Gaussian 09 GINC-KIMIK2026 CBGUSER 000092231 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 196.15989999999994 0 1 AuxInfo=1/0/N:16,9,10,15,13,8,11,12,14,6,4,5,2,3,7,1/E:(2,3)/CRV:1.3,9.3/rA:40OCCCCCCCCCCCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2s3;s2;s5;s1s5;s4;s3;s3;s6;s7s11;s8;s6s13;s7;s14;s2;s4;s5;s6;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s1;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21531.inp" -scrdir="/scratch/" chk=000092231.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000092231 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 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 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 15 15 15 16 16 7 38 3 4 5 17 4 9 10 8 18 6 7 19 11 14 20 12 15 13 21 22 23 24 25 26 27 28 12 29 30 31 32 14 33 34 16 35 36 37 39 40 1.4362 0.9727 1.5065 1.5097 1.5058 1.0844 1.5058 1.4923 1.4912 1.4988 1.0855 1.5541 1.5573 1.0939 1.5335 1.5214 1.1009 1.5346 1.5251 1.5329 1.0976 1.0919 1.096 1.0954 1.0953 1.0899 1.0964 1.0963 1.5233 1.0946 1.0963 1.0947 1.0967 1.5206 1.0976 1.098 1.344 1.0966 1.0942 1.0956 1.083 1.0856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A81 A82 7 3 3 4 4 5 2 2 4 4 9 2 2 3 3 8 2 2 2 6 6 7 5 5 5 11 11 14 1 1 1 5 5 12 4 4 4 13 13 21 3 3 3 23 23 24 3 3 3 26 26 27 6 6 6 12 12 29 7 7 7 11 11 31 8 8 8 14 14 33 6 6 13 7 7 7 35 35 36 14 14 39 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 38 5 17 5 17 17 9 10 9 10 10 8 18 8 18 18 6 7 19 7 19 19 11 14 20 14 20 20 5 12 15 12 15 15 13 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 12 29 30 29 30 30 11 31 32 31 32 32 14 33 34 33 34 34 13 16 16 35 36 37 36 37 37 39 40 40 107.7716 120.4622 119.7076 119.9249 114.321 112.6889 116.6903 120.3956 116.9328 120.4121 112.7931 120.9165 116.4457 121.2311 118.4882 111.2239 109.9487 115.1019 111.6194 105.7186 106.5457 107.4077 103.36 112.9073 109.1657 117.8656 106.5783 106.6241 108.1192 108.5506 105.5262 105.5163 117.3883 111.4824 111.7347 106.986 114.7297 108.2414 109.2094 105.5494 112.4113 110.6443 110.6235 107.4318 107.408 108.1445 116.8637 109.7469 109.7948 106.4631 106.2649 107.2482 102.8462 112.3388 112.0206 111.8814 109.2129 108.469 103.835 112.8508 111.0892 110.9957 109.2547 108.7218 113.8624 110.4596 107.6924 108.9204 109.6854 105.9149 116.6041 124.0035 119.3563 110.4685 112.3057 111.1903 107.671 106.1903 108.7658 122.6779 121.1822 116.1398 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 38 38 38 5 5 17 17 5 5 17 17 3 3 3 4 4 4 17 17 17 9 9 10 10 2 2 2 4 4 4 10 10 10 2 2 2 4 4 4 9 9 9 2 2 2 3 3 3 18 18 18 2 2 2 7 7 7 19 19 19 2 2 2 6 6 6 19 19 19 5 5 5 14 14 14 20 20 20 5 5 11 11 20 20 1 1 1 5 5 5 15 15 15 1 1 1 5 5 5 12 12 12 4 4 4 21 21 21 22 22 22 6 6 6 29 29 29 30 30 30 8 8 33 33 34 34 6 6 13 13 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 7 7 7 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 4 4 4 4 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 5 12 15 9 10 9 10 8 18 8 18 6 7 19 6 7 19 6 7 19 8 18 8 18 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 13 21 22 13 21 22 13 21 22 11 14 20 11 14 20 11 14 20 1 12 15 1 12 15 1 12 15 12 29 30 12 29 30 12 29 30 13 16 13 16 13 16 11 31 32 11 31 32 11 31 32 35 36 37 35 36 37 35 36 37 14 33 34 14 33 34 14 33 34 7 31 32 7 31 32 7 31 32 6 16 6 16 6 16 39 40 39 40 -63.0896 -177.0876 63.299 143.6324 0.7306 -4.6661 -147.5679 -0.5656 -140.8446 137.8999 -2.3791 137.4793 -103.2918 19.4625 66.9161 -173.855 -51.1007 -72.1713 47.0576 169.8119 -143.1002 1.0699 0.2289 144.399 33.8833 153.9929 -86.1816 -34.4377 85.6719 -154.5026 179.5264 -60.3641 59.4614 -37.696 83.5934 -158.7595 33.3539 154.6434 -87.7096 178.0759 -60.6346 57.0125 -65.7042 175.9936 59.2957 -137.0697 104.6282 -12.0698 76.4302 -41.8719 -158.5698 148.063 -83.4829 34.9207 23.2436 151.6977 -89.8987 -90.8248 37.6293 156.0329 124.9994 -119.0083 5.8735 -113.4504 2.5419 127.4237 0.0205 116.0128 -119.1054 -40.5586 -161.0213 76.5912 -165.8761 73.6612 -48.7262 74.4511 -46.0117 -168.3991 67.0618 -115.1442 -172.463 5.331 -52.8141 124.9799 88.0576 -32.2213 -154.6214 -27.6395 -147.9184 89.6815 -156.1255 83.5956 -38.8045 55.2078 175.429 -62.4316 175.7023 -64.0765 58.0628 -62.4493 57.772 179.9113 80.5081 -42.4118 -157.6392 -161.9417 75.1383 -40.089 -47.5024 -170.4223 74.3503 42.5458 164.0721 -76.0451 163.3225 -75.1512 44.7316 -76.5794 44.9469 164.8297 -65.3859 116.7123 58.3714 -119.5304 173.8705 -4.0314 0.8786 -179.0173 178.6155 -1.2804 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 240 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 40 40 40 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= 10440 NPrTT= 51768 LenC2= 9974 LenP2D= 33340. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 8.97D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00129 0.00437 0.00562 0.00705 0.00812 0.00829 0.00868 0.01170 0.01311 0.01359 0.01937 0.02096 0.02155 0.02196 0.02429 0.02830 0.02993 0.03152 0.03634 0.03850 0.03954 0.04199 0.04224 0.04529 0.04729 0.05037 0.05267 0.05355 0.05450 0.05577 0.05598 0.05701 0.05804 0.05849 0.05952 0.05991 0.06104 0.06268 0.06746 0.06960 0.07034 0.07294 0.08137 0.08478 0.08650 0.08942 0.09470 0.09734 0.09956 0.10948 0.11992 0.12723 0.12878 0.14075 0.15146 0.15939 0.15958 0.15996 0.16000 0.16000 0.16000 0.16000 0.16008 0.16033 0.16149 0.16428 0.16543 0.16967 0.18793 0.19297 0.19658 0.21563 0.22212 0.25134 0.25247 0.25992 0.27407 0.27885 0.28854 0.29031 0.29321 0.29735 0.29925 0.30877 0.31387 0.31812 0.32888 0.33459 0.33591 0.33911 0.33960 0.34011 0.34073 0.34082 0.34096 0.34122 0.34128 0.34178 0.34189 0.34221 0.34277 0.34338 0.34398 0.34478 0.34719 0.35009 0.35240 0.35370 0.35460 0.35715 0.35989 0.40451 0.52886 0.56698 RFO step: Lambda=-6.90584200D-08. 