Gaussian 09 GINC-KIMIK2032 CBGUSER 000251444 EM64L-G09RevD.01 9-Feb-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 208.17059999999992 0 1 AuxInfo=1/0/N:12,10,11,7,8,4,5,13,14,15,16,6,2,9,17,3,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,14.3,15.3/rA:41OCCCCCCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;s4s6;s5s6;s3;s3;s3;s6;s9;s9;s13;s14;s1s15s16;s2;s4;s4;s5;s5;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8111.inp" -scrdir="/scratch/" chk=000251444.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000251444 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 41 3 4 5 18 9 10 11 7 19 20 8 21 22 7 8 12 23 24 25 26 27 13 14 28 29 30 31 32 33 34 35 36 15 37 16 38 17 39 17 40 1.3773 0.9867 1.5669 1.5425 1.5421 1.1183 1.5319 1.5456 1.5394 1.5339 1.1063 1.1069 1.5346 1.1055 1.1066 1.542 1.5423 1.533 1.1177 1.1061 1.1053 1.1051 1.106 1.4057 1.4055 1.0949 1.0959 1.0941 1.0953 1.096 1.0956 1.095 1.0952 1.0952 1.3961 1.0912 1.394 1.0907 1.4009 1.0841 1.4025 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 3 3 3 4 4 5 2 2 2 9 9 10 2 2 2 7 7 19 2 2 2 8 8 21 7 7 7 8 8 12 4 4 4 6 6 24 5 5 5 6 6 26 3 3 13 3 3 3 28 28 29 3 3 3 31 31 32 6 6 6 34 34 35 9 9 15 9 9 16 13 13 17 14 14 17 1 1 15 1 2 2 2 2 2 2 3 3 3 3 3 3 4 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 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 41 4 5 18 5 18 18 9 10 11 10 11 11 7 19 20 19 20 20 8 21 22 21 22 22 8 12 23 12 23 23 6 24 25 24 25 25 6 26 27 26 27 27 13 14 14 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 15 37 37 16 38 38 17 39 39 17 40 40 15 16 16 111.9822 111.7328 112.5101 107.3172 109.6574 107.7596 107.6405 108.1453 110.0101 110.9882 108.0782 111.8801 107.6967 111.2476 110.0084 110.0372 109.8798 109.5352 105.9969 111.1213 110.2216 110.0401 109.5103 109.69 106.1329 110.0684 110.7434 108.3786 110.7187 108.3772 108.4762 111.2269 109.9072 109.7802 109.9411 109.9476 105.9001 111.1411 109.8138 109.9669 109.9332 109.8919 105.9638 119.1912 122.2915 118.5137 111.519 110.8243 112.2136 107.3156 107.2573 107.4683 111.431 111.0978 111.8739 107.0895 108.2203 106.8893 111.3554 111.8211 111.3086 107.3905 107.385 107.3453 121.5583 119.7988 118.6428 121.3741 120.437 118.1887 118.171 120.6001 121.2289 118.4202 121.769 119.8108 122.6378 115.4016 121.9605 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 41 41 4 4 4 5 5 5 18 18 18 3 3 3 5 5 5 18 18 18 3 3 3 4 4 4 18 18 18 2 2 10 10 11 11 2 2 2 9 9 9 11 11 11 2 2 2 9 9 9 10 10 10 2 2 2 19 19 19 20 20 20 2 2 2 21 21 21 22 22 22 8 8 8 12 12 12 23 23 23 7 7 7 12 12 12 23 23 23 7 7 7 8 8 8 23 23 23 3 3 14 14 3 3 13 13 9 9 37 37 9 9 38 38 13 13 39 39 14 14 40 40 1 1 2 2 2 2 2 2 2 2 2 2 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 3 3 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 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 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 15 16 9 10 11 9 10 11 9 10 11 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 13 14 13 14 13 14 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 6 24 25 6 24 25 6 24 25 6 26 27 6 26 27 6 26 27 4 24 25 4 24 25 4 24 25 5 26 27 5 26 27 5 26 27 34 35 36 34 35 36 34 35 36 15 37 15 37 16 38 16 38 17 39 17 39 17 40 17 40 1 16 1 16 1 15 1 15 0.1276 -179.9942 58.2833 176.1154 -64.7934 -177.8547 -60.0226 59.0687 -59.6368 58.1953 177.2866 -177.7411 60.2621 -56.1604 56.8058 -65.1911 178.3865 -60.0864 177.9168 61.4943 178.0243 56.4341 -60.2817 -56.97 -178.5602 64.724 59.997 -61.5933 -178.309 67.35 -111.9508 -51.7131 128.9861 -170.1165 10.5827 70.1395 -170.3709 -50.2233 -171.9868 -52.4972 67.6503 -50.9462 68.5434 -171.309 178.6447 -62.0268 57.3434 57.7465 177.0751 -63.5548 -60.8836 58.445 177.8151 -57.0627 64.9285 -178.9755 65.0087 -173.0001 -56.904 -178.9356 -56.9444 59.1517 57.429 179.2893 -64.4834 179.4338 -58.706 57.5214 -64.4691 57.3912 173.6186 55.9938 -65.9777 177.8093 178.7536 56.7821 -59.431 -62.3699 175.6586 59.4456 -56.1812 -177.972 65.7748 -178.9555 59.2537 -56.9995 62.1833 -59.6074 -175.8607 178.6845 -61.1673 58.8912 -58.9342 61.2141 -178.7274 59.8669 -179.9848 -59.9263 -179.8099 0.1793 -0.4825 179.5066 179.8184 0.0077 0.5131 -179.2977 0.1361 -179.8923 -179.8531 0.1184 -0.1969 179.8268 179.618 -0.3583 -179.9334 0.1962 0.0952 -179.7751 179.9543 -0.1666 -0.0689 179.8102 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 246 246 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 56374 LenC2= 10392 LenP2D= 33966. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 5.50D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00137 0.00233 0.00329 0.00352 0.00424 0.00475 0.00558 0.00617 0.01290 0.01786 0.01808 0.01970 0.01992 0.02058 0.02080 0.02087 0.02097 0.02109 0.02114 0.02125 0.03447 0.03640 0.03792 0.03835 0.04361 0.04570 0.04748 0.04780 0.04811 0.05250 0.05260 0.05389 0.05431 0.05452 0.05507 0.05516 0.05544 0.05691 0.05803 0.05987 0.06220 0.07235 0.08072 0.08108 0.08227 0.08275 0.08683 0.09096 0.12046 0.13139 0.13984 0.14961 0.15411 0.15940 0.15982 0.15996 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16029 0.16051 0.16269 0.16441 0.16745 0.19402 0.20387 0.22009 0.22998 0.24471 0.25048 0.25560 0.26506 0.27366 0.27747 0.28026 0.28236 0.28427 0.28595 0.29026 0.29352 0.29706 0.30974 0.31778 0.31959 0.32809 0.33010 0.33023 0.33080 0.33116 0.33143 0.33266 0.33298 0.34140 0.34177 0.34211 0.34219 0.34234 0.34235 0.34294 0.34347 0.34641 0.34738 0.35045 0.35382 0.35560 0.41472 0.41626 0.44710 0.45028 0.45209 0.46222 0.49837 0.51531 RFO step: Lambda=-4.14925732D-07. 