 109.6805 110.1041 108.1529 105.6539 121.7598 120.1509 118.064 112.131 109.4403 110.2499 109.7376 109.3372 105.745 112.9111 124.5789 122.51 120.5631 119.5874 119.8494 111.7881 110.0294 111.0037 109.6094 108.8895 105.3098 118.2084 121.7946 119.9969 120.7267 120.0197 119.2536 118.4286 109.7538 131.8027 109.9424 101.5689 110.7667 111.4991 111.9517 110.6589 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 12 12 12 38 38 6 6 6 8 8 8 19 19 19 5 5 8 8 19 19 5 5 5 6 6 6 19 19 19 4 4 4 20 20 20 21 21 21 4 4 12 12 4 4 10 10 5 5 5 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 7 7 26 26 27 27 6 6 9 9 8 8 8 28 28 28 29 29 29 1 1 6 6 10 10 30 30 11 11 31 31 32 32 12 12 33 33 1 1 1 1 1 2 2 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 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 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 12 12 18 18 18 17 17 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 10 10 10 10 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 16 16 16 16 6 15 35 36 37 3 14 7 20 21 7 20 21 7 20 21 10 12 10 12 10 12 11 24 25 11 24 25 11 24 25 9 22 23 9 22 23 9 22 23 9 13 9 13 1 15 1 15 10 26 27 10 26 27 10 26 27 14 28 29 14 28 29 14 28 29 6 13 6 13 6 13 16 30 16 30 17 31 32 17 31 32 17 31 32 16 33 16 33 15 34 15 34 2 3 2 3 2 3 13 34 13 34 -177.4253 2.7051 -68.7156 173.1057 55.5401 1.0328 -177.7263 -46.9826 -169.4931 74.4061 76.7198 -45.7907 -161.8915 -164.3448 73.1447 -42.9561 17.9741 -161.9496 -106.5241 73.5523 135.7904 -44.1332 86.9917 -35.9681 -151.054 -148.6102 88.43 -26.6559 -31.6728 -154.6326 90.2815 61.5979 -59.7045 -176.3692 -176.0203 62.6773 -53.9874 -59.5276 179.17 62.5054 -2.196 179.6659 177.7285 -0.4096 0.2335 -179.8938 -179.6942 0.1786 -44.5074 -167.9487 76.5297 76.8008 -46.6405 -162.1621 -166.7831 69.7756 -45.7461 74.6433 -163.3409 -47.4328 -162.3714 -40.3556 75.5524 -47.4578 74.558 -169.534 15.5535 -166.271 138.6751 -43.1494 -106.339 71.8365 0.2801 -179.7884 -177.9259 2.0056 86.959 -35.0745 -151.2424 -34.887 -156.9205 86.9116 -150.446 87.5206 -28.6473 -179.9536 0.1367 0.1887 -179.721 0.1009 179.9965 -179.8305 0.0652 -158.8941 22.5698 -36.6198 144.8441 78.0982 -100.4379 -0.3283 179.7753 179.5831 -0.3134 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 223 228 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 38 38 38 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= 11026 NPrTT= 55716 LenC2= 10146 LenP2D= 33229. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 4.64D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 223 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00144 0.00254 0.00482 0.00552 0.00619 0.00733 0.01131 0.01188 0.01315 0.01614 0.01813 0.01853 0.01996 0.02060 0.02120 0.02134 0.02196 0.02481 0.02859 0.03047 0.03536 0.03736 0.04136 0.04395 0.04439 0.04611 0.04744 0.04780 0.04939 0.05050 0.05111 0.05610 0.05979 0.06755 0.07481 0.07950 0.08106 0.08272 0.08596 0.09554 0.09671 0.09928 0.10072 0.10766 0.12027 0.12275 0.12610 0.13194 0.15191 0.15776 0.15973 0.16000 0.16008 0.16100 0.16233 0.16646 0.17025 0.19541 0.21781 0.22131 0.22777 0.23216 0.23510 0.23847 0.24734 0.25096 0.26220 0.26976 0.27652 0.28094 0.28442 0.28862 0.29182 0.30085 0.30657 0.31238 0.31406 0.32228 0.32419 0.32468 0.32516 0.32678 0.32704 0.32790 0.32876 0.33000 0.33075 0.33107 0.33170 0.33442 0.34145 0.34331 0.34492 0.34827 0.35168 0.35879 0.37882 0.39129 0.40679 0.43401 0.44381 0.45664 0.45968 0.46849 0.48887 0.49222 0.58655 0.89342 RFO step: Lambda=-2.33809236D-07. 1 2 3 0.00115050 0.00000141 0.00000000 0.00000123 0.00000004 0.00000004 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 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 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 2.66786 2.76826 2.66839 1.88291 2.36180 2.93201 2.89094 2.96047 2.09518 2.91814 2.09284 2.09551 2.68219 2.70038 2.91366 2.09304 2.09087 2.92829 2.09260 2.08714 2.88532 2.09227 2.09906 2.68561 2.91982 2.08995 2.09356 2.66811 2.65730 2.07262 2.86352 2.08621 2.09565 2.67274 2.06695 2.07075 2.09270 2.07897 2.09317 2.05875 1.89157 1.94474 1.94403 1.89305 1.94590 1.86591 1.86596 1.94663 1.91122 1.91415 1.92627 1.89868 1.86503 2.14451 2.07581 2.06287 1.92190 1.91530 1.92780 1.91605 1.91712 1.86489 1.97729 1.90002 1.91910 1.91065 1.89976 1.85292 1.97936 1.92921 1.89942 1.91047 1.89034 1.85011 2.11621 2.09291 2.07358 1.97014 1.91223 1.91747 1.89563 1.89850 1.86688 2.00544 2.14978 2.12794 2.10990 2.07922 2.09407 1.96602 1.94832 1.93668 1.88626 1.86215 1.85902 2.07512 2.11626 2.09181 2.09744 2.09948 2.08627 2.11103 1.94308 2.22871 1.94025 1.82882 1.94180 1.92516 1.91086 1.91572 3.10569 -0.02840 -1.06941 3.13429 1.06523 0.03398 -3.08111 -0.82149 -2.95881 1.28303 1.36353 -0.77379 -2.81514 -2.87075 1.27512 -0.76623 0.30931 -2.83080 -1.87466 1.26842 2.37493 -0.76518 1.43424 -0.69586 -2.71897 -2.66458 1.48851 -0.53460 -0.63102 -2.76112 1.49897 1.09550 -1.01555 -3.06718 -3.05903 1.11311 -0.93852 -1.01806 -3.12910 1.10245 -0.05363 3.12169 3.08649 -0.02138 0.02024 -3.12876 -3.11994 0.01425 -0.81075 -2.96376 1.29439 1.29985 -0.85316 -2.87820 -2.93761 1.19257 -0.83247 1.33506 -2.83329 -0.78718 -2.82398 -0.70914 1.33697 -0.80568 1.30915 -2.92792 0.30795 -2.86700 2.47120 -0.70375 -1.80231 1.30592 0.01347 -3.13175 -3.09521 0.04275 1.31975 -0.80619 -2.87694 -0.80448 -2.93042 1.28201 -2.83050 1.32674 -0.74401 3.13489 -0.00614 0.00132 -3.13972 0.00252 -3.14112 -3.13542 0.00413 -2.87249 0.29783 -0.71177 2.45855 1.28152 -1.83135 -0.00981 3.13381 3.13123 -0.00833 0.00009 0.00000 -0.00006 0.00002 0.00008 -0.00001 0.00007 0.00006 0.00001 -0.00003 -0.00004 0.00001 0.00002 0.00004 -0.00001 -0.00001 0.00000 0.00002 -0.00004 0.00000 0.00001 0.00001 -0.00002 -0.00003 0.00001 0.00002 -0.00005 0.00001 -0.00005 0.00000 0.00005 0.00001 0.00000 -0.00004 -0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00004 0.00001 -0.00003 -0.00002 0.00002 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00004 0.00010 -0.00006 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00008 -0.00004 0.00001 -0.00004 -0.00003 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00004 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00004 -0.00005 0.00001 0.00001 0.00000 -0.00002 -0.00003 0.00003 0.00004 0.00002 -0.00003 -0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00005 0.00002 0.00003 0.00004 0.00001 -0.00003 -0.00004 -0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00004 