1 2 0.00130458 0.00000084 0.00000053 0.00000010 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 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 A81 A82 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 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 2.82648 1.87513 2.92622 2.92033 2.87643 2.07663 2.92845 2.89066 2.88773 2.88754 2.07776 2.98661 2.99792 2.09082 2.92258 2.88623 2.10529 2.92486 2.90543 2.95212 2.09439 2.08957 2.08967 2.09272 2.09350 2.08445 2.09477 2.09174 2.91667 2.08714 2.08904 2.08457 2.09268 2.88939 2.09877 2.09136 2.57322 2.08720 2.08783 2.09155 2.06879 2.07288 1.88561 2.17062 2.00425 2.08222 2.00202 1.97812 2.03413 2.11073 2.03207 2.11119 1.96581 2.10524 1.99952 2.18501 1.99276 1.96490 1.94860 2.02620 1.91999 1.84157 1.86470 1.85337 1.81224 1.97757 1.85530 2.05419 1.87945 1.87411 1.90119 1.81361 1.89216 1.83310 2.02472 1.98625 1.96906 1.89419 1.95341 1.89181 1.89889 1.85186 1.94612 1.93728 1.93895 1.87943 1.87863 1.88056 1.98224 1.92696 1.92536 1.87885 1.87250 1.87378 1.79372 1.96741 1.92982 1.98166 1.89782 1.89154 1.81783 1.92703 1.91304 1.98586 1.92723 1.89165 2.00518 1.88416 1.89819 1.91231 1.89543 1.86349 2.04559 2.14237 2.09521 1.90709 1.95200 1.94563 1.88878 1.89204 1.87645 2.13694 2.11510 2.03114 -1.12359 -3.07057 1.09415 2.55730 0.05759 -0.02069 -2.52040 -0.00856 -2.44445 2.42290 -0.01299 2.41395 -1.75768 0.34683 1.15661 -3.01502 -0.91051 -1.28392 0.82764 2.93214 -2.53073 0.02211 -0.03371 2.51912 0.58588 2.68135 -1.50972 -0.59640 1.49908 -2.69199 3.13745 -1.05026 1.04185 -0.64261 1.46954 -2.74539 0.59880 2.71096 -1.50398 3.11804 -1.05299 1.01526 -1.12123 3.06518 1.02736 -2.39502 1.79140 -0.24642 1.32736 -0.76941 -2.80723 2.58349 -1.45083 0.60340 0.36762 2.61648 -1.61247 -1.59985 0.64902 2.70325 2.27074 -2.07845 0.13084 -1.84458 0.08942 2.29870 0.13082 2.06482 -2.00908 -0.68821 -2.82818 1.33472 -2.88940 1.25382 -0.86647 1.27446 -0.86551 -2.98580 1.14441 -2.00479 -3.02091 0.11308 -0.89883 2.23516 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2.99791 2.09088 2.92260 2.88621 2.10528 2.92494 2.90558 2.95210 2.09439 2.08963 2.08969 2.09273 2.09351 2.08450 2.09478 2.09174 2.91678 2.08716 2.08902 2.08459 2.09270 2.88944 2.09882 2.09137 2.57321 2.08721 2.08779 2.09156 2.06882 2.07290 1.88580 2.17079 2.00436 2.08208 2.00226 1.97785 2.03419 2.11085 2.03211 2.11116 1.96572 2.10525 1.99975 2.18489 1.99284 1.96481 1.94828 2.02635 1.91990 1.84157 1.86502 1.85335 1.81247 1.97735 1.85520 2.05427 1.87948 1.87409 1.90118 1.81351 1.89232 1.83301 2.02466 1.98633 1.96920 1.89408 1.95320 1.89185 1.89895 1.85195 1.94613 1.93719 1.93889 1.87947 1.87868 1.88062 1.98209 1.92683 1.92541 1.87890 1.87260 1.87387 1.79366 1.96733 1.92990 1.98164 1.89781 1.89161 1.81774 1.92694 1.91317 1.98587 1.92725 1.89167 2.00539 1.88412 1.89813 1.91221 1.89540 1.86352 2.04546 2.14243 2.09527 1.90701 1.95187 1.94557 1.88889 1.89218 1.87649 2.13697 2.11508 2.03112 -1.12452 -3.07134 1.09325 2.55751 0.05769 -0.02044 -2.52025 -0.00812 -2.44419 2.42301 -0.01306 2.41413 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-0.00703 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000099 0.000011 0.007217 0.001305 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.316193e-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 1 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 15 15 15 16 16 7 38 3 4 5 17 4 9 10 8 18 6 7 19 11 14 20 12 15 13 21 22 23 24 25 26 27 28 12 29 30 31 32 14 33 34 16 35 36 37 39 40 1.4957 0.9923 1.5485 1.5454 1.5221 1.0989 1.5497 1.5297 1.5281 1.528 1.0995 1.5804 1.5864 1.1064 1.5466 1.5273 1.1141 1.5478 1.5375 1.5622 1.1083 1.1058 1.1058 1.1074 1.1078 1.103 1.1085 1.1069 1.5434 1.1045 1.1055 1.1031 1.1074 1.529 1.1106 1.1067 1.3617 1.1045 1.1048 1.1068 1.0948 1.0969 -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 A81 A82 7 3 3 4 4 5 2 2 4 4 9 2 2 3 3 8 2 2 2 6 6 7 5 5 5 11 11 14 1 1 1 5 5 12 4 4 4 13 13 21 3 3 3 23 23 24 3 3 3 26 26 27 6 6 6 12 12 29 7 7 7 11 11 31 8 8 8 14 14 33 6 6 13 7 7 7 35 35 36 14 14 39 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 38 5 17 5 17 17 9 10 9 10 10 8 18 8 18 18 6 7 19 7 19 19 11 14 20 14 20 20 5 12 15 12 15 15 13 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 12 29 30 29 30 30 11 31 32 31 32 32 14 33 34 33 34 34 13 16 16 35 36 37 36 37 37 39 40 40 108.0375 124.3671 114.8349 119.3024 114.707 113.338 116.5473 120.9362 116.4293 120.9623 112.6328 120.6213 114.5643 125.1918 114.177 112.5806 111.6468 116.0926 110.0075 105.514 106.8395 106.1901 103.8339 113.3063 106.3011 117.6966 107.6843 107.3784 108.9302 103.9125 108.4129 105.0287 116.0076 113.8038 112.8188 108.5288 111.9224 108.393 108.7985 106.1039 111.5047 110.9977 111.0936 107.6835 107.6378 107.7483 113.5741 110.4069 110.3148 107.6501 107.2861 107.3596 102.7725 112.7241 110.5705 113.5407 108.7372 108.3773 104.154 110.4107 109.6094 113.7813 110.4219 108.3833 114.8883 107.9546 108.7585 109.5674 108.6003 106.7701 117.2035 122.7485 120.0466 109.2685 111.8411 111.4765 108.2193 108.4061 107.5127 122.4374 121.1861 116.3755 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 38 38 38 5 5 17 17 5 5 17 17 3 3 3 4 4 4 17 17 17 9 9 10 10 2 2 2 4 4 4 10 10 10 2 2 2 4 4 4 9 9 9 2 2 2 3 3 3 18 18 18 2 2 2 7 7 7 19 19 19 2 2 2 6 6 6 19 19 19 5 5 5 14 14 14 20 20 20 5 5 11 11 20 20 1 1 1 5 5 5 15 15 15 1 1 1 5 5 5 12 12 12 4 4 4 21 21 21 22 22 22 6 6 6 29 29 29 30 30 30 8 8 33 33 34 34 6 6 13 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 7 7 7 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 4 4 4 4 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 5 12 15 9 10 9 10 8 18 8 18 6 7 19 6 7 19 6 7 19 8 18 8 18 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 13 21 22 13 21 22 13 21 22 11 14 20 11 14 20 11 14 20 1 12 15 1 12 15 1 12 15 12 29 30 12 29 30 12 29 30 13 16 13 16 13 16 11 31 32 11 31 32 11 31 32 35 36 37 35 36 37 35 36 37 14 33 34 14 33 34 14 33 34 7 31 32 7 31 32 7 31 32 6 16 6 16 6 16 39 40 39 -64.3772 -175.9307 62.6899 146.5224 3.2999 -1.1857 -144.4083 -0.4907 -140.0568 138.8218 -0.7443 138.3091 -100.7076 19.8716 66.269 -172.7477 -52.1685 -73.5633 47.42 167.9992 -145.0001 1.2665 -1.9314 144.3352 33.5684 153.6303 -86.5005 -34.1709 85.8909 -154.2399 179.7624 -60.1757 59.6935 -36.8191 84.1984 -157.2995 34.3088 155.3263 -86.1715 178.6504 -60.3321 