1 2 3 0.00188939 0.00000173 0.00000000 0.00000119 0.00000008 0.00000008 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 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 2.66317 1.86957 2.99647 2.93235 2.93354 2.10486 2.93067 2.94953 2.93266 2.92402 2.09725 2.08982 2.92673 2.09074 2.09588 2.92783 2.92792 2.91645 2.10291 2.09994 2.09445 2.09496 2.10011 2.68575 2.68344 2.08740 2.08840 2.08899 2.08949 2.08615 2.08698 2.09096 2.09291 2.09071 2.66509 2.07111 2.66689 2.06714 2.67476 2.07560 2.66529 2.06778 1.93130 1.97759 1.99951 1.84963 1.90586 1.86223 1.85918 1.89565 1.91948 1.93725 1.88681 1.94895 1.87505 1.94603 1.91188 1.92074 1.89928 1.91884 1.86517 1.94271 1.93372 1.91514 1.90480 1.89813 1.86748 1.91625 1.95048 1.87762 1.94731 1.87791 1.89130 1.95819 1.90732 1.91979 1.89784 1.91650 1.86151 1.96214 1.91765 1.90661 1.91645 1.89712 1.86095 2.09394 2.14937 2.03988 1.94252 1.92277 1.95221 1.88211 1.88056 1.88102 1.93413 1.92464 1.96525 1.87272 1.88534 1.87839 1.94452 1.93188 1.94346 1.87951 1.88251 1.87921 2.12968 2.09185 2.06165 2.13037 2.09446 2.05836 2.08735 2.09424 2.10159 2.08847 2.11748 2.07723 2.14657 2.04600 2.09062 -0.00228 3.14027 1.02201 3.08364 -1.12701 -3.05859 -0.99696 1.07557 -1.01417 1.04746 3.11999 -3.03949 1.14033 -0.90541 0.99224 -1.11112 3.12632 -1.01074 -3.11410 1.12335 3.05593 0.93297 -1.12531 -0.98798 -3.11093 1.11397 1.01697 -1.10599 3.11891 1.08369 -2.05448 -0.99852 2.14648 -3.05752 0.08748 1.19942 -2.99696 -0.90524 -3.01668 -0.92987 1.16185 -0.91093 1.17588 -3.01558 -3.13119 -1.06021 1.03809 1.03396 3.10494 -1.07994 -1.03208 1.03890 3.13720 -0.99205 1.11430 -3.13082 1.11869 -3.05815 -1.02009 -3.12723 -1.02089 1.01718 0.98796 3.12788 -1.11955 3.12766 -1.01561 1.02014 -1.12398 1.01594 3.05169 0.94379 -1.16803 3.08442 3.11422 1.00240 -1.02833 -1.09496 3.07642 1.04568 -0.94376 -3.08435 1.16921 -3.11603 1.02656 -1.00307 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0.00062 0.00014 0.00006 0.00004 -0.00001 -0.00010 -0.00011 -0.00002 -0.00010 -0.00012 -0.00010 -0.00020 -0.00018 -0.00010 -0.00020 -0.00018 -0.00016 -0.00026 -0.00024 -0.00012 -0.00001 0.00000 -0.00009 0.00002 0.00003 -0.00004 0.00007 0.00008 -0.00006 -0.00001 0.00004 -0.00001 0.00004 0.00009 -0.00004 0.00001 0.00006 -0.00142 -0.00154 0.00030 0.00019 0.00134 0.00193 -0.00044 0.00014 -0.00014 -0.00010 -0.00003 0.00001 0.00042 0.00031 -0.00016 -0.00026 0.00021 0.00009 0.00018 0.00006 -0.00034 -0.00023 -0.00024 -0.00013 2.66287 1.86940 2.99635 2.93247 2.93360 2.10477 2.93083 2.94952 2.93262 2.92387 2.09724 2.08991 2.92654 2.09086 2.09588 2.92782 2.92793 2.91644 2.10288 2.09999 2.09452 2.09503 2.10015 2.68581 2.68349 2.08752 2.08853 2.08914 2.08955 2.08622 2.08711 2.09108 2.09301 2.09083 2.66516 2.07121 2.66698 2.06719 2.67493 2.07565 2.66544 2.06781 1.93133 1.97774 1.99959 1.84977 1.90596 1.86207 1.85882 1.89608 1.91940 1.93765 1.88589 1.94887 1.87524 1.94603 1.91198 1.92055 1.89945 1.91881 1.86512 1.94265 1.93356 1.91527 1.90492 1.89818 1.86739 1.91633 1.95043 1.87765 1.94729 1.87791 1.89126 1.95825 1.90734 1.91970 1.89790 1.91650 1.86147 1.96208 1.91761 1.90671 1.91645 1.89718 1.86091 2.09385 2.14931 2.04003 1.94260 1.92276 1.95195 1.88213 1.88080 1.88096 1.93410 1.92469 1.96536 1.87249 1.88530 1.87852 1.94449 1.93186 1.94346 1.87957 1.88244 1.87926 2.12958 2.09185 2.06175 2.13032 2.09451 2.05835 2.08735 2.09430 2.10153 2.08842 2.11758 2.07718 2.14669 2.04584 2.09066 -0.00245 3.14022 1.02006 3.08079 -1.12943 -3.06020 -0.99948 1.07350 -1.01609 1.04464 3.11761 -3.03939 1.14015 -0.90547 0.99204 -1.11161 3.12596 -1.01048 -3.11413 1.12344 3.05553 0.93256 -1.12560 -0.98803 -3.11099 1.11403 1.01659 -1.10637 3.11865 1.08428 -2.05574 -0.99757 2.14560 -3.05619 0.08698 1.19782 -2.99849 -0.90702 -3.01835 -0.93147 1.15999 -0.91309 1.17379 -3.01793 -3.12779 -1.05708 1.04149 1.03658 3.10729 -1.07732 -1.02841 1.04229 3.14087 -0.99172 1.11475 -3.13046 1.11927 -3.05745 -1.01948 -3.12663 -1.02017 1.01781 0.98811 3.12794 -1.11951 3.12765 -1.01571 1.02003 -1.12399 1.01584 3.05158 0.94369 -1.16823 3.08425 3.11412 1.00220 -1.02851 -1.09511 3.07616 1.04545 -0.94388 -3.08436 1.16921 -3.11613 1.02657 -1.00304 1.09475 -1.04573 -3.07534 3.11522 -1.07705 1.01281 -1.01497 1.07596 -3.11738 1.04936 3.14028 -1.05305 -3.13920 0.00635 0.00091 -3.13672 3.13964 -0.00149 -0.00042 -3.14155 0.00047 -3.13977 3.13816 -0.00208 -0.00145 -3.14124 3.13969 -0.00010 3.14033 -0.00237 -0.00262 3.13787 -3.13979 0.00284 0.00004 -3.14051 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000226 0.000028 0.006793 0.001889 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.423143e-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 4 5 5 5 6 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 41 3 4 5 18 9 10 11 7 19 20 8 21 22 7 8 12 23 24 25 26 27 13 14 28 29 30 31 32 33 34 35 36 15 37 16 38 17 39 17 40 1.4093 0.9893 1.5857 1.5517 1.5524 1.1138 1.5508 1.5608 1.5519 1.5473 1.1098 1.1059 1.5488 1.1064 1.1091 1.5493 1.5494 1.5433 1.1128 1.1112 1.1083 1.1086 1.1113 1.4212 1.42 1.1046 1.1051 1.1054 1.1057 1.1039 1.1044 1.1065 1.1075 1.1064 1.4103 1.096 1.4113 1.0939 1.4154 1.0984 1.4104 1.0942 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 17 3 3 3 4 4 5 2 2 2 9 9 10 2 2 2 7 7 19 2 2 2 8 8 21 7 7 7 8 8 12 4 4 4 6 6 24 5 5 5 6 6 26 3 3 13 3 3 3 28 28 29 3 3 3 31 31 32 6 6 6 34 34 35 9 9 15 9 9 16 13 13 17 14 14 17 1 1 15 1 2 2 2 2 2 2 3 3 3 3 3 3 4 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 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 41 4 5 18 5 18 18 9 10 11 10 11 11 7 19 20 19 20 20 8 21 22 21 22 22 8 12 23 12 23 23 6 24 25 24 25 25 6 26 27 26 27 27 13 14 14 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 15 37 37 16 38 38 17 39 39 17 40 40 15 16 16 110.6553 113.3073 114.5638 105.9761 109.1975 106.6979 106.5229 108.6128 109.9779 110.9961 108.1063 111.6664 107.4322 111.4992 109.5426 110.0505 108.8208 109.9412 106.8664 111.3092 110.7939 109.7295 109.137 108.7546 106.9986 109.7929 111.7545 107.5797 111.5726 107.5964 108.3633 112.1959 109.2816 109.996 108.7383 109.8075 106.6566 112.4226 109.8734 109.241 109.8046 108.6968 106.6247 119.9739 123.1496 116.8763 111.2982 110.1667 111.8533 107.8371 107.7481 107.7746 110.8178 110.274 112.6008 107.2988 108.0219 107.6238 111.4128 110.6884 111.352 107.6881 107.8599 107.6707 122.0216 119.854 118.1239 122.0609 120.0035 117.9356 119.5965 119.9911 120.4124 119.6607 121.3227 119.0165 122.9892 117.227 119.7838 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 41 41 4 4 4 5 5 5 18 18 18 3 3 3 5 5 5 18 18 18 3 3 3 4 4 4 18 18 18 2 2 10 10 11 11 2 2 2 9 9 9 11 11 11 2 2 2 9 9 9 10 10 10 2 2 2 19 19 19 20 20 20 2 2 2 21 21 21 22 22 22 8 8 8 12 12 12 23 23 23 7 7 7 12 12 12 23 23 23 7 7 7 8 8 8 23 23 23 3 3 14 14 3 3 13 13 9 9 37 37 9 9 38 38 13 13 39 39 14 14 40 1 1 2 2 2 2 2 2 2 2 2 2 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 3 3 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 