0.00004 -0.00001 0.00000 -0.00004 -0.00001 -0.00001 -0.00004 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0.00005 0.00002 0.00002 -0.00001 0.00036 0.00066 0.00059 0.00037 0.00067 0.00060 0.00030 0.00060 0.00052 -0.00059 -0.00065 -0.00017 -0.00024 0.00002 0.00006 0.00005 0.00009 -0.00324 -0.00397 -0.00344 -0.00418 -0.00372 -0.00445 0.00004 0.00000 0.00010 0.00006 0.00010 0.00000 0.00002 0.00004 0.00002 -0.00001 -0.00001 0.00010 0.00004 -0.00004 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00003 -0.00006 -0.00002 0.00003 0.00001 -0.00005 -0.00007 -0.00004 0.00005 -0.00011 -0.00001 -0.00005 -0.00001 0.00006 0.00009 -0.00007 -0.00008 -0.00003 -0.00001 -0.00002 -0.00002 -0.00001 -0.00012 -0.00026 -0.00003 -0.00014 -0.00017 0.00012 0.00012 0.00010 -0.00014 -0.00005 0.00010 -0.00006 0.00004 0.00013 -0.00005 0.00012 -0.00008 -0.00007 0.00000 0.00002 -0.00003 -0.00001 0.00010 0.00014 -0.00023 0.00021 -0.00015 -0.00005 0.00008 -0.00001 0.00006 -0.00005 -0.00007 0.00002 0.00007 -0.00001 0.00003 -0.00002 -0.00021 -0.00006 0.00011 0.00010 0.00007 -0.00001 0.00007 -0.00010 0.00002 0.00003 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-0.00268 -0.00359 -0.00273 -0.00363 -0.00292 -0.00383 -0.00003 -0.00001 -0.00001 0.00001 2.66796 2.76826 2.66841 1.88295 2.36182 2.93200 2.89092 2.96057 2.09522 2.91810 2.09277 2.09551 2.68219 2.70038 2.91366 2.09301 2.09087 2.92832 2.09255 2.08712 2.88536 2.09229 2.09901 2.68555 2.91979 2.08999 2.09346 2.66811 2.65725 2.07262 2.86358 2.08630 2.09558 2.67266 2.06693 2.07073 2.09269 2.07895 2.09316 2.05863 1.89131 1.94471 1.94389 1.89288 1.94602 1.86603 1.86606 1.94649 1.91117 1.91425 1.92621 1.89872 1.86516 2.14446 2.07593 2.06280 1.92183 1.91530 1.92782 1.91602 1.91710 1.86499 1.97743 1.89979 1.91931 1.91050 1.89970 1.85300 1.97935 1.92926 1.89937 1.91040 1.89035 1.85018 2.11620 2.09294 2.07356 1.96994 1.91218 1.91759 1.89572 1.89857 1.86687 2.00551 2.14968 2.12796 2.10993 2.07922 2.09404 1.96595 1.94842 1.93702 1.88608 1.86194 1.85901 2.07513 2.11625 2.09180 2.09741 2.09948 2.08629 2.11082 1.94307 2.22897 1.94040 1.82886 1.94164 1.92505 1.91080 1.91587 3.10473 -0.02881 -1.06935 3.13438 1.06521 0.03441 -3.08153 -0.82184 -2.95895 1.28271 1.36321 -0.77390 -2.81543 -2.87113 1.27494 -0.76659 0.30944 -2.83030 -1.87442 1.26903 2.37492 -0.76482 1.43400 -0.69584 -2.71903 -2.66487 1.48848 -0.53470 -0.63103 -2.76087 1.49913 1.09580 -1.01516 -3.06693 -3.05893 1.11329 -0.93847 -1.01781 -3.12877 1.10264 -0.05348 3.12173 3.08627 -0.02171 0.02078 -3.12876 -3.11904 0.01460 -0.81081 -2.96376 1.29431 1.29972 -0.85322 -2.87834 -2.93763 1.19260 -0.83252 1.33428 -2.83413 -0.78799 -2.82506 -0.71028 1.33585 -0.80678 1.30800 -2.92905 0.30777 -2.86707 2.47103 -0.70381 -1.80243 1.30591 0.01362 -3.13166 -3.09518 0.04273 1.31925 -0.80648 -2.87752 -0.80484 -2.93058 1.28157 -2.83095 1.32650 -0.74453 3.13413 -0.00692 0.00115 -3.13991 0.00256 -3.14110 -3.13532 0.00421 -2.87517 0.29424 -0.71449 2.45491 1.27859 -1.83518 -0.00984 3.13380 3.13122 -0.00832 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000098 0.000024 0.008370 0.001150 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.935836e-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 1 1 2 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 11 11 11 12 13 13 14 14 14 15 15 16 18 18 18 12 18 17 38 17 5 6 8 19 7 20 21 10 12 9 22 23 11 24 25 10 26 27 13 14 28 29 15 16 30 17 31 32 16 33 34 35 36 37 1.4118 1.4649 1.4121 0.9964 1.2498 1.5516 1.5298 1.5666 1.1087 1.5442 1.1075 1.1089 1.4194 1.429 1.5418 1.1076 1.1064 1.5496 1.1074 1.1045 1.5268 1.1072 1.1108 1.4212 1.5451 1.106 1.1079 1.4119 1.4062 1.0968 1.5153 1.104 1.109 1.4144 1.0938 1.0958 1.1074 1.1001 1.1077 -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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 17 5 5 5 6 6 8 4 4 4 7 7 20 4 4 10 5 5 5 9 9 22 4 4 4 11 11 24 7 7 7 10 10 26 6 6 9 8 8 8 14 14 28 1 1 6 10 10 16 11 11 11 17 17 31 12 12 16 13 13 15 2 2 3 1 1 1 35 35 36 1 2 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 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 18 38 6 8 19 8 19 19 7 20 21 20 21 21 10 12 12 9 22 23 22 23 23 11 24 25 24 25 25 10 26 27 26 27 27 9 13 13 14 28 29 28 29 29 6 15 15 16 30 30 17 31 32 31 32 32 16 33 33 15 34 34 3 14 14 35 36 37 36 37 37 117.9579 108.3789 111.4252 111.3844 108.4639 111.4919 106.9086 106.9116 111.5339 109.5051 109.6729 110.3673 108.7863 106.8586 122.8712 118.9349 118.1939 110.1169 109.7386 110.4551 109.7816 109.8426 106.8501 113.2906 108.8628 109.9562 109.4724 108.848 106.1643 113.4092 110.5354 108.8285 109.4621 108.3082 106.0037 121.2501 119.915 118.8074 112.881 109.5629 109.8632 108.6115 108.7758 106.9643 114.9034 123.1732 121.922 120.8881 119.1303 119.9812 112.6448 111.6307 110.9634 108.0745 106.6934 106.514 118.8955 121.2528 119.8517 120.1745 120.2911 119.5343 120.9533 111.3304 127.6959 111.1684 104.7839 111.2571 110.3033 109.4842 109.7627 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 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 18 18 12 12 12 38 38 6 6 6 8 8 8 19 19 19 5 5 8 8 19 19 5 5 5 6 6 6 19 19 19 4 4 4 20 20 20 21 21 21 4 4 12 12 4 4 10 10 5 5 5 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 7 7 26 26 27 27 6 6 9 9 8 8 8 28 28 28 29 29 29 1 1 6 6 10 10 30 30 11 11 31 31 32 32 12 12 33 1 1 1 1 1 2 2 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 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 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 12 12 18 18 18 17 17 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 10 10 10 10 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 16 16 16 6 15 35 36 37 3 14 7 20 21 7 20 21 7 20 21 10 12 10 12 10 12 11 24 25 11 24 25 11 24 25 9 22 23 9 22 23 9 22 23 9 13 9 13 1 15 1 15 10 26 27 10 26 27 10 26 27 14 28 29 14 28 29 14 28 29 6 13 6 13 6 13 16 30 16 30 17 31 32 17 31 32 17 31 32 16 33 16 33 15 34 15 34 2 3 2 3 2 3 13 34 13 177.9428 -1.6272 -61.2724 179.5817 61.0334 1.9471 -176.5345 -47.0679 -169.5275 73.5119 78.1244 -44.3351 -161.2957 -164.4818 73.0587 -43.9019 17.7221 -162.1926 -107.4104 72.6749 136.0733 -43.8414 82.1757 -39.87 -155.7853 -152.6691 85.2851 -30.6301 -36.1546 -158.2003 85.8844 62.7674 -58.1866 -175.7366 -175.2694 63.7765 -53.7734 -58.3304 -179.2844 63.1656 -3.0726 178.8597 176.8427 -1.225 1.1595 -179.2645 -178.7592 0.8167 -46.4526 -169.8108 