58.1701 -64.242 175.622 58.8635 -137.2243 102.6396 -14.1188 76.0522 -44.0838 -160.8423 148.023 -83.1267 34.572 21.0632 149.9135 -92.3878 -91.6644 37.1859 154.8846 130.1037 -119.0862 7.4963 -105.6867 5.1233 131.7059 7.4955 118.3055 -115.1119 -39.4315 -162.0429 76.4736 -165.5503 71.8383 -49.6452 73.0212 -49.5901 -171.0736 65.57 -114.8658 -173.0853 6.4789 -51.4992 128.065 84.783 -37.7355 -157.0622 -29.5829 -152.1014 88.5719 -157.511 79.9705 -39.3561 54.6703 174.4677 -65.1301 177.5496 -62.6531 57.7491 -60.4063 59.3911 179.7933 79.1711 -43.4064 -158.8974 -160.6148 76.8077 -38.6833 -45.6557 -168.2331 76.2759 43.2713 163.5474 -74.324 165.3315 -74.3924 47.7363 -73.9437 46.3324 168.4611 -64.0736 116.3499 57.6319 -121.9446 173.9092 -5.6673 -0.3255 -179.9525 179.2267 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 196.15989999999994 AuxInfo=1/0/N:16,9,10,15,13,8,11,12,14,6,4,5,2,3,7,1/E:(2,3)/CRV:1.3,9.3/rA:40OCCCCCCCCCCCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2s3;s2;s5;s1s5;s4;s3;s3;s6;s7s11;s8;s6s13;s7;s14;s2;s4;s5;s6;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s1;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.583540 0.000000 4.225185 1.506539 0.000000 4.825054 1.509650 1.505831 0.000000 2.424653 1.505800 2.614816 2.610468 0.000000 3.406843 2.505850 3.802013 3.182178 1.554051 0.000000 1.436222 2.584973 3.619822 3.986628 1.557266 2.480203 0.000000 5.191739 2.617385 2.618115 1.498843 3.031015 3.192334 4.579849 0.000000 5.207384 2.552736 1.492345 2.555456 3.859344 5.048517 4.547939 3.859431 0.000000 3.986978 2.601260 1.491166 2.600858 3.024484 4.339628 3.905571 3.037827 2.484931 0.000000 3.074859 3.698759 5.005563 4.637242 2.422418 1.533521 2.406933 4.653017 6.197659 5.357899 0.000000 2.412451 3.577071 4.876801 4.876972 2.461397 2.389764 1.534550 5.307519 5.822293 5.297527 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0.23573 0.52092 0.24874 0.51969 0.26725 0.52153 0.26120 0.51613 0.26766 0.51529 0.27243 0.51556 0.27464 0.51913 0.25723 0.51490 0.28062 0.51344 0.26189 0.52041 0.24413 0.51761 0.25582 0.51551 0.23901 0.51789 0.27257 0.51805 0.27181 0.51868 0.27404 0.51197 0.24194 0.51661 0.27663 0.51637 0.27499 0.49951 0.17142 0.52052 0.24815 0.51903 0.25683 -2.1679 0.1875 1.0005 2.3949 -101.2612 -101.0934 -98.0011 1.0836 3.7244 -1.9392 -1.1426 -0.9748 2.1175 1.0836 3.7244 -1.9392 12.1974 14.7658 6.4761 -11.0448 4.8474 3.1452 -4.4796 1.9284 0.5436 -12.6643 -2239.5541 -1957.3395 -497.2825 -40.3004 -1.2287 -17.3356 -2.3799 1.2651 25.0721 -733.0889 -464.4106 -419.0036 -12.4892 11.7551 4.5796 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.15989999999994 AuxInfo=1/0/N:16,9,10,15,13,8,11,12,14,6,4,5,2,3,7,1/E:(2,3)/CRV:1.3,9.3/rA:40OCCCCCCCCCCCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2s3;s2;s5;s1s5;s4;s3;s3;s6;s7s11;s8;s6s13;s7;s14;s2;s4;s5;s6;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s1;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.725049 0.000000 4.464724 1.548489 0.000000 4.971684 1.545372 1.549667 0.000000 2.508682 1.522141 2.715838 2.647184 0.000000 3.421681 2.567011 3.933427 3.250953 1.580447 0.000000 1.495710 2.637769 3.730042 4.063660 1.586432 2.521079 0.000000 5.289080 2.669942 2.732335 1.528020 3.068696 3.239055 4.647124 0.000000 5.539502 2.618207 1.529670 2.617542 3.984463 5.178808 4.702227 3.989636 0.000000 4.256390 2.676918 1.528119 2.678290 3.194624 4.555214 4.046938 3.217345 2.544425 0.000000 3.028663 3.764307 5.145093 4.716524 2.461415 1.546565 2.438460 4.711813 6.343076 5.583233 0.000000 2.397078 3.626422 4.985629 4.951191 2.487119 2.414435 1.547770 5.370389 5.946076 5.466056 1.543434 0.000000 5.471848 3.272612 3.939142 2.574257 3.233429 2.608777 4.745240 1.562196 5.186596 4.549135 4.011916 5.009532 0.000000 4.443808 3.322040 4.342551 3.317188 2.596268 1.527325 3.849948 2.605529 5.714308 4.795044 2.630655 3.845103 1.528999 0.000000 2.460436 2.935619 3.749883 4.464227 2.649469 3.772099 1.537485 5.436749 4.234255 4.202657 3.819622 2.584638 5.778123 5.139484 0.000000 4.902208 4.586707 5.522611 4.575614 3.628237 2.537128 4.643416 3.620392 6.960693 5.726003 2.994517 4.441151 2.505394 1.361692 6.082318 0.000000 4.186857 1.098903 2.243837 2.239508 2.202223 2.965000 2.855318 3.528012 2.719251 3.557241 4.006759 3.615388 3.921064 3.954141 2.760116 5.258400 0.000000 5.900735 2.238259 2.237418 1.099505 3.513627 3.897782 4.836684 2.198634 2.705914 3.552686 5.385140 5.588057 2.988778 3.957577 5.061955 5.253058 2.461805 0.000000 2.411421 2.166444 2.813306 2.870212 1.106413 2.176026 2.172494 2.898258 4.255610 2.757420 2.936882 3.184747 3.268845 2.645458 3.299210 3.426686 3.099690 3.908481 0.000000 4.194490 2.584363 4.066778 3.228651 2.174256 1.114072 2.997832 3.495618 5.080893 5.009985 2.163287 2.723103 2.779989 2.142503 3.918977 3.268996 2.596672 3.573655 3.035735 0.000000 6.351075 3.574156 3.313887 2.153955 4.157404 4.295199 5.726976 1.108305 4.324690 3.739623 5.780309 6.465809 2.182067 3.508817 6.426166 4.383578 4.341068 2.429687 3.952926 4.449106 0.000000 4.835172 2.975241 2.857912 2.195261 3.015509 3.408573 4.504297 1.105753 4.274703 2.790315 4.696531 5.358230 2.185504 2.748399 5.399297 3.500084 4.004787 3.103928 2.452110 3.969847 1.769434 0.000000 6.001508 2.739358 2.191538 2.740657 4.227311 5.194851 4.935877 4.230559 1.105806 3.509413 6.385440 5.975141 5.211726 5.798892 4.406128 7.120978 2.447884 2.438053 4.729983 4.860004 4.540740 4.754926 0.000000 6.423165 3.522916 2.186386 3.103823 4.865540 6.019396 5.698969 4.267416 1.107420 2.816154 7.264803 6.972991 5.622458 6.347992 5.291792 7.552378 3.738664 3.077399 4.977248 5.955183 4.336907 4.525058 1.786938 0.000000 5.360561 3.111129 2.187906 3.525925 4.276206 5.629875 4.631920 4.879014 1.107831 2.814026 6.595882 5.960688 6.033986 6.356902 3.864041 7.565924 3.099347 3.729365 4.550285 5.586012 5.316806 5.018071 1.786749 1.789311 0.000000 3.843536 2.878071 2.213617 2.867437 2.905016 4.118894 3.859787 2.911049 3.523122 1.103045 5.070996 5.177957 4.093757 4.168828 4.395956 4.916636 3.915582 3.900426 2.136565 