17 17 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 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 15 16 9 10 11 9 10 11 9 10 11 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 13 14 13 14 13 14 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 6 24 25 6 24 25 6 24 25 6 26 27 6 26 27 6 26 27 4 24 25 4 24 25 4 24 25 5 26 27 5 26 27 5 26 27 34 35 36 34 35 36 34 35 36 15 37 15 37 16 38 16 38 17 39 17 39 17 40 17 40 1 16 1 16 1 15 1 -0.1305 179.9245 58.5569 176.6797 -64.5729 -175.2445 -57.1217 61.6257 -58.1076 60.0152 178.7625 -174.1502 65.3361 -51.8762 56.8511 -63.6626 179.1251 -57.9109 -178.4247 64.3631 175.0918 53.4553 -64.4757 -56.6069 -178.2434 63.8256 58.268 -63.3685 178.7005 62.0911 -117.7132 -57.2111 122.9845 -175.1832 5.0124 68.7215 -171.7131 -51.8664 -172.8432 -53.2778 66.569 -52.1924 67.373 -172.7802 -179.4042 -60.7458 59.4782 59.2416 177.9 -61.876 -59.1338 59.5246 179.7486 -56.84 63.8445 -179.3829 64.0962 -175.2193 -58.4467 -179.1769 -58.4924 58.2802 56.6062 179.2143 -64.1456 179.2017 -58.1903 58.4498 -64.3991 58.209 174.8491 54.0749 -66.9231 176.7245 178.4315 57.4335 -58.9189 -62.7363 176.2657 59.9133 -54.0736 -176.7205 66.9906 -178.5356 58.8175 -57.4714 62.7271 -59.9197 -176.2087 178.4922 -61.7093 58.0271 -58.1529 61.6456 -178.6179 60.1262 179.9246 -60.3389 -179.7814 0.4519 0.035 -179.7318 179.8115 -0.1958 0.0015 -180.0059 0.0344 -179.89 179.805 -0.1194 -0.1072 -179.9977 179.9 0.0094 179.9154 -0.1409 -0.1605 179.7831 -179.8768 0.1763 0.0162 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.17059999999992 AuxInfo=1/0/N:12,10,11,7,8,4,5,13,14,15,16,6,2,9,17,3,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,14.3,15.3/rA:41OCCCCCCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;s4s6;s5s6;s3;s3;s3;s6;s9;s9;s13;s14;s1s15s16;s2;s4;s4;s5;s5;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.359764 0.000000 5.700676 1.566939 0.000000 6.204483 1.542485 2.573804 0.000000 7.885879 1.542098 2.585259 2.521442 0.000000 8.609520 2.985740 4.452974 2.538393 2.537879 0.000000 7.231257 2.539098 3.936482 1.533906 2.954465 1.542012 0.000000 8.718201 2.537424 3.943267 2.953836 1.534587 1.542286 2.527565 0.000000 4.168850 2.509371 1.531857 2.969513 3.902966 5.298065 4.362526 5.044730 0.000000 6.351052 2.549790 1.545552 3.927705 3.047407 5.360690 5.086459 4.438884 2.490923 0.000000 6.441548 2.559916 1.539441 3.098069 3.054100 4.821032 4.507968 4.478887 2.544426 2.491005 0.000000 9.698869 4.393089 5.916883 3.894842 3.894611 1.532992 2.530290 2.530139 6.674541 6.740086 6.353588 0.000000 3.683859 3.104077 2.534403 3.666721 4.521792 5.801328 4.772728 5.456184 1.405736 2.950355 3.845983 7.011807 0.000000 3.627702 3.553628 2.573411 3.513633 4.908583 6.017581 4.960976 6.031823 1.405505 3.660233 2.876565 7.402142 2.416171 0.000000 2.437392 4.381402 3.834081 4.646645 5.855207 6.871308 5.662815 6.689956 2.445297 4.268923 4.983305 7.989041 1.396105 2.807742 0.000000 2.349736 4.712432 3.856955 4.522540 6.160504 7.055446 5.822710 7.171650 2.441069 4.791169 4.265233 8.336938 2.802699 1.394011 2.451432 0.000000 1.377337 5.025999 4.324904 4.988076 6.539262 7.417037 6.116984 7.437401 2.793444 5.012378 5.124639 8.586802 2.399656 2.402334 1.400907 1.402484 0.000000 6.165652 1.118349 2.179275 2.163867 2.161952 3.330628 2.758744 2.753822 2.708746 2.741016 3.504264 4.502049 2.751378 3.938885 3.983675 4.889368 4.883811 0.000000 6.626546 2.184237 2.820330 1.106293 2.806274 2.824519 2.175049 3.377693 3.351045 4.260059 2.746333 4.234083 4.348232 3.578376 5.306580 4.684449 5.424903 3.089503 0.000000 5.200849 2.185091 2.788204 1.106942 3.487949 3.495158 2.171111 3.959177 2.565485 4.198617 3.444126 4.695650 3.132028 2.887577 3.857287 3.656153 4.059678 2.505844 1.767532 0.000000 8.237801 2.186014 2.807516 3.488197 1.105480 3.493489 3.960779 2.170298 4.199687 2.659685 3.374678 4.694625 4.678546 5.344834 6.062961 6.595480 6.876497 2.506340 3.815920 4.339959 0.000000 8.289937 2.184498 2.835577 2.802790 1.106555 2.816468 3.370519 2.173410 4.238618 3.430796 2.698932 4.226320 5.124499 5.011786 6.439481 6.346117 6.939914 3.088672 2.633912 3.814621 1.768151 0.000000 8.977629 3.367682 4.619593 2.786457 2.783931 1.117739 2.171176 2.171396 5.558669 5.619886 4.618827 2.164590 6.293086 6.102482 7.381158 7.214825 7.772138 4.002243 2.613836 3.792795 3.787232 2.602495 0.000000 7.043624 2.824854 4.252997 2.175251 3.384456 2.182809 1.106095 2.819281 4.497038 5.233213 5.129673 2.750573 4.570857 5.242683 5.365619 5.954714 5.991436 2.583514 3.088833 2.487530 4.215366 4.066167 3.092938 0.000000 7.410928 3.496323 4.740791 2.173012 3.956265 2.182280 1.105275 3.490018 4.983901 6.021973 5.138471 2.771527 5.439000 5.324336 6.153804 6.049554 6.416263 3.769083 2.489917 2.499403 5.005445 4.192631 2.498770 1.764918 0.000000 9.778217 3.495249 4.751998 3.957063 2.173921 2.182217 3.489744 1.105115 5.988441 5.069396 5.096851 2.769580 6.448443 6.968449 7.722705 8.165907 8.478212 3.763145 4.203047 5.005483 2.496459 2.491291 2.499772 3.826650 4.335325 0.000000 8.632056 2.819977 4.256499 3.379075 2.176525 2.182330 2.816839 1.105975 5.190578 4.568320 5.100192 2.751245 5.311615 6.311298 6.488305 7.338675 7.394702 2.574351 4.068029 4.206812 2.491604 3.088723 3.092675 2.657955 3.825522 1.765435 0.000000 7.425365 2.890199 2.197460 4.320611 2.801210 5.310805 5.350445 4.215735 3.458916 1.094853 2.671846 6.666497 4.014789 4.541398 5.354368 5.762516 6.078467 3.228079 4.523111 4.821384 2.151547 3.030797 5.473685 5.595249 6.324464 4.625596 4.456842 0.000000 6.115808 3.506847 2.189486 4.741831 4.093250 6.385269 6.018978 5.519967 2.676576 1.095851 2.806395 7.793976 3.118467 3.604176 4.238889 4.610002 4.849094 3.700840 4.979312 4.851645 3.700175 4.342824 6.582088 6.175368 6.890242 6.133397 5.660744 1.764594 0.000000 6.327468 2.740861 2.205522 4.183057 3.286024 5.453338 5.138499 4.434392 2.819890 1.094084 3.464777 6.695326 2.746113 4.157420 4.034107 5.111843 5.037291 2.472511 4.755653 4.391861 2.789294 3.956320 5.914300 5.054840 6.133762 5.105974 4.293441 1.762510 1.765704 0.000000 6.318124 3.523698 2.191265 4.079107 4.065725 5.915320 5.542563 5.533690 2.795693 2.748087 1.095273 7.447772 4.082958 2.849101 5.076949 4.131406 5.069808 4.346592 