74.1631 74.4757 -48.8826 -164.9086 -168.3127 68.329 -47.697 76.4931 -162.3357 -45.1023 -161.8019 -40.6307 76.6027 -46.1622 75.009 -167.7576 17.6445 -164.2669 141.5896 -40.3218 -103.2648 74.8238 0.772 -179.4359 -177.3427 2.4494 75.6162 -46.1913 -164.8366 -46.0934 -167.901 73.4537 -162.1759 76.0166 -42.6288 179.6162 -0.352 0.0757 -179.8925 0.1443 -179.9729 -179.6461 0.2368 -164.5813 17.0644 -40.7813 140.8644 73.4254 -104.9288 -0.5622 179.5541 179.4065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 228.1586999999999 AuxInfo=1/0/N:18,7,16,11,9,5,13,8,15,14,10,4,12,17,6,2,3,1/CRV:3.3,7.3,9.3,11.3,13.3,14.3,15.3,17.1/rA:38OOO1CCC3CCCC3CC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s7;s6s9;s8;s1s6;s10;s11;s12;s13s15;s2s3s14;s1;s4;s5;s5;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s14;s15;s16;s18;s18;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.500488 0.000000 4.456445 2.232126 0.000000 2.693152 4.967126 4.940336 0.000000 4.183431 6.340825 6.100224 1.541128 0.000000 2.335714 5.420327 5.619232 1.511909 2.522831 0.000000 5.004151 7.357963 6.859727 2.536302 1.531683 2.880189 0.000000 3.031291 4.285961 3.678728 1.547108 2.554502 2.509073 3.205162 0.000000 4.872069 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0.16389 0.10704 0.22875 1.17435 0.81378 0.75467 0.41161 0.91787 0.91480 0.76947 -0.19997 -0.07816 0.19342 1.17427 0.81423 0.72288 0.63076 0.87933 0.87666 0.91099 0.09452 0.14689 0.16770 1.17439 0.81375 0.77305 0.31347 0.77876 0.96390 0.81613 0.01056 -0.03683 0.19567 1.17431 0.81403 0.74743 0.53808 0.92592 0.92215 0.79851 0.18663 0.05190 0.25649 1.17420 0.81417 0.72425 0.65749 0.92053 0.88651 0.89460 0.17170 0.10800 0.15979 1.17425 0.81408 0.74390 0.52595 0.91164 0.93311 0.82213 0.04665 0.16082 0.27193 1.17437 0.81408 0.75214 0.52943 0.91771 0.93738 0.76966 0.07780 0.04374 0.22757 1.17465 0.81394 0.81479 0.20765 0.75575 0.82433 0.86779 0.16664 0.08882 0.09861 1.17431 0.81424 0.74861 0.69894 0.96800 0.72318 0.96557 0.22743 0.06654 0.18183 0.50973 0.27213 0.51603 0.28171 0.51478 0.27705 0.51462 0.27500 0.51581 0.27434 0.51654 0.27085 0.51327 0.24854 0.51299 0.26570 0.51104 0.26465 0.50956 0.25502 0.51558 0.27801 0.52122 0.24155 0.49604 0.21469 0.50532 0.24288 0.52035 0.23495 0.51991 0.25692 0.51779 0.26024 0.50767 0.20668 0.51766 0.26553 0.47428 0.15605 0.3281 -1.0704 -1.4906 1.8642 -107.2008 -92.1672 -114.1488 5.1665 7.4683 -0.2947 -2.6952 12.3384 -9.6432 5.1665 7.4683 -0.2947 36.2074 -72.0779 15.7570 -13.0006 -27.8733 -11.1866 17.0952 -5.5097 8.1609 7.2019 -3866.2877 -1978.0737 -436.5700 -124.2599 248.1149 -152.2355 -74.4717 149.2768 -67.9709 -871.9602 -839.3019 -418.4544 -64.9281 9.4351 -74.8711 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.1586999999999 AuxInfo=1/0/N:18,7,16,11,9,5,13,8,15,14,10,4,12,17,6,2,3,1/CRV:3.3,7.3,9.3,11.3,13.3,14.3,15.3,17.1/rA:38OOO1CCC3CCCC3CC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s7;s6s9;s8;s1s6;s10;s11;s12;s13s15;s2s3s14;s1;s4;s5;s5;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s14;s15;s16;s18;s18;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.648030 0.000000 4.260264 2.317612 0.000000 2.764354 5.037290 4.741832 0.000000 4.263065 6.385760 5.935580 1.551552 0.000000 2.394595 5.565593 5.386875 1.529817 2.545925 0.000000 5.095757 7.458712 6.675898 2.559448 1.544215 2.910672 0.000000 3.112331 4.350824 3.449489 1.566613 2.575686 2.559438 3.250038 0.000000 4.961368 7.918244 7.333794 3.042614 2.529755 2.567943 1.541842 4.002622 0.000000 3.696672 6.952126 6.592654 2.590736 2.906260 1.419352 2.564981 3.584201 1.526848 0.000000 3.841683 3.776805 2.928735 2.602922 3.329934 3.893346 4.318670 1.549582 5.317283 5.017500 0.000000 1.411770 4.971183 5.170094 2.549047 3.855152 1.428980 4.334909 3.227368 3.860737 2.443981 4.395518 0.000000 4.213097 7.679350 7.422046 3.883994 4.318710 2.458907 3.862773 4.766230 2.538146 1.421166 6.239440 2.803502 0.000000 3.414342 2.417986 2.484804 3.288134 4.329178 4.363204 5.511004 2.578840 6.288375 5.696406 1.545103 4.413965 6.772773 0.000000 2.483527 5.951446 6.200760 3.865042 5.011719 2.483770 5.216428 4.513152 4.372048 2.846666 5.755867 1.411905 2.444804 5.740094 0.000000 3.752396 7.254913 7.255554 4.379865 5.188571 2.851045 5.014169 5.144371 3.841761 2.459451 6.549570 2.433877 1.406184 6.793939 1.414352 0.000000 3.570844 1.412051 1.249811 4.224345 5.470913 4.957712 6.449087 3.234275 7.079375 6.289469 2.546839 4.682105 7.169444 1.515308 5.816983 6.972266 0.000000 1.464898 3.533895 4.651385 4.226361 5.718296 3.741345 6.536713 4.430747 6.284288 4.907487 4.975903 2.465392 5.114954 4.207687 2.873504 4.287084 3.964655 0.000000 2.463864 4.529031 4.717386 1.108720 2.173981 2.134534 3.489815 2.166581 3.918872 3.353534 2.640471 2.691790 4.523183 2.839374 4.062743 4.805789 3.934046 3.823308 0.000000 4.870677 6.373055 5.799705 2.186616 1.107483 3.491815 2.191241 2.692977 3.495919 3.971138 2.953522 4.706723 5.391212 4.094671 5.956697 6.232157 5.354749 6.303794 2.592307 0.000000 4.552847 6.889354 6.751604 2.189835 1.108895 2.905676 2.171900 3.512008 2.741349 3.143916 4.140596 4.117038 4.445858 4.903227 5.183066 5.309532 6.136060 5.941941 2.407074 1.780022 0.000000 5.196652 7.257935 6.158391 2.787926 2.183259 3.171263 1.107587 2.915140 2.181727 2.938511 4.037345 4.499159 4.152378 5.366718 5.380108 5.225085 6.131284 6.611370 3.840635 2.552523 3.091125 0.000000 6.140921 8.387356 7.565070 3.520470 2.191580 3.968304 1.106442 4.178313 2.181656 3.503313 5.044851 5.397122 4.700890 6.305380 6.246542 5.944758 7.340243 7.588720 4.335902 2.499173 2.535581 1.778038 0.000000 4.056756 5.285639 3.996470 2.191405 2.657696 3.009120 2.834077 1.107358 3.751841 3.648765 2.184370 3.900322 4.840063 3.505413 5.041779 5.425406 4.059556 5.373151 3.055674 2.695996 3.740463 2.173409 3.677044 0.000000 2.609466 3.851899 2.910065 2.203455 3.492475 2.613634 4.010074 1.104467 4.455677 3.707562 2.174134 2.823113 4.639172 2.709915 3.981092 4.752929 2.840903 3.748712 2.679570 3.765856 4.353718 3.597187 5.025401 1.768350 0.000000 5.750896 8.688544 7.908156 3.975885 3.492150 3.387488 2.191068 4.690106 1.107183 2.164164 6.068673 4.561203 2.705089 7.125640 4.853848 4.082121 7.798356 7.012973 4.929816 4.349521 3.795111 2.460362 2.584163 4.241295 5.043401 0.000000 5.463376 8.544430 8.172859 3.605556 2.878835 3.161443 2.171763 4.807144 1.110774 2.151882 5.999303 4.372819 2.920932 6.879405 4.806736 4.205501 