4.778808 3.546918 2.166620 4.380173 3.831796 3.841843 0.000000 3.954078 3.148392 2.178354 3.564929 3.510145 5.028246 3.923945 4.243982 2.808404 1.108506 5.828136 5.448544 5.469113 5.505720 3.810768 6.398403 3.863437 4.395578 3.126089 5.504932 4.834890 3.784283 3.820780 3.183417 2.623395 1.785207 0.000000 5.319028 3.566696 2.175975 3.162518 4.226381 5.484920 5.152401 3.549473 2.789326 1.106902 6.599042 6.557046 5.039980 5.525035 5.254898 6.414734 4.398995 3.867576 3.741981 5.900493 3.753627 3.130059 3.808322 2.605716 3.150270 1.779759 1.784998 0.000000 4.059668 4.598391 6.047912 5.443013 3.448906 2.220674 3.435362 5.369216 7.193530 6.598889 1.104468 2.227943 4.400860 3.034269 4.687334 3.191559 4.700665 5.976047 3.975730 2.471071 6.376280 5.475490 7.114017 8.118686 7.495991 6.092303 6.892614 7.589821 0.000000 2.780743 4.305403 5.501394 5.173722 2.834192 2.194393 2.768398 4.951838 6.817107 5.645864 1.105472 2.168048 4.325332 2.843012 4.269489 2.797464 4.751474 5.981181 2.899074 3.088158 6.010856 4.697519 7.016271 7.678137 7.035546 4.962903 5.852999 6.636736 1.792146 0.000000 2.460959 4.617882 5.879957 5.979068 3.421965 3.412336 2.191644 6.360747 6.808883 6.197436 2.229831 1.103106 6.004041 4.739425 3.009811 5.124720 4.611524 6.656035 3.937421 3.792051 7.465686 6.239444 6.895278 7.841230 6.696886 5.869556 6.035928 7.300312 2.719585 2.479308 0.000000 3.343590 3.720705 5.168365 5.056960 2.964566 2.768928 2.184578 5.668634 5.921285 5.911887 2.191188 1.107399 5.255983 4.263685 2.692416 5.018243 3.385465 5.495258 3.887042 2.612421 6.717164 5.855372 5.752697 6.989769 5.945242 5.785331 5.918231 6.981011 2.512031 3.085931 1.792675 0.000000 6.006008 3.373769 4.174451 2.678354 3.611703 2.859029 5.042628 2.177985 5.191502 5.093006 4.277412 5.167160 1.110623 2.169975 5.913638 3.234262 3.728779 2.695087 3.944379 2.574947 2.607079 3.080420 4.980906 5.662628 6.084004 4.834710 5.988419 5.584982 4.504178 4.827025 6.220761 5.177905 0.000000 6.312972 4.338338 4.841418 3.484135 4.235246 3.526531 5.727924 2.185677 6.084021 5.283760 4.776224 5.930284 1.106699 2.154550 6.832728 2.569438 5.016977 3.821539 4.103328 3.756877 2.372018 2.616542 6.144908 6.390409 6.974994 4.729058 6.259253 5.631132 5.054116 4.943687 6.870930 6.230587 1.779762 0.000000 2.650949 4.033562 4.810117 5.563918 3.582995 4.562138 2.168995 6.487334 5.215432 5.122057 4.268214 2.831626 6.757101 5.975954 1.104498 6.793004 3.817260 6.160656 4.144501 4.739110 7.496444 6.386890 5.388872 6.255348 4.706020 5.272819 4.582252 6.163463 5.055300 4.627809 2.847201 2.944878 6.905669 7.792332 0.000000 3.438582 2.849406 3.796433 4.340588 2.955120 3.851241 2.201914 5.483026 4.040276 4.609796 4.060254 2.863486 5.750598 5.260645 1.104830 6.335488 2.267261 4.712342 3.836671 3.676221 6.417764 5.664407 3.934435 5.143533 3.751418 4.934126 4.360338 5.604109 4.769829 4.744261 3.453119 2.534185 5.676757 6.846612 1.789866 0.000000 2.770967 2.886555 3.219982 4.273679 2.913288 4.316926 2.198841 5.319537 3.563110 3.475744 4.603266 3.546081 5.951995 5.508391 1.106799 6.489471 2.885734 4.910304 3.320681 4.535166 6.223277 5.197489 3.947868 4.546066 3.028961 3.847020 2.905474 4.460073 5.558945 4.933237 3.978433 3.746068 6.164212 6.984702 1.793572 1.783701 0.000000 0.992276 3.667977 4.057778 4.801276 2.699798 3.912058 2.034913 5.149000 5.100105 3.578818 3.828734 3.272038 5.603544 4.776327 2.644413 5.292018 4.256928 5.780012 2.346635 4.694306 6.141840 4.584307 5.719072 5.891333 4.859121 3.206999 3.144524 4.590037 4.905311 3.555737 3.426858 4.131158 6.207872 6.425263 2.940722 3.680381 2.534848 0.000000 4.637350 5.103145 6.140127 5.363317 3.900077 2.798444 4.565751 4.558163 7.582891 6.262864 2.644856 4.132999 3.524101 2.156820 6.077821 1.094755 5.715814 6.093154 3.709955 3.615085 5.398595 4.333943 7.763987 8.257371 8.069922 5.414887 6.789638 7.043079 2.731166 2.183960 4.614705 4.817056 4.176705 3.663122 6.634187 6.421598 6.591326 5.163029 0.000000 5.856586 5.341302 6.097143 5.049678 4.538781 3.540708 5.663494 3.839524 7.537018 6.219172 4.089532 5.535340 2.722662 2.145772 7.079945 1.096920 6.069619 5.668304 4.216368 4.180329 4.365431 3.696568 7.721301 8.004836 8.226627 5.367189 6.988983 6.760439 4.217178 3.837047 6.210462 6.097622 3.504291 2.315029 7.827018 7.327940 7.407065 6.153334 1.862442 0.000000 0.6144941 0.5319468 0.3397792 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= 206 206 207 207 207 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 10440 NPrTT= 51768 LenC2= 9925 LenP2D= 33021. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.01D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 207 207 207 207 207 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -659.812649866279 -659.944273169683 -0.131623303404 -660.233079779268 -0.288806609585 -660.237478170885 -0.004398391617 -660.241567581835 -0.004089410949 -660.241849053826 -0.000281471992 -660.241882316388 -0.000033262562 -660.241885761774 -0.000003445386 -660.242265405987 -0.000379644212 -660.242267104110 -0.000001698124 -660.242266995367 0.000000108744 -660.242267165257 -0.000000169890 -660.242267174917 -0.000000009660 -660.242267175997 -0.000000001080 -660.242267176059 -0.000000000062 -660.242267176053 0.000000000006 -660.242267176 16 6.578862363028e+02 -3.995810926676e+03 1.447209565621e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953194. IVT= 150918 IEndB= 150918 NGot= 939524096 MDV= 703135463 LenX= 703135463 LenY= 703091758 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.52899555e-01 7.37798580e-02 3.93614404e-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 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 1 1 1 1 0.027635643 -0.005282029 -0.024328110 0.018250732 -0.005336406 -0.003041092 -0.010912894 -0.007677022 0.008138988 -0.000279160 0.016755182 -0.005154697 0.000350723 0.006714067 0.017701939 0.009947658 0.007841797 -0.007173888 -0.005078025 -0.010384994 0.017635197 -0.002211925 0.011855435 0.006076261 -0.011430335 -0.006213208 0.004564709 -0.005492530 -0.004121427 -0.015010808 0.005844134 