3.717302 4.242563 4.219461 3.707335 5.694039 6.121199 6.131015 6.119509 6.110116 2.988290 2.617707 3.794641 0.000000 7.509366 2.829952 2.187672 3.519333 2.724481 4.670698 4.717356 4.158512 3.499143 2.723230 1.096044 6.173602 4.691013 3.968001 5.924448 5.358506 6.175987 3.819957 3.098092 4.131287 2.917582 2.105097 4.359745 5.404852 5.411369 4.560434 4.896109 2.442719 3.168711 3.701987 1.762523 0.000000 6.396160 2.804124 2.197017 2.750554 3.383994 4.578714 4.148577 4.595860 2.847783 3.469507 1.095576 6.087752 4.215111 2.798517 5.209124 4.126443 5.147052 3.829440 2.089326 3.039220 3.988868 2.905217 4.235883 4.912887 4.570621 5.255640 5.312777 3.699213 3.817455 4.346123 1.774907 1.760489 0.000000 10.668904 5.027072 6.507192 4.713654 4.214694 2.184412 3.492852 2.782095 7.431250 7.197054 6.831060 1.095006 7.822072 8.200310 8.881318 9.219197 9.512306 5.195307 4.934192 5.614273 4.882699 4.429468 2.510786 3.770480 3.774948 2.567201 3.087708 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6.565355 2.585753 1.551895 3.154489 3.148950 4.976890 4.597940 4.593193 2.567226 2.509151 0.000000 9.822422 4.447553 6.008485 3.941396 3.943179 1.543316 2.560220 2.557503 6.756557 6.808086 6.518493 0.000000 3.753734 3.114209 2.574378 3.668124 4.546813 5.781636 4.723303 5.436141 1.421240 3.046109 3.894272 6.968358 0.000000 3.705393 3.655378 2.613433 3.700799 5.040794 6.232225 5.144537 6.181041 1.420014 3.666676 2.913606 7.618358 2.420963 0.000000 2.482279 4.419042 3.887607 4.680714 5.901140 6.869909 5.637909 6.688842 2.476788 4.366070 5.041076 7.956198 1.410304 2.811871 0.000000 2.407101 4.820552 3.914805 4.707846 6.294393 7.258034 5.999789 7.314023 2.477020 4.824474 4.322002 8.537844 2.812547 1.411259 2.444572 0.000000 1.409290 5.130894 4.413556 5.125660 6.658786 7.540437 6.217031 7.534447 2.863077 5.108701 5.212219 8.690176 2.442161 2.439447 1.415422 1.410409 0.000000 6.262403 1.113845 2.174215 2.154474 2.152667 3.322109 2.743529 2.741509 2.709724 2.758884 3.513141 4.504991 2.721764 3.996159 3.987357 4.955146 4.951157 0.000000 6.881877 2.188999 2.906509 1.109818 2.793602 2.836927 2.175758 3.361610 3.491402 4.335773 2.849642 4.262206 4.416263 3.855957 5.411228 4.961231 5.641955 3.081239 0.000000 5.373719 2.192611 2.806552 1.105884 3.497753 3.524200 2.187328 3.975842 2.620505 4.241329 3.443812 4.742036 3.129349 3.050155 3.893960 3.831216 4.195738 2.514960 1.779571 0.000000 8.380736 2.203026 2.855801 3.503744 1.106372 3.521343 3.978649 2.178572 4.255140 2.697274 3.454496 4.731722 4.725441 5.444246 6.125931 6.702338 6.991444 2.517169 3.811828 4.360075 0.000000 8.482535 2.191425 2.925628 2.797642 1.109093 2.843604 3.370696 2.175611 4.339681 3.512406 2.845029 4.265584 5.189461 5.188660 6.524203 6.524685 7.100411 3.081034 2.602413 3.808102 1.780901 0.000000 9.168945 3.403641 4.728769 2.808260 2.813610 1.112813 2.163398 2.163662 5.675570 5.708243 4.805083 2.168477 6.306514 6.356165 7.415166 7.459084 7.933531 3.989735 2.619345 3.809657 3.810326 2.628172 0.000000 7.109232 2.831022 4.264799 2.182806 3.386695 2.177495 1.111240 2.817754 4.500962 5.240739 5.180971 2.771324 4.459236 5.364215 5.277245 6.069532 6.029994 2.551323 3.092434 2.508363 4.217886 4.058226 3.080467 0.000000 7.555719 3.521594 4.801577 2.189864 3.976990 2.189210 1.108335 3.499786 5.054331 6.078579 5.237612 2.798802 5.393360 5.538072 6.130201 6.260323 6.529795 3.758844 2.502307 2.516553 5.027049 4.196420 2.493158 1.780257 0.000000 9.909972 3.520336 4.819418 3.971440 2.189748 2.189417 3.499997 1.108605 6.053269 5.114113 5.230605 2.794616 6.442807 7.127575 7.732847 8.318568 8.585281 3.756591 4.185986 5.023588 2.503416 2.498947 2.493596 3.829900 4.347156 0.000000 8.693305 2.831086 4.278215 3.383301 2.183599 2.177061 2.817781 1.111330 5.198177 4.572705 5.177759 2.767548 5.239574 6.405997 6.432647 7.423639 7.434883 2.550319 4.051976 4.218742 2.496717 3.091745 3.080338 2.644797 3.829476 1.780177 0.000000 7.562179 2.904449 2.215576 4.353298 2.829825 5.374278 5.388259 4.250668 3.495087 1.104604 2.696906 6.733359 4.109022 4.565345 5.455610 5.811121 6.184795 3.242409 4.565483 4.846961 2.179972 3.097511 5.550366 5.602724 6.370635 4.667367 4.468047 0.000000 6.240223 3.539036 2.201553 4.800962 4.144553 6.468542 6.074287 5.569684 2.700943 1.105136 2.806938 7.874067 3.246568 3.566776 4.363990 4.609959 4.942728 3.725681 5.074431 4.899497 3.748307 4.440083 6.689545 6.188308 6.957478 6.191434 5.672918 1.785869 0.000000 6.429251 2.775915 2.223214 4.232494 3.317214 5.495064 5.170644 4.451876 2.836584 1.105446 3.492725 6.729242 2.823254 4.158045 4.112568 5.131165 5.113298 2.500790 4.825668 4.446522 2.821745 4.022855 5.972422 5.047046 6.174959 5.125706 4.274303 1.785109 1.785839 0.000000 6.448946 3.554543 2.202420 4.158001 4.155652 6.080131 5.646532 5.644371 2.821227 2.743433 1.105709 7.620664 4.151351 2.859620 5.153872 4.174249 5.162115 4.354413 3.860787 4.271205 4.287939 3.859305 5.900459 6.177096 6.253860 6.250648 6.176288 2.993596 2.586253 3.798113 0.000000 7.638779 2.833451 2.194163 3.542315 2.803227 4.811888 4.786269 4.265765 3.523876 2.737766 1.103943 6.330667 4.741910 4.012466 5.986584 5.422338 6.269285 3.819681 3.134786 4.109067 2.987795 2.239215 4.526319 5.445596 5.486447 4.692857 4.974946 2.460140 3.174302 3.730106 1.779666 0.000000 6.503295 2.858719 2.223817 2.838534 3.517926 4.795242 4.285599 4.762369 2.868499 3.502324 1.104383 6.316771 4.240319 2.852195 5.240934 4.187537 5.217944 3.861533 2.245404 3.040385 4.099945 3.081362 4.488400 5.009436 4.715366 5.443623 5.441124 3.740789 3.823165 4.390456 1.788251 1.782303 0.000000 10.808388 5.086299 6.610305 4.765517 4.266549 2.202959 3.528952 2.811751 7.526264 7.271418 7.015714 1.106489 7.796767 8.428634 8.866126 9.433055 9.631444 5.204041 4.964256 5.666407 4.919839 4.474840 2.524469 3.797915 3.810706 2.592987 3.109960 7.035592 8.355088 7.217111 8.114034 6.662375 6.877310 0.000000 9.667269 4.617026 6.201805 4.258167 4.258258 2.194571 2.832869 2.828945 6.826431 6.885197 6.946879 1.107522 6.810120 7.789744 7.728968 8.613807 8.585459 4.400694 4.818824 4.931933 4.918052 4.820194 3.098307 2.586966 3.180000 3.174137 2.581204 6.893903 7.958609 6.629303 8.025570 6.840037 6.840555 1.787624 0.000000 9.995041 5.086757 6.605468 4.265654 4.768677 2.202094 