7.792989 6.745752 4.271453 3.837245 2.647909 3.079586 2.428024 4.674407 5.324265 1.771382 0.000000 4.676558 4.058499 2.620927 3.530223 4.133862 4.723614 4.883624 2.184494 5.969242 5.749037 1.105952 5.211487 6.936846 2.168226 6.503211 7.260809 2.679386 5.709914 3.718576 3.646692 5.045219 4.382386 5.542761 2.400894 2.607378 6.587700 6.746329 0.000000 4.482854 4.579788 3.956336 2.742068 2.978766 4.229198 4.118074 2.189789 5.291903 5.243060 1.107865 4.942154 6.573081 2.171780 6.338053 7.036292 3.467667 5.693848 2.685053 2.305677 3.671771 4.009324 4.652255 2.634245 3.085144 6.108235 5.831770 1.779182 0.000000 5.309569 8.754914 8.393399 4.764561 4.937417 3.446702 4.201525 5.637946 2.717923 2.177201 7.131070 3.900280 1.096785 7.774912 3.438579 2.172947 8.197539 6.189317 5.466616 6.000513 5.010938 4.507414 4.856481 5.558217 5.575858 2.509823 2.939620 7.782575 7.402256 0.000000 2.671419 2.522844 3.250326 2.936867 4.097268 3.853669 5.386973 2.754754 5.966290 5.242912 2.205371 3.760932 6.251659 1.103974 5.077347 6.187138 2.133762 3.464288 2.201415 4.071842 4.471957 5.432976 6.223490 3.825486 2.846338 6.885374 6.440512 3.093256 2.638741 7.286861 0.000000 4.376477 2.751725 3.065553 4.145984 4.965688 5.337918 6.242347 3.526798 7.137658 6.654432 2.200732 5.427893 7.779656 1.108971 6.761896 7.828137 2.119289 5.054042 3.577944 4.541607 5.444876 6.144738 6.921941 4.358945 3.786904 8.010848 7.653658 2.611311 2.420140 8.770624 1.773295 0.000000 2.762893 5.905590 6.400426 4.737932 5.988465 3.477598 6.282708 5.257526 5.465457 3.940408 6.371095 2.189126 3.433576 6.127471 1.093785 2.176422 6.005248 2.553899 4.782516 6.885685 6.140517 6.411275 7.322885 5.870228 4.587386 5.926150 5.872724 7.090121 7.031414 4.338586 5.431866 7.119896 0.000000 4.650277 8.080119 8.125395 5.475538 6.253105 3.946821 5.988111 6.198893 4.712815 3.452322 7.607268 3.427321 2.175440 7.804325 2.174654 1.095793 7.884565 4.940323 5.878749 7.307731 6.334015 6.182527 6.868635 6.446916 5.740383 4.791555 4.996807 8.288837 8.122958 2.506982 7.185040 8.843832 2.498973 0.000000 2.131643 4.441386 5.734167 4.748922 6.130851 4.101059 6.954397 5.241574 6.529740 5.121862 5.830416 2.787037 5.158232 5.060328 2.869694 4.213333 4.973805 1.107412 4.263733 6.805424 6.168556 7.174233 7.970067 6.179618 4.667354 7.281411 6.834180 6.652204 6.429864 6.186114 4.178707 5.833043 2.375524 4.740015 0.000000 2.044189 2.654618 4.212099 4.583370 6.071776 4.437932 7.053203 4.605478 7.003135 5.725051 4.802049 3.336977 6.092499 3.740921 3.944766 5.352773 3.382319 1.100142 4.014969 6.490669 6.314997 7.097278 8.075184 5.625426 3.972301 7.788909 7.469238 5.488676 5.520837 7.181106 3.038231 4.433228 3.648147 6.036722 1.811672 0.000000 2.132929 3.858115 4.656790 4.774857 6.293870 4.122030 6.916900 4.761242 6.584729 5.148615 5.433115 2.786819 5.168729 4.775955 2.846291 4.201572 4.241439 1.107657 4.583993 6.907132 6.635843 6.854485 8.006840 5.576908 3.885354 7.171751 7.155857 6.016492 6.277709 6.198712 4.221113 5.688890 2.320174 4.715936 1.808741 1.805902 0.000000 4.228581 0.996392 2.372649 5.796000 7.186571 6.197136 8.155252 4.985993 8.565331 7.539561 4.499010 5.498328 8.162411 3.276809 6.332138 7.641269 1.968226 3.894409 5.387861 7.197537 7.747617 7.864903 9.113793 5.833362 4.337238 9.262583 9.253073 4.608804 5.386547 9.227253 3.477788 3.606948 6.171834 8.390074 4.826365 3.045209 3.963854 0.000000 0.6093619 0.2996847 0.2195379 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= 216 216 216 216 216 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 11026 NPrTT= 55716 LenC2= 10120 LenP2D= 32995. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 4.96D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 215 215 215 215 215 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -807.826468217218 -807.876309562420 -0.049841345201 -808.122069586595 -0.245760024175 -807.907270431588 0.214799155006 -808.200554287743 -0.293283856155 -808.215328260932 -0.014773973189 -808.216408503177 -0.001080242245 -808.216525458958 -0.000116955781 -808.216526935200 -0.000001476243 -808.216577274912 -0.000050339711 -808.216577312692 -0.000000037780 -808.216577696715 -0.000000384022 -808.216577882148 -0.000000185434 -808.216577890314 -0.000000008166 -808.216577890942 -0.000000000628 -808.216577891126 -0.000000000184 -808.216577891126 0.000000000000 -808.216577891122 0.000000000004 -808.216577891 18 8.049507535423e+02 -4.635194801812e+03 1.647131802830e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 402653184 MDV= 106986514 LenX= 106986514 LenY= 106937673 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.29065388e-01 -4.21131470e-01 -5.86432146e-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 8 8 8 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 -0.007872589 0.000685211 -0.001912472 0.000726484 -0.020515420 -0.022818398 -0.016180010 0.019683463 0.065511198 -0.003254323 -0.000427006 -0.009893111 -0.002210998 0.002370119 -0.004203161 0.002130567 -0.001888306 -0.002834939 0.001103843 0.006538195 0.003241070 -0.001251899 -0.004382229 0.007110263 0.006171030 0.009496460 0.001271045 0.008275394 0.001780467 0.002093547 -0.006219364 0.009972422 0.005112626 0.000665852 0.010122969 0.000793690 0.001632574 0.002361934 0.001147119 0.009016235 0.007528397 -0.012626683 -0.001450204 -0.004120828 -0.000271648 0.008480301 -0.008649149 0.001133823 0.009373000 -0.015309881 -0.046953312 -0.013933278 0.006506745 -0.003891439 0.002976362 0.002042903 0.008315045 -0.001996581 0.000346238 0.000751931 0.002036811 0.000279395 -0.000556173 0.000012313 -0.000595858 -0.000439168 0.000510729 0.000736005 -0.000129637 0.000890658 0.001484707 -0.000856993 -0.001637106 0.002051525 -0.001179952 0.000135254 -0.001083896 -0.001142152 -0.000906397 0.001050546 0.000519333 -0.000277294 -0.001668137 -0.002667977 0.001718910 0.000306893 -0.000509525 0.005984756 0.002583733 0.001657972 -0.008562687 0.002932739 0.007997855 -0.001999500 -0.002038496 0.003295958 -0.001858859 -0.006955051 -0.001188419 0.003134749 -0.003011827 0.000475415 0.003356256 -0.007412593 -0.005560286 0.001227111 -0.008384224 -0.000557667 0.001574349 -0.006974742 0.005522043 -0.001522452 0.002556578 0.004243182 0.065511198 0.009659648 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -808.228563110560 -808.228584689503 -0.000021578944 -808.228584271700 0.000000417803 -808.228584871230 -0.000000599530 -808.228584893577 -0.000000022346 -808.228584906690 -0.000000013114 -808.228584907837 -0.000000001147 -808.228584907840 -0.000000000003 -808.228584907859 -0.000000000019 -808.228584908 9 8.041670803384e+02 -4.600179431032e+03 1.630142840539e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 402653184 MDV= 106986514 LenX= 106986514 LenY= 106937673 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= 24310 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 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 -18.808601 -18.788395 -18.765210 -10.034888 -9.953764 -9.945585 -9.909651 -9.904243 -9.900311 -9.898462 -9.896531 -9.896154 -9.892258 -9.891964 -9.888224 -9.887416 -9.885858 -9.880874 -1.013145 -0.961700 -0.933103 -0.777758 -0.737522 -0.719547 -0.695436 -0.666923 -0.658770 -0.630138 -0.619175 -0.575421 -0.548979 -0.545564 -0.521400 -0.507899 -0.474075 -0.464461 -0.443593 -0.434211 -0.423906 -0.417442 -0.409755 -0.408829 -0.405167 -0.392205 -0.376305 -0.373004 -0.363104 -0.357074 -0.353567 -0.344143 -0.334384 -0.332178 -0.326740 -0.318780 -0.313286 -0.299361 -0.293294 -0.288909 -0.283363 -0.275023 -0.269550 -0.265460 -0.257563 -0.253946 -0.231154 -0.204817 -0.184572 -0.048292 -0.025189 -0.019239 0.035061 0.043155 0.090047 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1.182694 1.196479 1.205935 1.216446 1.233135 1.261544 1.273560 1.283621 1.337877 1.358775 1.393661 1.421724 1.456355 1.505275 1.518774 1.596200 1.716405 1.816252 22.332760 22.377418 22.523174 22.547122 22.564309 22.592647 22.620990 22.640055 22.661667 22.679525 22.701332 22.708932 22.728077 22.755020 22.818807 41.460472 41.536994 41.574879 29.116187 29.116450 29.117067 15.958301 15.955239 15.958070 15.955867 15.954628 15.953162 15.955575 15.954257 15.957599 15.958146 15.956852 15.954333 15.957983 15.957478 15.957301 2.509390 2.532416 2.859875 1.469378 1.387715 1.430756 1.544050 1.568129 1.588489 1.571407 1.608382 1.551528 1.479590 1.495295 1.577130 1.532631 1.369091 1.308166 1.508025 1.203660 1.234141 1.380645 1.133626 1.922436 1.303145 1.249986 1.257341 1.246570 1.238415 1.266334 1.357346 1.579587 1.520924 1.452713 1.412012 1.327670 1.341759 1.202797 1.415711 1.317661 1.759241 2.261165 1.311481 1.419597 1.523443 1.600740 2.418333 1.213765 1.625357 2.254920 1.448489 1.552973 1.518665 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2.810619 2.677007 2.922284 2.832426 2.866992 2.720956 2.823935 2.978637 2.760386 3.050524 2.760265 2.858549 2.814624 2.931357 2.913790 3.113346 3.099684 4.801558 5.185665 5.450296 57.410694 57.404317 57.391483 57.414470 57.412670 57.407899 57.408519 57.405577 57.390933 57.389190 57.387493 57.380576 57.398171 57.394446 57.389521 105.854141 105.841730 105.841043 8.041670803384D+02 PT5655.600S Wed Jan 3 10:36:34 2018 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 O O O 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 -0.295329 -0.444214 -0.203266 -0.104935 -0.479204 0.103993 -0.450131 -0.458080 -0.546565 0.328159 -0.418236 0.197140 -0.415446 -0.511240 -0.404485 -0.243877 0.187041 -0.568640 0.218133 0.202251 0.208171 0.210379 0.209855 0.212612 0.238191 0.221307 0.224305 0.235419 0.206403 0.237225 0.289274 0.251804 0.244706 0.223174 0.221966 0.285657 0.216813 0.369668 0.00000 -9.94558 -9.90965 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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 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 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-0.11962 0.17321 -0.04860 -0.02112 -0.42713 -0.08940 -0.03153 -0.07629 -0.01869 0.23178 0.38616 -0.13700 -0.01082 0.00435 -0.00457 0.01159 -0.04967 0.01013 -0.00801 0.03801 -0.04627 0.00501 -0.00853 -0.00072 0.00046 -0.00630 -0.00324 -0.00229 -0.00063 -0.00575 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 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 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 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 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 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 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 1.13231 0.85938 0.94053 0.91096 1.08061 1.06064 1.29069 0.30625 0.24373 0.47051 1.13238 0.85935 0.95348 0.89852 1.22807 1.02579 1.18519 0.48008 0.25227 0.41702 1.13254 0.85915 0.97760 0.85164 1.05036 1.27116 1.05383 0.38475 0.44682 0.20844 1.17430 0.81399 0.71932 0.63711 0.87371 0.86223 0.89102 0.02566 0.00656 0.11311 1.17429 0.81418 0.72066 0.65707 0.89244 0.87283 0.89170 0.15341 0.12499 0.16518 1.17433 0.81374 0.74510 0.46930 0.90942 0.89268 0.79736 -0.07639 -0.06409 0.21806 1.17428 0.81424 0.72116 0.63242 0.86288 0.89793 0.89894 0.08496 0.18774 0.16714 1.17431 0.81413 0.72354 0.65429 0.84694 0.93297 0.87187 0.08114 0.21509 0.13417 1.17425 0.81418 0.72197 0.65603 0.89431 0.86316 0.91990 0.16450 0.11138 0.22555 1.17440 0.81382 0.75350 0.43834 0.90784 0.90630 0.76381 -0.20870 -0.07556 0.19981 1.17429 0.81424 0.72374 0.63596 0.87239 0.87454 0.91068 0.09032 0.15129 0.15149 1.17444 0.81378 0.77025 0.36046 0.76735 0.95214 0.81313 0.01759 -0.05119 0.20062 1.17434 0.81405 0.74704 0.55246 0.92007 0.91513 0.79286 0.17972 0.05742 0.25877 1.17424 0.81419 0.72755 0.64777 0.91863 0.87072 0.90052 0.17101 0.10146 0.16793 1.17430 0.81410 0.74404 0.53828 0.90402 0.92652 0.81368 0.04475 0.15428 0.27422 1.17440 0.81411 0.75195 0.54036 0.91196 0.92943 0.76640 0.08327 0.04505 0.23232 1.17475 0.81396 0.81561 0.23728 0.71752 0.82253 0.86119 0.17820 0.09628 0.08001 1.17435 0.81429 0.74699 0.69564 0.96564 0.71459 0.95565 0.22897 0.06766 0.18628 0.51511 0.26801 0.51531 0.28567 0.51400 0.28064 0.51458 0.27465 0.51517 0.27792 0.51599 0.27683 0.51409 0.23997 0.51366 0.26494 0.51128 0.26639 0.51115 0.25975 0.51487 0.28366 0.51667 0.25205 0.50571 0.22431 0.50600 0.24604 0.51624 0.24588 0.51672 0.26214 0.51187 0.26649 0.51116 0.22721 0.51204 0.27060 0.47427 0.15651 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 O O O 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 -0.295620 -0.432154 -0.236309 -0.117005 -0.466759 0.120490 -0.441695 -0.448433 -0.545227 0.326456 -0.398948 0.181433 -0.411870 -0.494016 -0.388179 -0.249237 0.202682 -0.550068 0.216885 0.199013 0.205358 0.210771 0.206910 0.207179 0.245942 0.221403 0.222334 0.229107 0.201467 0.231279 0.269982 0.247951 0.237876 0.221147 0.221645 0.261631 0.217357 0.369222 0.00000 5.20599278e-02 -3.62731607e-01 -6.50426257e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1323 -0.9220 -1.6532 1.8975 -104.0453 -91.0113 -115.4501 3.9976 6.3442 0.5596 -0.5431 12.4909 -11.9478 3.9976 6.3442 0.5596 16.5328 -74.8414 12.1224 -13.2962 -22.6937 -1.3687 17.5350 -3.8145 5.0275 5.4060 -3814.7771 -2024.5286 -455.1048 -123.5338 179.3267 -131.0899 -70.3384 139.4361 -68.6410 -889.4925 -851.7119 -432.6269 -66.2207 10.3807 -71.7285 0 -808.2285849 5.297E-9 3.24E-5 -0.4037762,9.2867102,-8.882934,2.9721027,4.7167827,0.416046 C01 [X(C15H20O3)] 0.0520599 -0.3627316 -0.6504263 @ -0.000066041 -0.000050054 -0.000065819 0.000014097 0.000037081 0.000008097 0.000028254 -0.000052058 0.000081301 0.000019129 0.000042690 0.000024154 -0.000024214 0.000005875 -0.000035681 -0.000025653 0.000009112 0.000027932 -0.000028380 0.000003546 0.000011833 0.000013365 -0.000025762 0.000020702 0.000018292 0.000018857 -0.000016726 0.000023533 -0.000048182 -0.000017672 -0.000013284 0.000068143 0.000024952 0.000104885 0.000010528 0.000074552 -0.000030747 -0.000000745 0.000007202 0.000111288 0.000061584 -0.000063472 0.000021930 -0.000007417 -0.000018209 -0.000006619 0.000010733 -0.000015501 -0.000116507 0.000006179 -0.000081322 -0.000016933 0.000016424 0.000017237 0.000003772 0.000015873 -0.000023366 0.000029758 -0.000019697 0.000014122 0.000009614 -0.000000552 -0.000002615 -0.000001179 -0.000009695 -0.000011177 -0.000002664 0.000002246 -0.000004789 -0.000012287 -0.000008558 -0.000040808 -0.000029949 0.000001730 0.000013498 -0.000000833 0.000000538 0.000014298 -0.000015662 -0.000004620 0.000019042 -0.000009607 0.000003277 0.000019093 -0.000009971 -0.000042440 0.000026939 0.000000606 -0.000006512 -0.000002682 -0.000007456 -0.000003547 -0.000018160 -0.000017982 -0.000054197 -0.000001287 0.000008602 0.000021612 0.000024307 0.000003399 0.000008715 0.000005821 -0.000024129 -0.000018854 -0.000007684 0.000023703 -0.000007270 -0.000024745 0.000028009 0.000015943 -0.000008053 -0.000002137 -0.000000528 0.000024687 228.1586999999999 AuxInfo=1/0/N:18,7,16,11,9,5,13,8,15,14,10,4,12,17,6,2,3,1/CRV:3.3,7.3,9.3,11.3,13.3,14.3,15.3,17.1/rA:38OOO1CCC3CCCC3CC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s7;s6s9;s8;s1s6;s10;s11;s12;s13s15;s2s3s14;s1;s4;s5;s5;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s14;s15;s16;s18;s18;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000231514 EM64L-G09RevD.01 3-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C15H20O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 228.1586999999999 0 1 AuxInfo=1/0/N:18,7,16,11,9,5,13,8,15,14,10,4,12,17,6,2,3,1/CRV:3.3,7.3,9.3,11.3,13.3,14.3,15.3,17.1/rA:38OOO1CCC3CCCC3CC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s7;s6s9;s8;s1s6;s10;s11;s12;s13s15;s2s3s14;s1;s4;s5;s5;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s14;s15;s16;s18;s18;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27709.inp" -scrdir="/scratch/" chk=000231514-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 000231514 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 16 16 16 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000305 0.000083 0.044710 0.011469 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.339669e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1357.6409009981 220 512 220 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 38 38 38 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 0 228.1586999999999 AuxInfo=1/0/N:18,7,16,11,9,5,13,8,15,14,10,4,12,17,6,2,3,1/CRV:3.3,7.3,9.3,11.3,13.3,14.3,15.3,17.1/rA:38OOO1CCC3CCCC3CC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s7;s6s9;s8;s1s6;s10;s11;s12;s13s15;s2s3s14;s1;s4;s5;s5;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s14;s15;s16;s18;s18;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.648030 0.000000 4.260264 2.317612 0.000000 2.764354 5.037290 4.741831 0.000000 4.263065 6.385760 5.935581 1.551552 0.000000 2.394595 5.565593 5.386875 1.529817 2.545925 0.000000 5.095757 7.458712 6.675898 2.559448 1.544215 2.910672 0.000000 3.112332 4.350824 3.449490 1.566613 2.575686 2.559438 3.250039 0.000000 4.961368 7.918244 7.333794 3.042614 2.529755 2.567943 1.541841 4.002622 0.000000 3.696672 6.952125 6.592654 2.590735 2.906260 1.419352 2.564981 3.584201 1.526848 0.000000 3.841683 3.776806 2.928735 2.602922 3.329933 3.893346 4.318670 1.549582 5.317282 5.017499 0.000000 1.411769 4.971182 5.170093 2.549047 3.855152 1.428981 4.334910 3.227369 3.860737 2.443981 4.395518 0.000000 4.213097 7.679350 7.422047 3.883994 4.318710 2.458907 3.862773 4.766231 2.538146 1.421166 6.239441 2.803503 0.000000 3.414343 2.417986 2.484803 3.288134 4.329178 4.363204 5.511004 2.578840 6.288376 5.696407 1.545104 4.413965 6.772774 0.000000 2.483527 5.951445 6.200760 3.865042 5.011720 2.483770 5.216429 4.513152 4.372049 2.846666 5.755867 1.411906 2.444805 5.740094 0.000000 3.752396 7.254913 7.255554 4.379865 5.188571 2.851045 5.014169 5.144371 3.841761 2.459451 6.549570 2.433877 1.406184 6.793940 1.414352 0.000000 3.570845 1.412052 1.249810 4.224345 5.470913 4.957712 6.449087 3.234275 7.079375 6.289468 2.546840 4.682104 7.169444 1.515308 5.816982 6.972266 0.000000 1.464898 3.533895 4.651385 4.226361 5.718297 3.741346 6.536714 4.430748 6.284288 4.907488 4.975904 2.465393 5.114955 4.207687 2.873504 4.287084 3.964655 0.000000 2.463864 4.529032 4.717386 1.108720 2.173981 2.134533 3.489814 2.166581 3.918872 3.353534 2.640471 2.691790 4.523183 2.839375 4.062743 4.805789 3.934047 3.823309 0.000000 4.870677 6.373056 5.799705 2.186617 1.107483 3.491815 2.191241 2.692977 3.495919 3.971138 2.953522 4.706723 5.391212 4.094672 5.956697 6.232157 5.354749 6.303795 2.592307 0.000000 4.552847 6.889354 6.751604 2.189835 1.108894 2.905676 2.171900 3.512008 2.741349 3.143916 4.140595 4.117039 4.445859 4.903227 5.183067 5.309532 6.136060 5.941942 2.407073 1.780022 0.000000 5.196652 7.257935 6.158391 2.787926 2.183260 3.171262 1.107588 2.915139 2.181727 2.938510 4.037344 4.499159 4.152378 5.366718 5.380108 5.225084 6.131284 6.611370 3.840634 2.552523 3.091126 0.000000 6.140920 8.387356 7.565070 3.520470 2.191579 3.968303 1.106441 4.178313 2.181656 3.503313 5.044850 5.397123 4.700890 6.305380 6.246542 5.944758 7.340243 7.588721 4.335901 2.499173 2.535581 1.778038 0.000000 4.056757 5.285639 3.996470 2.191405 2.657696 3.009120 2.834077 1.107358 3.751840 3.648764 2.184370 3.900322 4.840063 3.505414 5.041779 5.425405 4.059556 5.373151 