0.006844058 0.002216889 0.006965625 0.002268993 -0.005903010 0.007181655 0.005107632 -0.004401985 -0.007711974 -0.001937038 0.010291758 -0.005093058 -0.001912920 0.006890839 0.008879479 0.002776009 -0.006993054 -0.003634067 -0.007583869 0.006014208 -0.005795332 -0.002003467 0.007345174 -0.000985760 0.000129314 -0.005725799 -0.004621909 -0.001536433 0.007272724 -0.004892291 0.006434639 -0.001280068 0.001561640 -0.003738999 -0.006349554 0.000822632 0.000763136 0.006051453 -0.008175989 0.001530116 -0.001818017 -0.002036354 -0.008340332 -0.001330535 0.006246752 0.004476977 -0.001005061 -0.001049258 -0.008311134 -0.003446822 -0.006561747 0.001702087 -0.003278390 0.005922141 0.004182319 0.002113097 0.000655926 0.001765289 -0.005848723 0.000405913 -0.007705042 -0.001679500 -0.002896983 -0.003373322 0.005207677 -0.003548885 -0.001241603 0.007930377 0.004166375 0.005594441 -0.001947138 0.006164759 -0.002423971 -0.000902279 -0.003331588 0.000437957 0.006600046 -0.008634658 0.000672019 -0.001181896 -0.013009423 -0.001857168 -0.009607740 0.007207465 -0.003971793 -0.002194863 -0.000825106 0.007100709 -0.002448305 0.027635643 0.007268924 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -660.259715287015 -660.259733425894 -0.000018138879 -660.259732389966 0.000001035928 -660.259733900546 -0.000001510580 -660.259733908003 -0.000000007457 -660.259733910263 -0.000000002260 -660.259733910323 -0.000000000060 -660.259733910356 -0.000000000033 -660.259733910 8 6.567100288804e+02 -3.949650982415e+03 1.424904630266e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953194. IVT= 150918 IEndB= 150918 NGot= 939524096 MDV= 703135463 LenX= 703135463 LenY= 703091758 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= 21736 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.745512 -9.949096 -9.913360 -9.902062 -9.897379 -9.896997 -9.895846 -9.895768 -9.893407 -9.890817 -9.888872 -9.885136 -9.881877 -9.881562 -9.879020 -9.874885 -0.912579 -0.794173 -0.753924 -0.718578 -0.674262 -0.660218 -0.653985 -0.629759 -0.615657 -0.587528 -0.565814 -0.532980 -0.505344 -0.478490 -0.470885 -0.464312 -0.435886 -0.420897 -0.418790 -0.404761 -0.392745 -0.385515 -0.379560 -0.371891 -0.361527 -0.358220 -0.344820 -0.338698 -0.337349 -0.331310 -0.325496 -0.316837 -0.314054 -0.304988 -0.297511 -0.290837 -0.284866 -0.280491 -0.274649 -0.268766 -0.258932 -0.229873 -0.218982 -0.213105 -0.194761 -0.011122 0.038837 0.071628 0.078264 0.083180 0.084441 0.095970 0.106661 0.109268 0.110185 0.118531 0.121697 0.123213 0.132092 0.139815 0.143506 0.146123 0.149248 0.152497 0.160848 0.165932 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22.481379 22.541229 22.599492 22.619841 22.640540 22.647328 22.656968 22.664782 22.691220 22.696361 22.708005 22.723987 22.746763 22.765832 41.554422 29.118060 15.960906 15.958923 15.956569 15.957120 15.956314 15.956710 15.956237 15.957750 15.957081 15.956554 15.956619 15.955966 15.955366 15.956754 15.955319 2.475582 1.392467 1.420412 1.450998 1.441376 1.434695 1.441312 1.361090 1.403320 1.465413 1.426065 1.420067 1.413101 1.131818 1.372265 1.287837 1.307861 1.051276 1.073578 1.130195 1.085257 0.972636 1.152901 1.072585 1.077767 1.157829 1.091634 1.046217 1.102488 1.163902 1.139290 1.226174 1.272082 1.324528 1.457988 1.380339 1.277558 1.240148 1.376918 1.335504 1.744526 1.452644 1.380494 1.804072 1.646560 1.382423 1.206936 1.398693 1.115718 1.151361 1.429982 1.196391 1.128978 1.117445 1.151547 1.234527 1.154377 1.075465 1.135679 1.022071 1.288414 1.104756 1.328619 1.140639 1.301791 1.291067 1.086919 1.276381 1.240232 1.227031 1.202406 1.178135 1.230327 1.128758 1.282363 1.293865 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57.376036 57.381409 57.384162 57.399987 57.395019 105.846823 6.567100288804D+02 PT2571.700S 2017-06-20T04:27:19.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 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 H H H H -0.444938 -0.249890 0.305680 -0.248708 -0.274185 -0.189200 0.341583 -0.465391 -0.765885 -0.789616 -0.540163 -0.518877 -0.583350 0.547850 -0.800004 -0.807899 0.254852 0.252222 0.243650 0.230345 0.213064 0.217261 0.216215 0.212278 0.209807 0.223632 0.204483 0.224670 0.235454 0.226569 0.245486 0.209545 0.210138 0.207285 0.246094 0.206757 0.208642 0.329068 0.231336 0.224138 0.00000 -9.89700 -9.89585 -9.89577 -9.89341 -9.89082 -9.88887 -9.88514 -9.88188 -9.88156 -9.87902 -9.87488 -0.91258 -0.79417 -0.75392 -0.71858 -0.67426 -0.66022 -0.65399 -0.62976 -0.61566 -0.58753 -0.56581 -0.53298 -0.50534 -0.47849 -0.47089 -0.46431 -0.43589 -0.42090 -0.41879 -0.40476 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.74551 -9.94910 -9.91336 -9.90206 -9.89738 -9.89700 -9.89585 -9.89577 -9.89341 -9.89082 -9.88887 -9.88514 -9.88188 -9.88156 -9.87902 -9.87488 -0.91258 -0.79417 -0.75392 -0.71858 -0.67426 -0.66022 -0.65399 -0.62976 -0.61566 -0.58753 -0.56581 -0.53298 -0.50534 -0.47849 -0.47089 -0.46431 -0.43589 -0.42090 -0.41879 -0.40476 -0.39274 -0.38551 -0.37956 -0.37189 -0.36153 -0.35822 -0.34482 -0.33870 -0.33735 -0.33131 -0.32550 -0.31684 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-0.02871 -0.06254 -0.00316 0.00409 0.03151 0.06433 0.10309 0.02562 -0.00146 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13239 0.85940 0.94610 0.93015 1.10703 1.33537 0.98364 0.36985 0.53099 0.26764 1.17424 0.81410 0.72600 0.55061 0.85048 0.89323 0.90229 0.03164 0.09157 0.19556 1.17429 0.81411 0.72826 0.44917 0.85479 0.87567 0.86042 -0.00992 0.06973 -0.08976 1.17426 0.81416 0.72446 0.55103 0.90460 0.82695 0.90345 0.15760 0.00170 0.15228 1.17435 0.81385 0.72062 0.65639 0.86261 0.84387 0.90682 0.04351 0.03768 0.17174 1.17433 0.81396 0.72256 0.62773 0.85996 0.86528 0.89529 0.02571 0.02854 0.17755 1.17456 0.81381 0.74339 0.49645 0.88836 0.87810 0.70581 0.07139 -0.02428 -0.05948 1.17430 0.81417 0.72453 0.65239 0.87363 0.88443 0.89971 0.10725 0.14631 0.17593 1.17426 0.81427 0.72645 0.70905 0.89272 0.90935 0.90419 0.18329 0.21932 0.21654 1.17424 0.81427 0.72456 0.71781 0.92360 0.91585 0.87117 0.23900 0.22534 