2.813261 3.526426 7.216905 7.570996 7.019018 1.106358 7.461564 7.922674 8.334300 8.754667 8.943221 5.204170 4.474269 4.932708 5.659082 4.970811 2.524881 3.111626 2.596671 3.807331 3.793556 7.565858 8.599999 7.547412 8.116292 6.908596 6.653677 1.788640 1.787320 0.000000 4.633060 2.978472 2.769643 3.810150 4.220411 5.518941 4.630165 4.974929 2.184462 2.871723 4.277757 6.604013 1.095982 3.423654 2.155766 3.908246 3.424038 2.263487 4.692573 3.506177 4.247753 5.040943 6.178780 4.205475 5.442364 5.941450 4.599167 3.844766 3.281570 2.279262 4.653137 4.934346 4.761222 7.375184 6.326313 7.214368 0.000000 4.559016 3.930943 2.836876 3.865204 5.131234 6.337861 5.374142 6.347520 2.183235 3.968821 2.517058 7.785647 3.422842 1.093883 3.905415 2.152826 3.417332 4.526760 3.700624 3.375931 5.584955 5.041538 6.269186 5.798327 5.694756 7.210901 6.748274 4.682365 3.836236 4.684593 2.328459 3.593679 2.237875 8.531611 8.104019 8.047006 4.345278 0.000000 2.748817 5.114753 4.752369 5.418897 6.533979 7.393475 6.172548 7.174588 3.465484 5.046723 6.021813 8.339645 2.178062 3.910188 1.098360 3.443019 2.187189 4.482578 6.257879 4.660656 6.692015 7.271097 8.055258 5.632356 6.673171 8.213950 6.759496 6.118776 5.073065 4.579600 6.163687 6.911343 6.266933 9.259282 7.972446 8.734066 2.476008 5.003772 0.000000 2.602863 5.731659 4.801571 5.467782 7.167310 8.033905 6.757575 8.196805 3.470718 5.750310 4.942343 9.313120 3.906707 2.189643 3.430414 1.094223 2.164201 5.961991 5.565231 4.571616 7.621825 7.284418 8.137015 6.910223 6.889366 9.185465 8.379936 6.686558 5.455186 6.147711 4.677332 6.041325 4.663126 10.214986 9.453403 9.443100 5.002297 2.492762 4.339944 0.000000 0.989334 6.830055 6.266493 6.781256 8.355997 9.033391 7.637704 9.068723 4.739963 6.798211 7.179103 10.006033 3.940796 4.422648 2.542425 3.244834 1.987087 6.439486 7.408687 5.798455 8.650914 8.910910 9.547326 7.246212 7.869295 10.145210 8.801527 7.899244 6.602371 6.590964 7.117561 8.218871 7.189838 11.001668 9.742157 10.205851 4.644852 5.363878 2.386760 3.573471 0.000000 0.8269124 0.2391095 0.2122710 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= 41 MxSgA2= 41. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 56374 LenC2= 10348 LenP2D= 33753. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 5.75D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 214 214 215 215 215 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -697.939836798648 -698.063847226395 -0.124010427747 -698.345862994455 -0.282015768060 -698.351066119343 -0.005203124888 -698.364589851400 -0.013523732056 -698.365517752037 -0.000927900638 -698.365550803201 -0.000033051164 -698.365558587957 -0.000007784756 -698.365672679513 -0.000114091556 -698.365673078469 -0.000000398956 -698.365673336541 -0.000000258072 -698.365673803987 -0.000000467446 -698.365673818949 -0.000000014962 -698.365673819504 -0.000000000555 -698.365673819683 -0.000000000178 -698.365673819677 0.000000000005 -698.365673819658 0.000000000019 -698.365673820 17 6.952390591719e+02 -4.116408351340e+03 1.476113388355e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339696. IVT= 163820 IEndB= 163820 NGot= 939524096 MDV= 654436021 LenX= 654436021 LenY= 654388056 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.19592786e-01 -2.40045185e-02 5.80833126e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.021645660 0.014047120 0.001206597 -0.000717484 -0.001295701 -0.002396300 0.001268818 -0.002768377 0.003259932 0.006188148 0.005406771 0.002102949 -0.000233784 -0.004194232 0.005303684 -0.003435239 0.003676094 0.002801297 -0.000893405 0.000613965 -0.005911885 -0.003304377 -0.002701435 -0.003908769 -0.007072768 -0.006788126 -0.001613105 -0.000638900 -0.003620439 -0.000106449 -0.001629158 0.000393090 -0.001441672 -0.002090712 -0.000513555 -0.003812894 -0.003898536 -0.000871604 0.006375525 -0.001768627 -0.002705889 -0.007828335 -0.002226115 -0.001367034 -0.001908048 0.000080541 0.000140584 0.000362276 0.001192968 0.000145220 -0.004375821 -0.000451527 -0.001064260 -0.003287857 -0.002431158 -0.000363829 -0.000868009 0.000001871 -0.000764752 0.000381921 -0.000304954 -0.000521036 0.001037505 -0.001235715 0.001709307 -0.001105172 0.001562077 0.000558556 0.003254645 -0.000429622 -0.000636111 0.003390272 -0.000937649 0.001606477 -0.001758104 -0.002531134 -0.000765921 -0.000563029 0.001519363 0.002456303 0.001910240 -0.005014161 -0.004057992 -0.000721505 0.005518591 -0.002627133 -0.001356021 -0.000382202 0.002571573 0.006666318 0.005621436 -0.003204120 -0.001031076 -0.003569285 -0.003267158 0.000928102 0.000156496 0.002559204 -0.005227134 -0.006896691 -0.003724344 0.000126880 0.002661564 0.001875929 0.007175635 -0.000491008 0.006021395 -0.004749731 -0.001216694 -0.000518727 0.002400979 -0.000787580 -0.001179002 -0.001204402 0.003436694 0.003475846 0.007767314 0.003254284 0.001737576 -0.002584735 0.000479978 0.000525768 0.001307983 0.021645660 0.003850351 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -698.371357643028 -698.371540885154 -0.000183242126 -698.371541070132 -0.000000184977 -698.371684890879 -0.000143820748 -698.371684606930 0.000000283949 -698.371685753423 -0.000001146493 -698.371685978719 -0.000000225295 -698.371686001038 -0.000000022320 -698.371686001736 -0.000000000697 -698.371686001935 -0.000000000199 -698.371686001945 -0.000000000010 -698.371686001946 -0.000000000001 -698.371686002 12 6.945639010555e+02 -4.085714863629e+03 1.461141971864e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339696. IVT= 163820 IEndB= 163820 NGot= 939524096 MDV= 654436021 LenX= 654436021 LenY= 654388056 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V 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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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13231 0.85944 0.94855 0.89942 1.12857 1.20591 1.11826 0.38577 0.43353 0.32538 1.17438 0.81404 0.72117 0.60077 0.85002 0.85971 0.88728 -0.01388 -0.00832 0.09426 1.17439 0.81383 0.71891 0.58495 0.85038 0.85162 0.85867 0.00958 -0.02426 -0.03063 1.17428 0.81414 0.71915 0.65865 0.90202 0.87382 0.88601 0.16268 0.12644 0.15948 1.17428 0.81414 0.71907 0.65667 0.86006 0.88788 0.91242 0.07968 0.16556 0.22416 1.17434 0.81419 0.72493 0.52992 0.85962 