3.055674 2.695996 3.740463 2.173408 3.677044 0.000000 2.609467 3.851899 2.910065 2.203455 3.492475 2.613634 4.010074 1.104467 4.455677 3.707561 2.174134 2.823112 4.639171 2.709916 3.981092 4.752928 2.840903 3.748713 2.679570 3.765856 4.353718 3.597187 5.025400 1.768349 0.000000 5.750896 8.688544 7.908156 3.975885 3.492150 3.387488 2.191068 4.690107 1.107182 2.164165 6.068673 4.561204 2.705090 7.125641 4.853849 4.082121 7.798356 7.012974 4.929816 4.349521 3.795111 2.460362 2.584164 4.241295 5.043401 0.000000 5.463376 8.544430 8.172859 3.605557 2.878835 3.161443 2.171762 4.807144 1.110774 2.151882 5.999303 4.372820 2.920933 6.879406 4.806736 4.205501 7.792989 6.745753 4.271452 3.837245 2.647909 3.079586 2.428024 4.674407 5.324264 1.771382 0.000000 4.676558 4.058499 2.620927 3.530223 4.133862 4.723614 4.883624 2.184494 5.969242 5.749037 1.105952 5.211487 6.936847 2.168226 6.503211 7.260809 2.679386 5.709915 3.718576 3.646692 5.045219 4.382386 5.542761 2.400894 2.607379 6.587701 6.746329 0.000000 4.482854 4.579788 3.956336 2.742068 2.978766 4.229198 4.118074 2.189788 5.291903 5.243060 1.107865 4.942154 6.573081 2.171780 6.338053 7.036292 3.467667 5.693848 2.685053 2.305677 3.671771 4.009324 4.652254 2.634246 3.085144 6.108236 5.831770 1.779181 0.000000 5.309569 8.754914 8.393399 4.764561 4.937418 3.446702 4.201525 5.637947 2.717923 2.177202 7.131070 3.900281 1.096785 7.774913 3.438580 2.172946 8.197539 6.189317 5.466616 6.000514 5.010939 4.507414 4.856482 5.558217 5.575857 2.509823 2.939621 7.782575 7.402256 0.000000 2.671419 2.522844 3.250326 2.936867 4.097268 3.853669 5.386973 2.754754 5.966290 5.242912 2.205372 3.760932 6.251659 1.103975 5.077347 6.187138 2.133762 3.464288 2.201416 4.071843 4.471958 5.432976 6.223490 3.825486 2.846338 6.885375 6.440512 3.093256 2.638741 7.286861 0.000000 4.376477 2.751725 3.065552 4.145984 4.965688 5.337918 6.242348 3.526798 7.137658 6.654431 2.200733 5.427893 7.779657 1.108971 6.761896 7.828137 2.119289 5.054043 3.577945 4.541607 5.444876 6.144738 6.921941 4.358945 3.786904 8.010849 7.653659 2.611310 2.420140 8.770624 1.773295 0.000000 2.762893 5.905590 6.400426 4.737931 5.988465 3.477598 6.282708 5.257526 5.465457 3.940408 6.371095 2.189126 3.433576 6.127471 1.093784 2.176423 6.005248 2.553899 4.782516 6.885685 6.140517 6.411275 7.322885 5.870228 4.587386 5.926150 5.872724 7.090121 7.031414 4.338586 5.431866 7.119896 0.000000 4.650277 8.080119 8.125394 5.475538 6.253104 3.946820 5.988111 6.198893 4.712815 3.452321 7.607268 3.427321 2.175440 7.804325 2.174654 1.095792 7.884565 4.940323 5.878748 7.307731 6.334015 6.182526 6.868635 6.446915 5.740382 4.791555 4.996806 8.288837 8.122957 2.506981 7.185039 8.843832 2.498973 0.000000 2.131643 4.441385 5.734167 4.748922 6.130851 4.101059 6.954397 5.241574 6.529740 5.121862 5.830416 2.787037 5.158232 5.060328 2.869693 4.213334 4.973805 1.107411 4.263733 6.805424 6.168556 7.174232 7.970066 6.179618 4.667354 7.281411 6.834180 6.652204 6.429864 6.186113 4.178707 5.833043 2.375524 4.740014 0.000000 2.044190 2.654618 4.212099 4.583370 6.071777 4.437932 7.053203 4.605479 7.003135 5.725051 4.802050 3.336977 6.092499 3.740921 3.944766 5.352773 3.382319 1.100141 4.014970 6.490670 6.314998 7.097278 8.075184 5.625426 3.972302 7.788909 7.469238 5.488677 5.520837 7.181106 3.038232 4.433229 3.648147 6.036722 1.811672 0.000000 2.132930 3.858115 4.656790 4.774857 6.293871 4.122031 6.916901 4.761243 6.584729 5.148614 5.433116 2.786819 5.168729 4.775955 2.846291 4.201572 4.241439 1.107657 4.583994 6.907132 6.635844 6.854485 8.006840 5.576908 3.885355 7.171752 7.155857 6.016492 6.277709 6.198712 4.221113 5.688890 2.320174 4.715936 1.808741 1.805902 0.000000 4.228582 0.996393 2.372650 5.796000 7.186572 6.197137 8.155253 4.985994 8.565332 7.539561 4.499011 5.498328 8.162411 3.276809 6.332138 7.641270 1.968226 3.894409 5.387862 7.197538 7.747617 7.864903 9.113794 5.833363 4.337239 9.262584 9.253074 4.608805 5.386548 9.227254 3.477788 3.606948 6.171834 8.390075 4.826365 3.045210 3.963854 0.000000 C15H20O3 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 0 228.1586999999999 AuxInfo=1/0/N:18,7,16,11,9,5,13,8,15,14,10,4,12,17,6,2,3,1/CRV:3.3,7.3,9.3,11.3,13.3,14.3,15.3,17.1/rA:38OOO1CCC3CCCC3CC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s7;s6s9;s8;s1s6;s10;s11;s12;s13s15;s2s3s14;s1;s4;s5;s5;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s14;s15;s16;s18;s18;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6093618 0.2996847 0.2195379 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= 11026 NPrTT= 55716 LenC2= 10120 LenP2D= 32995. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 4.96D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 215 215 215 215 215 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -807.847892638411 -807.857609009583 -0.009716371172 -808.097734786338 -0.240125776756 -807.050068543890 1.047666242448 -808.118961921961 -1.068893378071 -808.227066796897 -0.108104874936 -808.228173820535 -0.001107023638 -808.228567495350 -0.000393674815 -808.228589198056 -0.000021702705 -808.228591398412 -0.000002200356 -808.228593840681 -0.000002442268 -808.228594379295 -0.000000538615 -808.228594195632 0.000000183663 -808.228594503918 -0.000000308286 -808.228594523741 -0.000000019823 -808.228594524682 -0.000000000940 -808.228594524909 -0.000000000227 -808.228594524903 0.000000000005 -808.228594525 18 8.041669820525e+02 -4.600178995098e+03 1.630142517523e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063859. IVT= 166834 IEndB= 166834 NGot= 402653184 MDV= 106986146 LenX= 106986146 LenY= 106937305 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= 24310 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300908126. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 2.76D+02 9.43D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 8.85D+01 3.01D+00. 114 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 2.42D-01 4.81D-02. 114 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 8.35D-05 8.35D-04. 63 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 8.02D-09 7.11D-06. 4 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 7.63D-13 8.38D-08. 