0.15705 1.17427 0.81417 0.72170 0.64657 0.88502 0.85296 0.92872 0.16927 0.10207 0.22153 1.17429 0.81410 0.72541 0.63738 0.87191 0.88609 0.90676 0.14424 0.14200 0.19403 1.17429 0.81415 0.72290 0.69616 0.85842 0.89767 0.90841 0.11093 0.16849 0.21478 1.17450 0.81394 0.75834 0.38456 0.87787 0.87477 0.78585 -0.09636 -0.17187 0.06313 1.17424 0.81423 0.72602 0.71079 0.91045 0.89476 0.91092 0.20115 0.19901 0.23722 1.17440 0.81417 0.74410 0.65711 0.90341 0.90800 0.81529 0.22807 0.27739 0.26039 0.51861 0.25592 0.51784 0.25380 0.51512 0.26119 0.51493 0.26369 0.51432 0.27682 0.51523 0.28021 0.51211 0.27463 0.50987 0.27702 0.50999 0.27872 0.51364 0.27382 0.50961 0.28540 0.50927 0.27142 0.51537 0.25452 0.51286 0.26410 0.51190 0.24572 0.51354 0.28841 0.51224 0.28414 0.51438 0.28281 0.50857 0.25387 0.51127 0.28137 0.51084 0.27841 0.49097 0.18569 0.51522 0.25827 0.51396 0.26894 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 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 H H H H -0.462549 -0.229734 0.273244 -0.210484 -0.231460 -0.190899 0.311874 -0.452656 -0.749438 -0.762887 -0.516278 -0.496201 -0.566201 0.535278 -0.778779 -0.782321 0.225472 0.228361 0.223691 0.221380 0.208860 0.204560 0.213263 0.213116 0.211286 0.212545 0.204993 0.219317 0.230110 0.223048 0.242381 0.198053 0.203615 0.202808 0.237567 0.207358 0.210750 0.323340 0.226508 0.217107 0.00000 -9.14010811e-01 2.48067862e-02 3.44733252e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3232 0.0631 0.8762 2.4837 -102.0850 -100.5066 -97.9888 1.6188 3.4350 -1.8180 -1.8915 -0.3132 2.2047 1.6188 3.4350 -1.8180 3.9741 12.2123 3.4150 -11.5832 5.0660 4.5943 -5.2979 -0.9524 -0.7136 -12.5648 -2379.2805 -1983.8798 -506.6937 -37.1180 8.2083 -30.3959 -11.3508 2.5924 23.3203 -765.6252 -497.2710 -424.3019 -19.2372 10.4861 -0.0852 0 -660.2597339 8.097E-9 2.982E-5 -1.4062822,-0.2328269,1.6391091,1.2035406,2.5538034,-1.3516189 C01[X(C15H24O1)] -0.9140108 0.0248068 0.3447333 @ 0.000001566 0.000053308 0.000110767 -0.000064077 0.000068149 -0.000015328 0.000033143 -0.000017438 0.000023002 0.000010052 -0.000071951 0.000014018 0.000025480 0.000025406 0.000042878 0.000000200 -0.000017368 0.000010194 0.000045884 -0.000038554 -0.000159489 0.000006498 0.000084367 0.000004946 -0.000028719 -0.000039627 0.000013186 -0.000041136 -0.000009351 -0.000089580 0.000012527 0.000012396 -0.000002388 0.000037670 0.000033655 0.000033751 -0.000019477 -0.000015721 -0.000017035 0.000004917 0.000013453 0.000027730 -0.000034380 -0.000056629 0.000017223 -0.000007787 0.000001970 0.000022956 0.000023514 -0.000025429 0.000008009 -0.000017039 -0.000001303 0.000009127 -0.000011572 -0.000002367 -0.000024558 -0.000014686 0.000000516 0.000003665 -0.000009532 -0.000018565 0.000013900 -0.000008764 -0.000021983 -0.000006209 0.000003715 -0.000013149 -0.000005977 0.000007791 -0.000011659 -0.000016565 0.000013929 -0.000015368 -0.000015805 0.000023416 0.000006683 0.000012778 0.000002574 -0.000004073 0.000007049 0.000007904 0.000000427 0.000000780 -0.000004788 0.000010520 0.000011040 -0.000006179 0.000018104 0.000001961 0.000000449 0.000001949 -0.000011076 0.000006592 0.000001381 0.000001884 -0.000016034 -0.000010075 0.000021056 -0.000011633 -0.000000997 0.000009448 0.000025558 0.000009570 -0.000012736 0.000014407 0.000009658 -0.000018069 0.000013211 0.000010170 -0.000013187 -0.000006710 0.000000594 -0.000032131 -0.000002101 0.000014448 0.000008929 -0.000016383 0.000014885 0.000009852 196.15989999999994 AuxInfo=1/0/N:16,9,10,15,13,8,11,12,14,6,4,5,2,3,7,1/E:(2,3)/CRV:1.3,9.3/rA:40OCCCCCCCCCCCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2s3;s2;s5;s1s5;s4;s3;s3;s6;s7s11;s8;s6s13;s7;s14;s2;s4;s5;s6;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s1;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000092231 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C15H24O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 196.15989999999994 0 1 AuxInfo=1/0/N:16,9,10,15,13,8,11,12,14,6,4,5,2,3,7,1/E:(2,3)/CRV:1.3,9.3/rA:40OCCCCCCCCCCCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2s3;s2;s5;s1s5;s4;s3;s3;s6;s7s11;s8;s6s13;s7;s14;s2;s4;s5;s6;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s1;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22148.inp" -scrdir="/scratch/" chk=000092231-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000092231 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 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 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000631 0.000137 0.045417 0.015765 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.271461e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1207.7765989877 208 480 208 61 61 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 40 40 40 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 0 196.15989999999994 AuxInfo=1/0/N:16,9,10,15,13,8,11,12,14,6,4,5,2,3,7,1/E:(2,3)/CRV:1.3,9.3/rA:40OCCCCCCCCCCCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2s3;s2;s5;s1s5;s4;s3;s3;s6;s7s11;s8;s6s13;s7;s14;s2;s4;s5;s6;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s1;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.725049 0.000000 4.464723 1.548489 0.000000 4.971683 1.545372 1.549667 0.000000 2.508681 1.522142 2.715838 2.647184 0.000000 3.421680 2.567011 3.933427 3.250953 1.580447 0.000000 1.495709 2.637769 3.730041 4.063660 1.586431 2.521079 0.000000 5.289080 2.669942 2.732335 1.528020 3.068696 3.239056 4.647124 0.000000 5.539502 2.618207 1.529669 2.617542 3.984464 5.178809 4.702228 3.989635 0.000000 4.256389 2.676918 1.528118 2.678290 3.194624 4.555214 4.046938 3.217344 2.544424 0.000000 3.028663 3.764307 5.145092 4.716524 2.461415 1.546564 2.438460 4.711813 6.343076 5.583233 0.000000 2.397077 3.626422 4.985629 4.951191 2.487118 2.414435 1.547770 5.370389 5.946077 5.466055 1.543435 0.000000 5.471847 3.272612 3.939142 2.574257 3.233429 2.608777 4.745240 1.562196 5.186596 4.549135 4.011915 5.009532 0.000000 4.443808 3.322040 4.342551 3.317189 2.596268 1.527326 3.849948 2.605530 5.714308 