0.86032 0.88760 0.00526 0.00748 0.11240 1.17431 0.81417 0.72169 0.64060 0.85985 0.88335 0.90829 0.06931 0.16018 0.21207 1.17431 0.81417 0.72154 0.64281 0.88971 0.87377 0.88678 0.15799 0.11071 0.17483 1.17440 0.81387 0.74889 0.44527 0.86531 0.81331 0.89837 -0.06914 0.10807 -0.27255 1.17427 0.81422 0.72403 0.71888 0.92297 0.88674 0.89003 0.24655 0.18905 0.19130 1.17423 0.81422 0.72052 0.73831 0.92088 0.90908 0.88119 0.25771 0.23660 0.17138 1.17426 0.81429 0.72435 0.71158 0.89418 0.89852 0.90906 0.19357 0.20153 0.22794 1.17437 0.81400 0.75059 0.54052 0.87784 0.81386 0.92413 0.14777 0.17191 0.15340 1.17438 0.81399 0.74974 0.57280 0.87224 0.81329 0.92854 0.07661 0.19992 0.19203 1.17432 0.81411 0.74156 0.55300 0.88504 0.84741 0.90307 0.14456 0.24775 0.11996 1.17433 0.81409 0.74698 0.55157 0.89433 0.82839 0.90783 0.15985 0.19061 0.11085 1.17447 0.81404 0.77484 0.32790 0.77334 0.79697 0.95540 0.04290 0.12424 -0.06680 0.51733 0.29784 0.51423 0.29338 0.51445 0.25912 0.51720 0.27513 0.51487 0.28283 0.51616 0.29046 0.51264 0.30085 0.51507 0.28938 0.51509 0.29034 0.51276 0.30006 0.51300 0.27260 0.51042 0.26304 0.51341 0.27823 0.51111 0.26979 0.51318 0.25815 0.51345 0.26287 0.51117 0.27709 0.51042 0.28223 0.51111 0.27590 0.51787 0.25823 0.51892 0.23435 0.51407 0.27060 0.51192 0.24187 0.48563 0.16293 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.437143 0.020572 0.192561 -0.476670 -0.493911 0.023944 -0.443824 -0.446627 0.474189 -0.758035 -0.824122 -0.749296 -0.368388 -0.393559 -0.430788 -0.378830 0.282705 0.184821 0.192381 0.226426 0.207671 0.202296 0.193379 0.186506 0.195555 0.194572 0.187176 0.214404 0.226539 0.208357 0.219107 0.228672 0.223679 0.211740 0.207346 0.212985 0.223900 0.246731 0.215325 0.246211 0.351446 0.00000 -3.38823287e-01 -1.98783680e-02 5.58449942e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8612 -0.0505 1.4194 1.6610 -109.8221 -105.5197 -98.2672 3.5775 7.5602 5.4224 -5.2857 -0.9834 6.2691 3.5775 7.5602 5.4224 32.9702 5.5401 5.4373 22.2268 9.6905 32.9599 39.7493 10.5213 8.4441 24.8748 -5487.9873 -1366.6560 -612.1619 114.6522 214.0266 43.8508 -12.5463 11.8834 -15.4794 -1093.8533 -896.5012 -326.0299 96.2197 55.8424 40.2763 0 -698.371686 2.504E-9 5.039E-5 -3.9298223,-0.7311088,4.6609311,2.6597534,5.6208182,4.0314528 C01 [X(C16H24O1)] -0.3388233 -0.0198784 0.5584499 @ -0.000137792 -0.000113752 0.000018322 0.000012466 0.000021058 0.000018864 -0.000165169 -0.000070515 -0.000077985 -0.000087796 0.000065360 0.000013517 -0.000075662 0.000066631 0.000015739 0.000010209 0.000006652 -0.000017682 0.000025764 -0.000070275 -0.000007784 0.000061788 -0.000017616 -0.000023500 0.000046110 0.000086189 0.000053643 0.000052653 0.000076606 -0.000029602 0.000040684 0.000025794 0.000083608 0.000057304 -0.000010619 -0.000014014 0.000029062 -0.000034977 0.000012923 0.000076534 -0.000050120 -0.000004950 -0.000078322 -0.000069868 -0.000014251 -0.000088066 -0.000074112 -0.000051519 0.000222801 0.000160704 0.000097856 -0.000039834 -0.000015689 -0.000032590 0.000003137 0.000000331 -0.000000916 0.000025923 0.000005047 0.000015932 0.000013871 -0.000014256 0.000019101 0.000005094 -0.000003793 -0.000027182 -0.000003781 0.000001487 -0.000007598 0.000011053 0.000019031 0.000025354 0.000021712 0.000014291 -0.000031773 -0.000012519 -0.000010645 -0.000002657 -0.000004225 0.000028350 0.000018517 -0.000047272 -0.000016267 -0.000020636 0.000038824 -0.000029981 0.000000364 0.000016580 0.000064046 0.000045638 0.000005153 -0.000049165 0.000013942 -0.000042926 -0.000029628 0.000005167 0.000033595 0.000019499 -0.000037016 -0.000028286 -0.000013879 -0.000019315 0.000020036 0.000024739 0.000033576 0.000006897 0.000035188 -0.000043886 -0.000025020 -0.000004307 0.000037410 -0.000006788 0.000011054 -0.000021544 0.000008925 0.000016427 0.000035165 0.000026555 0.000004448 -0.000012137 -0.000029272 -0.000053469 -0.000066102 208.17059999999992 AuxInfo=1/0/N:12,10,11,7,8,4,5,13,14,15,16,6,2,9,17,3,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,14.3,15.3/rA:41OCCCCCCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;s4s6;s5s6;s3;s3;s3;s6;s9;s9;s13;s14;s1s15s16;s2;s4;s4;s5;s5;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000251444 EM64L-G09RevD.01 9-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C16H24O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 208.17059999999992 0 1 AuxInfo=1/0/N:12,10,11,7,8,4,5,13,14,15,16,6,2,9,17,3,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,14.3,15.3/rA:41OCCCCCCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;s4s6;s5s6;s3;s3;s3;s6;s9;s9;s13;s14;s1s15s16;s2;s4;s4;s5;s5;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8699.inp" -scrdir="/scratch/" chk=000251444-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 000251444 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000499 0.000118 0.090080 0.025756 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.558343e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1231.6372802965 218 504 218 64 64 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.17059999999992 AuxInfo=1/0/N:12,10,11,7,8,4,5,13,14,15,16,6,2,9,17,3,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,14.3,15.3/rA:41OCCCCCCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;s4s6;s5s6;s3;s3;s3;s6;s9;s9;s13;s14;s1s15s16;s2;s4;s4;s5;s5;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.495923 0.000000 5.821952 1.585662 0.000000 6.375559 1.551735 2.620932 0.000000 8.034845 1.552361 2.640205 2.530196 0.000000 8.758459 3.028821 4.542969 2.570211 2.574852 0.000000 7.360543 2.561642 3.988260 1.547328 2.970982 1.549340 0.000000 8.840505 2.560444 4.000645 2.965603 1.548757 1.549390 2.535114 0.000000 4.271174 2.547393 1.550845 3.044134 3.964880 5.386130 4.419304 5.098974 0.000000 6.476935 2.577143 1.560823 3.978115 3.088315 5.430598 5.132758 4.477559 2.519095 0.000000 6.565355 2.585754 1.551895 3.154489 3.148951 4.976890 4.597941 4.593193 2.567226 2.509152 0.000000 9.822422 4.447552 6.008485 3.941397 3.943179 1.543317 2.560220 2.557504 6.756557 6.808086 6.518493 0.000000 3.753734 3.114209 2.574378 3.668124 4.546813 5.781636 4.723303 5.436142 1.421239 3.046109 3.894271 6.968358 0.000000 3.705392 3.655378 2.613433 3.700799 5.040795 6.232225 5.144538 