3 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 7.15D-16 2.34D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 526 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 195.400 7.852 185.032 -11.771 3.797 117.552 323.557 15.194 318.393 -32.622 2.636 225.547 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3328.700S Wed Jan 3 10:51:38 2018 -18.80860 -18.78840 -18.76522 -10.03489 -9.95377 -9.94559 -9.90964 -9.90425 -9.90031 -9.89847 -9.89653 -9.89615 -9.89226 -9.89197 -9.88824 -9.88741 -9.88585 -9.88088 -1.01315 -0.96170 -0.93311 -0.77776 -0.73752 -0.71955 -0.69544 -0.66692 -0.65877 -0.63014 -0.61918 -0.57542 -0.54898 -0.54557 -0.52140 -0.50790 -0.47407 -0.46446 -0.44359 -0.43421 -0.42391 -0.41745 -0.40976 -0.40883 -0.40517 -0.39220 -0.37631 -0.37301 -0.36311 -0.35708 -0.35357 -0.34414 -0.33439 -0.33218 -0.32674 -0.31878 -0.31329 -0.29936 -0.29330 -0.28891 -0.28337 -0.27503 -0.26956 -0.26546 -0.25757 -0.25395 -0.23116 -0.20481 -0.18457 -0.04829 -0.02519 -0.01924 0.03506 0.04314 0.09005 0.09217 0.09453 0.10291 0.10487 0.10712 0.11522 0.12066 0.12511 0.13909 0.14009 0.15036 0.15135 0.15646 0.16250 0.16396 0.16935 0.17229 0.17575 0.17795 0.18564 0.19050 0.19628 0.19824 0.20689 0.21740 0.22193 0.22573 0.23400 0.23629 0.24876 0.25321 0.26049 0.26798 0.27475 0.28209 0.29256 0.29848 0.30423 0.30984 0.31107 0.31728 0.33253 0.34397 0.34682 0.35118 0.35427 0.36814 0.37476 0.38198 0.38684 0.38749 0.39457 0.40044 0.40656 0.41392 0.42736 0.43004 0.43868 0.44683 0.45631 0.45825 0.47252 0.47727 0.49251 0.50313 0.50437 0.51386 0.53110 0.53708 0.54157 0.55631 0.56817 0.59397 0.60575 0.61424 0.61622 0.62327 0.64728 0.67967 0.68330 0.69786 0.72067 0.73532 0.76287 0.77813 0.78332 0.80299 0.82105 0.84132 0.84623 0.85853 0.89720 0.90055 0.91293 0.95248 0.95725 0.95873 0.98543 0.98882 0.99519 1.00755 1.03608 1.03876 1.07135 1.08020 1.09113 1.10515 1.11375 1.12761 1.15318 1.15918 1.18276 1.19646 1.20594 1.21644 1.23313 1.26156 1.27357 1.28362 1.33788 1.35878 1.39366 1.42174 1.45638 1.50528 1.51877 1.59617 1.71640 1.81627 22.33276 22.37741 22.52317 22.54712 22.56431 22.59264 22.62099 22.64005 22.66167 22.67952 22.70133 22.70893 22.72808 22.75502 22.81880 41.46047 41.53698 41.57488 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 O O O 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 -0.295673 -0.432134 -0.236250 -0.116557 -0.466826 0.120233 -0.441786 -0.448736 -0.545200 0.326347 -0.398931 0.181747 -0.411808 -0.494005 -0.388166 -0.249278 0.202617 -0.550074 0.216835 0.199033 0.205357 0.210776 0.206930 0.207200 0.245959 0.221415 0.222359 0.229121 0.201475 0.231261 0.270002 0.247924 0.237831 0.221165 0.221645 0.261615 0.217339 0.369239 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 O O O C C C C C C C C C C C C C C C -0.295673 -0.062895 -0.236250 0.100279 -0.062437 0.120233 -0.024080 0.004423 -0.101426 0.326347 0.031664 0.181747 -0.180547 0.023922 -0.150335 -0.028113 0.202617 0.150525 0.00000 3.31085764e-03 4.44491082e-01 -5.99574507e-01 1.95399727e+02 7.85195955e+00 1.85031878e+02 -1.17711318e+01 3.79708027e+00 1.17551625e+02 -9.3347 -3.9818 -0.0010 0.0002 0.0004 9.1057 36.1215 37.8012 61.4571 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.1040 37.7362 61.4239 65.5986 87.2342 102.9532 121.6417 169.9317 189.9630 197.4642 207.2199 256.2748 273.0987 292.4408 315.0642 342.8385 359.6150 375.5498 448.1308 459.1233 466.3853 494.3169 498.5466 529.2128 536.1773 574.1196 578.5531 623.3078 644.0816 680.0822 727.5844 745.3329 772.9416 804.5120 815.8129 837.4665 856.7248 869.7183 877.8308 890.2000 914.4460 954.8998 960.4838 976.7565 1010.6893 1030.2849 1042.5847 1052.7189 1079.2507 1094.6963 1102.7799 1109.7464 1113.9359 1144.6862 1157.3857 1161.8789 1181.0134 1188.3430 1193.3204 1210.6670 1221.3630 1236.4594 1249.5760 1252.2827 1270.2808 1294.1221 1317.3508 1335.2139 1336.9784 1343.3570 1349.0708 1354.3714 1371.2472 1388.0050 1432.7500 1435.4862 1448.8481 1455.0944 1457.5648 1466.7909 1469.6797 1470.1976 1473.5148 1478.3701 1481.2023 1591.7338 1605.5750 1671.3663 2955.1878 2956.7290 2969.5941 2982.1422 2985.5646 2988.7448 2994.4211 2999.3397 3018.2699 3031.5329 3044.7546 3045.6998 3047.2962 3059.5212 3068.1663 3116.8684 3121.7234 3141.4654 3166.2332 3503.7383 6.4762 6.2774 3.7766 6.7990 4.0605 3.3226 2.6257 3.2615 3.5310 3.0483 2.2868 2.4583 1.4436 2.1302 3.2020 2.9888 2.5526 2.3667 3.5518 3.0111 3.4002 2.9403 2.2106 3.4975 4.0818 4.2839 3.8481 2.7390 1.3749 3.5739 3.0088 1.9776 1.7077 3.7256 2.7306 2.0356 2.1871 1.6758 2.1131 2.3234 2.1834 2.4216 1.3207 2.5773 2.0189 2.3550 2.3748 3.7276 2.4323 1.9011 2.4153 1.7047 1.2694 1.1887 1.3635 1.4230 1.3749 1.3069 1.2207 1.5455 1.8333 3.0159 1.2899 1.6282 1.2320 1.3385 1.5160 1.4260 1.5188 1.4056 1.4255 1.5668 1.6463 5.9469 1.2999 1.0930 1.3445 1.7927 1.0954 1.3614 1.0825 1.0992 1.2938 1.0894 1.2070 6.7955 6.9996 7.9199 1.0643 1.0327 1.0687 1.0643 1.0653 1.0680 1.0659 1.0655 1.0940 1.0983 1.1038 1.1001 1.1015 1.0992 1.0940 1.0869 1.1001 1.0923 1.0961 1.0637 0.0050 0.0053 0.0084 0.0172 0.0182 0.0207 0.0229 0.0555 0.0751 0.0700 0.0579 0.0951 0.0634 0.1073 0.1873 0.2070 0.1945 0.1967 0.4202 0.3740 0.4358 0.4233 0.3237 0.5771 0.6914 0.8319 0.7589 0.6270 0.3361 0.9739 0.9384 0.6473 0.6011 1.4207 1.0708 0.8412 0.9458 0.7468 0.9594 1.0848 1.0757 1.3010 0.7179 1.4487 1.2151 1.4729 1.5209 2.4339 1.6692 1.3423 1.7306 1.2369 0.9280 0.9177 1.0762 1.1318 1.1299 1.0874 1.0242 1.3347 1.6113 2.7166 1.1867 1.5044 1.1712 1.3208 1.5500 1.4978 1.5996 1.4945 1.5286 1.6933 1.8239 6.7503 1.5722 1.3270 1.6629 2.2363 1.3711 1.7257 1.3776 1.3998 1.6550 1.4028 1.5602 10.1441 10.6312 13.0350 5.4765 5.3192 5.5528 5.5768 5.5948 5.6207 5.6312 5.6477 5.8722 5.9469 6.0290 6.0127 6.0268 6.0623 6.0676 6.2210 6.3162 6.3514 6.4740 7.6940 0.8649 0.3155 0.3220 0.3272 0.1205 6.9252 0.5379 1.2118 0.8561 2.7667 1.0548 0.8289 2.8779 1.4124 2.4524 4.4346 0.6362 4.0319 1.9724 18.3516 1.1623 18.3840 21.1023 0.5785 2.8223 2.2810 7.3325 1.6902 161.8060 11.3905 12.9905 7.3682 53.6376 0.7182 2.7856 10.7357 22.0391 3.0120 0.1926 16.8664 6.3768 7.7963 0.3377 13.1656 50.4616 12.0657 167.8575 57.9364 25.9037 4.5970 10.7200 20.3758 1.0587 0.3466 2.5977 10.0659 1.8997 8.0658 2.8619 8.3080 16.7328 88.1688 4.1758 9.9160 2.5503 0.8768 6.2939 2.9870 2.5158 2.9329 2.7354 0.2092 37.9687 2.2110 20.3619 39.1700 1.6779 64.3977 16.6084 23.1579 7.6163 7.6246 15.1391 12.9860 7.1616 44.1677 14.8691 184.1529 32.5671 64.4968 15.5948 20.5561 11.1583 33.0974 68.3708 19.9455 35.9630 53.6725 36.2912 14.3116 87.4327 26.7018 12.0890 7.1016 9.2980 26.5584 20.2038 16.7723 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