4.795043 2.630655 3.845103 1.528999 0.000000 2.460435 2.935619 3.749883 4.464228 2.649468 3.772098 1.537485 5.436749 4.234256 4.202657 3.819622 2.584637 5.778123 5.139484 0.000000 4.902207 4.586707 5.522611 4.575614 3.628237 2.537129 4.643417 3.620392 6.960693 5.726003 2.994517 4.441151 2.505394 1.361692 6.082318 0.000000 4.186857 1.098903 2.243836 2.239508 2.202224 2.965000 2.855318 3.528012 2.719251 3.557240 4.006759 3.615388 3.921064 3.954141 2.760116 5.258401 0.000000 5.900735 2.238259 2.237418 1.099505 3.513628 3.897782 4.836684 2.198634 2.705914 3.552686 5.385140 5.588057 2.988779 3.957577 5.061955 5.253058 2.461805 0.000000 2.411420 2.166445 2.813306 2.870213 1.106412 2.176026 2.172493 2.898258 4.255611 2.757420 2.936882 3.184747 3.268845 2.645458 3.299209 3.426686 3.099690 3.908481 0.000000 4.194490 2.584363 4.066778 3.228650 2.174256 1.114072 2.997832 3.495618 5.080893 5.009985 2.163287 2.723103 2.779989 2.142504 3.918977 3.268997 2.596672 3.573655 3.035735 0.000000 6.351074 3.574156 3.313888 2.153955 4.157404 4.295200 5.726976 1.108306 4.324689 3.739623 5.780309 6.465809 2.182068 3.508817 6.426166 4.383578 4.341068 2.429687 3.952926 4.449106 0.000000 4.835170 2.975241 2.857912 2.195261 3.015509 3.408573 4.504297 1.105753 4.274703 2.790314 4.696530 5.358230 2.185504 2.748399 5.399296 3.500084 4.004786 3.103928 2.452110 3.969846 1.769434 0.000000 6.001507 2.739358 2.191538 2.740656 4.227311 5.194850 4.935876 4.230558 1.105806 3.509412 6.385439 5.975141 5.211726 5.798892 4.406129 7.120978 2.447884 2.438053 4.729983 4.860004 4.540739 4.754926 0.000000 6.423164 3.522916 2.186386 3.103824 4.865541 6.019396 5.698969 4.267416 1.107419 2.816155 7.264803 6.972991 5.622458 6.347992 5.291793 7.552379 3.738664 3.077399 4.977248 5.955183 4.336907 4.525059 1.786938 0.000000 5.360560 3.111129 2.187906 3.525925 4.276206 5.629875 4.631920 4.879014 1.107831 2.814026 6.595882 5.960687 6.033987 6.356902 3.864041 7.565924 3.099347 3.729366 4.550285 5.586012 5.316807 5.018071 1.786749 1.789311 0.000000 3.843536 2.878071 2.213617 2.867438 2.905016 4.118894 3.859787 2.911049 3.523122 1.103045 5.070996 5.177957 4.093757 4.168828 4.395956 4.916636 3.915582 3.900426 2.136566 4.778808 3.546918 2.166620 4.380173 3.831796 3.841843 0.000000 3.954078 3.148393 2.178354 3.564930 3.510146 5.028247 3.923945 4.243983 2.808404 1.108507 5.828137 5.448544 5.469113 5.505721 3.810768 6.398404 3.863437 4.395579 3.126090 5.504933 4.834890 3.784283 3.820779 3.183418 2.623396 1.785208 0.000000 5.319028 3.566697 2.175976 3.162519 4.226382 5.484921 5.152401 3.549474 2.789326 1.106903 6.599042 6.557046 5.039980 5.525036 5.254898 6.414735 4.398996 3.867577 3.741982 5.900494 3.753627 3.130060 3.808322 2.605717 3.150270 1.779760 1.784998 0.000000 4.059667 4.598390 6.047911 5.443013 3.448905 2.220673 3.435362 5.369216 7.193530 6.598888 1.104467 2.227943 4.400859 3.034269 4.687333 3.191559 4.700664 5.976046 3.975729 2.471071 6.376280 5.475489 7.114016 8.118686 7.495990 6.092302 6.892614 7.589821 0.000000 2.780743 4.305403 5.501394 5.173722 2.834191 2.194392 2.768397 4.951838 6.817107 5.645864 1.105473 2.168048 4.325332 2.843012 4.269488 2.797464 4.751474 5.981181 2.899073 3.088159 6.010856 4.697518 7.016271 7.678138 7.035546 4.962903 5.852999 6.636736 1.792147 0.000000 2.460959 4.617882 5.879956 5.979068 3.421965 3.412335 2.191644 6.360746 6.808882 6.197436 2.229832 1.103106 6.004041 4.739426 3.009810 5.124721 4.611524 6.656034 3.937421 3.792052 7.465686 6.239443 6.895278 7.841230 6.696885 5.869556 6.035928 7.300312 2.719585 2.479309 0.000000 3.343591 3.720705 5.168364 5.056960 2.964566 2.768928 2.184579 5.668635 5.921285 5.911887 2.191188 1.107400 5.255983 4.263685 2.692416 5.018244 3.385465 5.495258 3.887042 2.612421 6.717164 5.855372 5.752697 6.989769 5.945242 5.785332 5.918232 6.981011 2.512031 3.085932 1.792675 0.000000 6.006007 3.373768 4.174451 2.678354 3.611703 2.859029 5.042628 2.177985 5.191501 5.093005 4.277412 5.167161 1.110624 2.169975 5.913638 3.234262 3.728779 2.695086 3.944380 2.574946 2.607079 3.080421 4.980905 5.662627 6.084004 4.834710 5.988420 5.584982 4.504178 4.827025 6.220761 5.177905 0.000000 6.312971 4.338338 4.841418 3.484134 4.235246 3.526531 5.727923 2.185677 6.084021 5.283759 4.776223 5.930284 1.106699 2.154550 6.832728 2.569438 5.016977 3.821539 4.103328 3.756877 2.372017 2.616541 6.144907 6.390409 6.974995 4.729057 6.259253 5.631133 5.054116 4.943687 6.870930 6.230587 1.779762 0.000000 2.650949 4.033563 4.810116 5.563918 3.582995 4.562138 2.168996 6.487334 5.215432 5.122057 4.268215 2.831626 6.757101 5.975954 1.104498 6.793005 3.817260 6.160657 4.144502 4.739111 7.496444 6.386889 5.388872 6.255348 4.706019 5.272820 4.582252 6.163463 5.055300 4.627810 2.847201 2.944878 6.905670 7.792332 0.000000 3.438582 2.849407 3.796432 4.340589 2.955120 3.851241 2.201915 5.483027 4.040277 4.609796 4.060255 2.863487 5.750599 5.260646 1.104830 6.335489 2.267262 4.712342 3.836671 3.676221 6.417764 5.664407 3.934435 5.143533 3.751418 4.934126 4.360338 5.604109 4.769829 4.744262 3.453119 2.534185 5.676757 6.846612 1.789866 0.000000 2.770967 2.886555 3.219980 4.273679 2.913288 4.316926 2.198842 5.319537 3.563110 3.475743 4.603266 3.546081 5.951994 5.508391 1.106799 6.489471 2.885733 4.910304 3.320680 4.535166 6.223276 5.197488 3.947867 4.546065 3.028960 3.847020 2.905474 4.460073 5.558944 4.933237 3.978432 3.746068 6.164211 6.984701 1.793573 1.783701 0.000000 0.992277 3.667977 4.057777 4.801276 2.699798 3.912058 2.034913 5.148999 5.100105 3.578818 3.828735 3.272038 5.603544 4.776327 2.644413 5.292018 4.256928 5.780012 2.346635 4.694306 6.141839 4.584306 5.719072 5.891333 4.859120 3.206998 3.144524 4.590036 4.905310 3.555737 3.426859 4.131158 6.207872 6.425263 2.940724 3.680381 2.534849 0.000000 4.637349 5.103145 6.140127 5.363317 3.900077 2.798444 4.565750 4.558163 7.582891 6.262863 2.644856 4.132999 3.524101 2.156820 6.077820 1.094755 5.715814 6.093154 3.709955 3.615085 5.398595 4.333943 7.763986 8.257371 8.069922 5.414887 6.789638 7.043079 2.731166 