6.181042 1.420014 3.666676 2.913606 7.618358 2.420963 0.000000 2.482280 4.419042 3.887606 4.680713 5.901140 6.869909 5.637909 6.688842 2.476788 4.366070 5.041075 7.956197 1.410303 2.811871 0.000000 2.407101 4.820552 3.914805 4.707845 6.294393 7.258034 5.999789 7.314023 2.477020 4.824474 4.322001 8.537844 2.812547 1.411258 2.444572 0.000000 1.409289 5.130895 4.413556 5.125660 6.658787 7.540437 6.217032 7.534448 2.863077 5.108701 5.212220 8.690176 2.442161 2.439447 1.415422 1.410409 0.000000 6.262403 1.113846 2.174214 2.154474 2.152668 3.322109 2.743529 2.741510 2.709725 2.758884 3.513142 4.504991 2.721764 3.996159 3.987357 4.955145 4.951157 0.000000 6.881877 2.188999 2.906509 1.109818 2.793602 2.836926 2.175758 3.361610 3.491403 4.335774 2.849643 4.262205 4.416263 3.855958 5.411228 4.961230 5.641955 3.081239 0.000000 5.373719 2.192611 2.806553 1.105884 3.497754 3.524200 2.187328 3.975842 2.620505 4.241329 3.443812 4.742036 3.129349 3.050155 3.893960 3.831216 4.195739 2.514960 1.779571 0.000000 8.380736 2.203026 2.855800 3.503744 1.106372 3.521344 3.978649 2.178572 4.255140 2.697273 3.454497 4.731722 4.725440 5.444247 6.125930 6.702338 6.991444 2.517170 3.811828 4.360076 0.000000 8.482535 2.191425 2.925628 2.797642 1.109093 2.843604 3.370696 2.175611 4.339682 3.512407 2.845030 4.265584 5.189461 5.188660 6.524203 6.524685 7.100412 3.081035 2.602414 3.808102 1.780902 0.000000 9.168945 3.403640 4.728769 2.808260 2.813610 1.112812 2.163398 2.163662 5.675570 5.708243 4.805083 2.168477 6.306514 6.356165 7.415166 7.459083 7.933532 3.989735 2.619345 3.809657 3.810326 2.628171 0.000000 7.109232 2.831021 4.264798 2.182806 3.386695 2.177494 1.111240 2.817754 4.500962 5.240739 5.180972 2.771323 4.459236 5.364216 5.277244 6.069532 6.029995 2.551323 3.092433 2.508363 4.217886 4.058226 3.080467 0.000000 7.555718 3.521593 4.801577 2.189864 3.976991 2.189210 1.108335 3.499787 5.054331 6.078579 5.237613 2.798802 5.393360 5.538072 6.130201 6.260323 6.529795 3.758844 2.502306 2.516553 5.027050 4.196421 2.493159 1.780257 0.000000 9.909973 3.520336 4.819419 3.971441 2.189748 2.189418 3.499997 1.108605 6.053270 5.114113 5.230606 2.794617 6.442807 7.127576 7.732847 8.318568 8.585282 3.756592 4.185987 5.023588 2.503416 2.498947 2.493595 3.829900 4.347156 0.000000 8.693305 2.831086 4.278215 3.383302 2.183599 2.177062 2.817782 1.111330 5.198177 4.572705 5.177760 2.767548 5.239574 6.405997 6.432647 7.423639 7.434884 2.550319 4.051976 4.218743 2.496717 3.091745 3.080338 2.644797 3.829477 1.780177 0.000000 7.562179 2.904450 2.215576 4.353298 2.829825 5.374278 5.388259 4.250668 3.495087 1.104604 2.696906 6.733359 4.109021 4.565345 5.455609 5.811121 6.184795 3.242410 4.565483 4.846962 2.179972 3.097512 5.550366 5.602724 6.370635 4.667368 4.468047 0.000000 6.240222 3.539036 2.201553 4.800961 4.144553 6.468541 6.074287 5.569683 2.700943 1.105136 2.806938 7.874067 3.246568 3.566776 4.363989 4.609959 4.942728 3.725681 5.074431 4.899497 3.748307 4.440083 6.689544 6.188307 6.957477 6.191434 5.672917 1.785869 0.000000 6.429251 2.775915 2.223214 4.232494 3.317214 5.495064 5.170643 4.451876 2.836584 1.105446 3.492725 6.729242 2.823254 4.158046 4.112568 5.131165 5.113299 2.500789 4.825668 4.446522 2.821745 4.022855 5.972421 5.047045 6.174959 5.125705 4.274302 1.785109 1.785839 0.000000 6.448946 3.554543 2.202420 4.158001 4.155652 6.080131 5.646533 5.644371 2.821227 2.743433 1.105709 7.620664 4.151351 2.859621 5.153872 4.174249 5.162115 4.354413 3.860787 4.271206 4.287939 3.859306 5.900459 6.177096 6.253860 6.250648 6.176288 2.993596 2.586253 3.798113 0.000000 7.638778 2.833451 2.194163 3.542315 2.803227 4.811888 4.786270 4.265765 3.523876 2.737766 1.103943 6.330667 4.741910 4.012466 5.986583 5.422337 6.269285 3.819681 3.134786 4.109067 2.987796 2.239215 4.526319 5.445596 5.486448 4.692858 4.974946 2.460140 3.174301 3.730106 1.779666 0.000000 6.503295 2.858719 2.223817 2.838534 3.517926 4.795242 4.285599 4.762369 2.868499 3.502324 1.104383 6.316771 4.240319 2.852195 5.240934 4.187537 5.217945 3.861534 2.245405 3.040386 4.099945 3.081363 4.488400 5.009436 4.715367 5.443624 5.441124 3.740789 3.823165 4.390457 1.788251 1.782303 0.000000 10.808388 5.086298 6.610305 4.765517 4.266548 2.202959 3.528951 2.811751 7.526265 7.271417 7.015715 1.106490 7.796767 8.428634 8.866125 9.433055 9.631445 5.204041 4.964256 5.666407 4.919839 4.474840 2.524469 3.797914 3.810707 2.592987 3.109960 7.035592 8.355087 7.217110 8.114034 6.662375 6.877310 0.000000 9.667269 4.617026 6.201805 4.258167 4.258257 2.194571 2.832869 2.828945 6.826431 6.885196 6.946879 1.107522 6.810121 7.789745 7.728968 8.613807 8.585460 4.400694 4.818823 4.931933 4.918052 4.820193 3.098307 2.586966 3.180001 3.174137 2.581204 6.893903 7.958608 6.629302 8.025570 6.840037 6.840555 1.787624 0.000000 9.995041 5.086757 6.605468 4.265655 4.768677 2.202094 2.813262 3.526427 7.216905 7.570996 7.019019 1.106358 7.461565 7.922675 8.334300 8.754667 8.943222 5.204170 4.474269 4.932708 5.659082 4.970811 2.524881 3.111626 2.596672 3.807332 3.793557 7.565859 8.599999 7.547412 8.116293 6.908597 6.653677 1.788640 1.787320 0.000000 4.633060 2.978473 2.769642 3.810150 4.220411 5.518941 4.630165 4.974930 2.184462 2.871722 4.277757 6.604013 1.095983 3.423654 2.155766 3.908246 3.424039 2.263487 4.692573 3.506177 4.247752 5.040943 6.178780 4.205475 5.442365 5.941451 4.599168 3.844765 3.281569 2.279261 4.653137 4.934345 4.761223 7.375184 6.326313 7.214369 0.000000 4.559015 3.930943 2.836876 3.865204 5.131234 6.337860 5.374142 6.347520 2.183235 3.968821 2.517058 7.785647 3.422841 1.093883 3.905415 2.152826 3.417332 4.526760 3.700624 3.375931 5.584955 5.041539 6.269186 5.798327 5.694756 7.210901 6.748274 4.682365 3.836236 4.684593 2.328460 3.593679 2.237875 8.531610 8.104019 8.047006 4.345278 0.000000 2.748818 5.114754 4.752369 5.418897 6.533979 7.393475 6.172549 7.174588 3.465484 5.046723 6.021814 8.339645 2.178062 3.910189 1.098360 3.443019 2.187190 4.482578 6.257879 4.660657 6.692015 7.271098 8.055258 5.632357 6.673171 8.213951 6.759496 6.118776 5.073065 4.579600 6.163688 6.911343 6.266933 9.259282 7.972447 8.734067 2.476008 5.003772 0.000000 2.602863 5.731659 4.801572 5.467782 7.167311 8.033905 6.757575 8.196806 3.470718 5.750311 4.942342 9.313120 3.906707 2.189643 3.430415 1.094223 2.164202 5.961992 5.565232 4.571617 7.621825 7.284419 8.137016 6.910224 6.889366 9.185466 8.379936 6.686558 5.455187 6.147712 4.677332 6.041324 4.663127 10.214986 9.453403 9.443101 5.002298 2.492762 4.339945 0.000000 0.989334 6.830055 6.266493 6.781256 8.355997 9.033391 7.637704 9.068723 4.739962 6.798210 7.179102 10.006033 3.940796 4.422647 2.542425 3.244833 1.987086 6.439486 7.408687 5.798455 8.650914 8.910910 9.547326 7.246212 7.869295 10.145210 8.801527 7.899244 6.602371 6.590964 7.117561 8.218870 7.189838 11.001667 9.742157 10.205851 4.644852 5.363878 2.386760 3.573471 0.000000 C16H24O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.17059999999992 AuxInfo=1/0/N:12,10,11,7,8,4,5,13,14,15,16,6,2,9,17,3,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,14.3,15.3/rA:41OCCCCCCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;s4s6;s5s6;s3;s3;s3;s6;s9;s9;s13;s14;s1s15s16;s2;s4;s4;s5;s5;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8269124 0.2391095 0.2122710 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 56374 LenC2= 10348 LenP2D= 33753. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 5.75D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 214 214 214 214 214 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -697.966925152925 -698.084121876886 -0.117196723960 -698.352680098883 -0.268558221997 -698.357234111391 -0.004554012508 -698.370284745264 -0.013050633873 -698.371197635175 -0.000912889911 -698.371233998884 -0.000036363709 -698.371241715017 -0.000007716133 -698.371921238010 -0.000679522992 -698.371922296325 -0.000001058315 -698.371922110875 0.000000185450 -698.371922921207 -0.000000810332 -698.371922940182 -0.000000018975 -698.371922941512 -0.000000001330 -698.371922941705 -0.000000000193 -698.371922941755 -0.000000000050 -698.371922941741 0.000000000014 -698.371922942 17 6.945628536806e+02 -4.085713812259e+03 1.461141755341e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340064. IVT= 164188 IEndB= 164188 NGot= 939524096 MDV= 654435653 LenX= 654435653 LenY= 654387688 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523464 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290187762. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 9.86D-15 1.00D-09 XBig12= 2.54D+02 9.39D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 9.86D-15 1.00D-09 XBig12= 5.79D+01 1.86D+00. 123 vectors produced by pass 2 Test12= 9.86D-15 1.00D-09 XBig12= 1.71D-01 4.54D-02. 123 vectors produced by pass 3 Test12= 9.86D-15 1.00D-09 XBig12= 6.07D-05 5.99D-04. 54 vectors produced by pass 4 Test12= 9.86D-15 1.00D-09 XBig12= 4.79D-09 9.33D-06. 3 vectors produced by pass 5 Test12= 9.86D-15 1.00D-09 XBig12= 4.31D-13 1.46D-07. 1 vectors produced by pass 6 Test12= 9.86D-15 1.00D-09 XBig12= 4.00D-16 1.87D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 550 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 209.040 -20.827 154.881 5.516 7.670 151.617 317.447 -61.034 256.892 17.627 28.518 302.331 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3366.400S Fri Feb 9 07:40:21 2018 -18.78857 -9.96246 -9.91354 -9.90616 -9.90300 -9.90209 -9.89930 -9.89819 -9.89204 -9.89034 -9.88212 -9.88174 -9.87967 -9.87775 -9.87763 -9.87691 -9.87449 -0.96504 -0.77762 -0.75215 -0.72367 -0.67521 -0.67246 -0.65874 -0.65053 -0.61287 -0.59688 -0.56429 -0.54606 -0.53444 -0.52481 -0.49061 -0.48906 -0.47612 -0.42846 -0.41965 -0.40292 -0.39706 -0.39241 -0.38172 -0.37810 -0.37361 -0.36150 -0.35752 -0.35298 -0.34588 -0.34222 -0.33049 -0.32293 -0.32226 -0.31900 -0.30816 -0.29887 -0.29111 -0.28920 -0.28615 -0.27766 -0.27503 -0.26830 -0.25915 -0.24552 -0.24092 -0.22356 -0.18794 -0.03589 -0.02037 0.03457 0.07209 0.09014 0.09104 0.09716 0.10139 0.10707 0.11024 0.11437 0.12217 0.12991 0.13534 0.13746 0.14495 0.14789 0.15015 0.15909 0.16169 0.16863 0.16994 0.17376 0.17740 0.18459 0.19147 0.19541 0.19730 0.20367 0.20407 0.20814 0.21309 0.21507 0.22452 0.23336 0.23656 0.24193 0.24826 0.25463 0.25877 0.27418 0.28669 0.28908 0.29425 0.29988 0.30807 0.31228 0.32052 0.32558 0.33116 0.34061 0.34389 0.34693 0.35226 0.35959 0.36650 0.37358 0.37934 0.38438 0.39365 0.40202 0.41408 0.41767 0.42272 0.42548 0.43618 0.44506 0.44950 0.45263 0.46548 0.47954 0.48886 0.49467 0.50588 0.50665 0.51725 0.52688 0.53214 0.55098 0.56346 0.57826 0.58841 0.59387 0.62771 0.63218 0.65172 0.68324 0.69780 0.69991 0.71592 0.72125 0.74341 0.76786 0.81368 0.84150 0.85696 0.86883 0.88397 0.90085 0.91926 0.92950 0.95231 0.96182 0.97670 0.98598 0.99141 1.00656 1.04395 1.05036 1.06032 1.06963 1.07888 1.08232 1.09366 1.09509 1.10708 1.11299 1.13477 1.15251 1.16947 1.17803 1.18075 1.21223 1.23044 1.24267 1.25853 1.26651 1.29513 1.31641 1.33114 1.36168 1.44496 1.45589 1.50303 1.51550 1.52306 1.72861 22.32660 22.48672 22.54959 22.58220 22.59669 22.62066 22.63650 22.65081 22.66204 22.67521 22.69253 22.71120 22.71717 22.73137 22.75519 22.79169 41.52328 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.437133 0.020100 0.192502 -0.476451 -0.494045 0.023748 -0.444043 -0.446184 0.473771 -0.758105 -0.824109 -0.749333 -0.368533 -0.393251 -0.430788 -0.378700 0.282697 0.184917 0.192410 0.226488 0.207713 0.202386 0.193381 0.186596 0.195583 0.194527 0.187125 0.214450 0.226552 0.208407 0.219147 0.228687 0.223725 0.211770 0.207369 0.212993 0.223924 0.246751 0.215330 0.246180 0.351446 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O C C C C C C C C C C C C C C C C -0.085688 0.205017 0.192502 -0.057553 -0.083946 0.217129 -0.061864 -0.064531 0.473771 -0.108695 -0.152550 -0.117201 -0.144609 -0.146500 -0.215458 -0.132521 0.282697 0.00000 -3.37849685e-01 -3.53136733e-02 -5.58342481e-01 2.09040213e+02 -2.08272220e+01 1.54880951e+02 5.51583901e+00 7.67038723e+00 1.51617056e+02 -3.7138 -0.0006 -0.0003 0.0006 9.5928 19.6716 37.0882 41.1353 50.2058 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.2631 40.7891 50.0110 86.1974 145.1616 179.8762 198.1046 212.7295 217.2678 235.6725 250.6654 268.5573 283.1435 302.4649 321.6863 331.4404 341.7973 347.3826 381.4879 410.7800 411.9865 426.4324 457.3496 463.7425 483.1479 515.9427 539.0794 576.7273 637.4956 690.7446 732.7297 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