2.183960 4.614705 4.817057 4.176706 3.663123 6.634188 6.421598 6.591326 5.163028 0.000000 5.856586 5.341302 6.097144 5.049678 4.538782 3.540709 5.663494 3.839525 7.537018 6.219172 4.089532 5.535340 2.722661 2.145772 7.079945 1.096920 6.069619 5.668304 4.216369 4.180329 4.365432 3.696568 7.721300 8.004837 8.226628 5.367189 6.988984 6.760440 4.217178 3.837047 6.210463 6.097623 3.504292 2.315029 7.827019 7.327941 7.407066 6.153334 1.862443 0.000000 C15H24O 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 0 196.15989999999994 AuxInfo=1/0/N:16,9,10,15,13,8,11,12,14,6,4,5,2,3,7,1/E:(2,3)/CRV:1.3,9.3/rA:40OCCCCCCCCCCCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2s3;s2;s5;s1s5;s4;s3;s3;s6;s7s11;s8;s6s13;s7;s14;s2;s4;s5;s6;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s1;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6144942 0.5319468 0.3397792 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= 10440 NPrTT= 51768 LenC2= 9925 LenP2D= 33021. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.01D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 207 207 207 207 207 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -659.865107354919 -659.983059443580 -0.117952088661 -660.247817268322 -0.264757824742 -660.254601476572 -0.006784208251 -660.259503633110 -0.004902156538 -660.259644735006 -0.000141101895 -660.259656726038 -0.000011991033 -660.259660155487 -0.000003429448 -660.259615030033 0.000045125453 -660.259615867827 -0.000000837794 -660.259615724952 0.000000142875 -660.259615969635 -0.000000244683 -660.259615979355 -0.000000009720 -660.259615980665 -0.000000001310 -660.259615980701 -0.000000000036 -660.259615980725 -0.000000000025 -660.259615981 16 6.567105293028e+02 -3.949651799052e+03 1.424905054781e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953546. IVT= 151270 IEndB= 151270 NGot= 939524096 MDV= 703135111 LenX= 703135111 LenY= 703091406 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= 21736 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523484 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240813816. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 8.97D-15 1.00D-09 XBig12= 1.81D+02 5.44D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 8.97D-15 1.00D-09 XBig12= 2.62D+01 1.33D+00. 120 vectors produced by pass 2 Test12= 8.97D-15 1.00D-09 XBig12= 7.42D-02 2.75D-02. 120 vectors produced by pass 3 Test12= 8.97D-15 1.00D-09 XBig12= 1.26D-05 4.85D-04. 51 vectors produced by pass 4 Test12= 8.97D-15 1.00D-09 XBig12= 1.17D-09 2.28D-06. 3 vectors produced by pass 5 Test12= 8.97D-15 1.00D-09 XBig12= 4.89D-14 1.52D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 534 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 176.911 -8.532 164.459 -4.159 5.251 130.014 275.199 -12.947 252.627 -17.409 8.640 242.696 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3362.800S 2017-06-20T04:41:38.000+02:00 -18.74551 -9.94909 -9.91334 -9.90205 -9.89737 -9.89698 -9.89583 -9.89574 -9.89341 -9.89082 -9.88887 -9.88514 -9.88187 -9.88156 -9.87902 -9.87487 -0.91258 -0.79416 -0.75392 -0.71858 -0.67426 -0.66022 -0.65398 -0.62975 -0.61566 -0.58753 -0.56581 -0.53297 -0.50534 -0.47848 -0.47088 -0.46430 -0.43588 -0.42090 -0.41878 -0.40476 -0.39275 -0.38551 -0.37956 -0.37189 -0.36152 -0.35822 -0.34482 -0.33870 -0.33735 -0.33131 -0.32549 -0.31684 -0.31405 -0.30499 -0.29751 -0.29084 -0.28486 -0.28049 -0.27465 -0.26876 -0.25893 -0.22986 -0.21897 -0.21310 -0.19475 -0.01111 0.03885 0.07163 0.07828 0.08319 0.08445 0.09598 0.10667 0.10927 0.11019 0.11853 0.12169 0.12320 0.13209 0.13981 0.14351 0.14612 0.14925 0.15250 0.16086 0.16593 0.16966 0.17361 0.17556 0.18485 0.18769 0.19335 0.20019 0.20384 0.20804 0.21210 0.21649 0.21922 0.22248 0.22669 0.22901 0.24499 0.25238 0.25518 0.26144 0.26358 0.27535 0.28316 0.30018 0.30525 0.31539 0.32009 0.32723 0.33400 0.34974 0.35651 0.36320 0.37283 0.37409 0.38565 0.38988 0.40430 0.40776 0.41364 0.42204 0.43011 0.43739 0.44769 0.44954 0.46016 0.46623 0.48233 0.48895 0.49987 0.50410 0.51512 0.52369 0.52491 0.54067 0.55286 0.57374 0.57837 0.58263 0.58927 0.61206 0.62612 0.64724 0.65556 0.66791 0.67756 0.74045 0.76593 0.78785 0.83358 0.84881 0.86756 0.88078 0.89541 0.91574 0.92637 0.93577 0.95993 0.96985 0.99108 0.99857 1.00028 1.01837 1.05234 1.05435 1.05729 1.06687 1.08326 1.09842 1.11622 1.12897 1.13235 1.14384 1.15966 1.16482 1.17514 1.18575 1.20257 1.21929 1.23597 1.24758 1.28995 1.29671 1.32453 1.32749 1.35654 1.38832 1.44342 1.49401 1.50836 1.60089 1.76401 22.40159 22.48139 22.54123 22.59949 22.61984 22.64055 22.64733 22.65697 22.66479 22.69123 22.69637 22.70801 22.72399 22.74677 22.76585 41.55443 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 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 H H H H -0.462496 -0.229595 0.273521 -0.210237 -0.231144 -0.190636 0.311561 -0.452675 -0.749664 -0.763057 -0.516475 -0.496092 -0.566604 0.535524 -0.778715 -0.782409 0.225351 0.228210 0.223604 0.221218 0.208880 0.204589 0.213282 0.213143 0.211296 0.212564 0.204985 0.219348 0.230129 0.223129 0.242374 0.198014 0.203703 0.202862 0.237515 0.207310 0.210706 0.323344 0.226538 0.217100 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 O C C C C C C C C C C C C C C C -0.139152 -0.004243 0.273521 0.017973 -0.007540 0.030582 0.311561 -0.039207 -0.111943 -0.126160 -0.063217 -0.055704 -0.160040 0.535524 -0.123183 -0.338771 0.00000 9.11206402e-01 9.47059106e-02 -3.40726931e-01 1.76910684e+02 -8.53160892e+00 1.64458613e+02 -4.15908717e+00 5.25092190e+00 1.30013829e+02 -16.7466 -13.7642 -0.0007 0.0005 0.0006 14.3976 37.7950 56.8061 103.5988 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.5159 56.7703 103.5443 138.6488 143.8596 171.6955 174.6802 192.1522 216.9702 221.4678 259.7326 267.1762 279.6751 298.8311 308.5962 328.7144 336.8467 368.4983 388.7847 409.5443 451.9682 457.3337 478.3540 500.8273 520.6648 572.4276 577.8329 635.3423 697.3836 715.7407 748.6357 763.9138 824.4029 842.5013 859.6643 871.7295 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