Gaussian 09 GINC-KIMIK2026 CBGUSER 000230457 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 296.2341999999998 0 1 AuxInfo=1/0/N:24,20,23,21,22,16,17,18,19,14,15,10,11,12,13,5,8,6,7,3,4,9,1,2/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,22.3,24.1/rA:44OO1CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s1s2s4;s6;s6;s7;s7;s8;s8;s10;s11;s12;s13;s16s17;s14;s15;s18s19;s21s22;s3;s4;s5;s5;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s1;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27682.inp" -scrdir="/scratch/" chk=000230457.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 000230457 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 24 9 43 9 4 5 6 25 7 9 26 8 27 28 10 11 12 13 14 15 16 29 17 30 18 31 19 32 21 33 22 34 20 35 20 36 23 37 23 38 39 24 40 24 41 42 44 1.3775 0.9943 1.2074 1.5556 1.5454 1.5156 1.1235 1.5143 1.5158 1.1251 1.5059 1.1096 1.109 1.4036 1.4028 1.4029 1.4024 1.4033 1.403 1.3971 1.0878 1.3978 1.0893 1.3967 1.0929 1.3979 1.0889 1.3973 1.0888 1.3972 1.0892 1.3985 1.0886 1.3981 1.089 1.3988 1.0891 1.3982 1.0889 1.0878 1.3985 1.0887 1.3986 1.0887 1.0883 1.0875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 4 4 4 5 5 6 3 3 3 7 7 9 3 3 3 8 8 27 3 3 10 4 4 12 5 5 14 1 1 2 6 6 16 6 6 17 7 7 18 7 7 19 8 8 21 8 8 22 10 10 20 11 11 20 12 12 23 13 13 23 16 16 17 14 14 24 15 15 24 18 18 19 21 21 22 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 43 5 6 25 6 25 25 7 9 26 9 26 26 8 27 28 27 28 28 10 11 11 12 13 13 14 15 15 2 4 4 16 29 29 17 30 30 18 31 31 19 32 32 21 33 33 22 34 34 20 35 35 20 36 36 23 37 37 23 38 38 17 39 39 24 40 40 24 41 41 19 42 42 22 44 44 113.0157 111.2663 109.9248 107.5122 110.74 107.8777 109.4276 111.1498 109.7933 108.7756 109.4492 109.5502 108.0639 110.8343 110.4279 110.5044 109.6517 110.4382 104.8246 121.1242 119.4351 119.4397 120.8275 119.3474 119.8194 120.0038 120.3462 119.6499 119.6516 109.2075 131.1358 120.1891 120.1896 119.6212 120.1741 120.147 119.6789 119.9721 120.0495 119.9756 119.9262 120.3266 119.744 120.0421 120.1195 119.8382 120.0504 119.9608 119.9846 120.2231 119.8518 119.9251 120.2356 119.7694 119.9949 120.2106 119.7667 120.0227 120.2279 119.7682 120.0038 119.7384 120.129 120.1326 120.2316 119.803 119.9654 120.2332 119.8037 119.963 119.8436 120.0726 120.0837 119.7911 120.1027 120.1061 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 43 43 5 5 5 6 6 6 25 25 25 4 4 4 6 6 6 25 25 25 4 4 5 5 25 25 3 3 9 9 26 26 3 3 7 7 26 26 3 3 27 27 28 28 3 3 11 11 3 3 10 10 4 4 13 13 4 4 12 12 5 5 15 15 5 5 14 14 6 6 29 29 6 6 30 30 7 7 31 31 7 7 32 32 8 8 33 33 8 8 34 34 10 10 35 35 11 11 36 36 12 12 37 37 13 13 38 38 14 14 40 40 15 15 41 41 1 1 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 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 2 4 7 9 26 7 9 26 7 9 26 8 27 28 8 27 28 8 27 28 10 11 10 11 10 11 12 13 12 13 12 13 1 2 1 2 1 2 14 15 14 15 14 15 16 29 16 29 17 30 17 30 18 31 18 31 19 32 19 32 21 33 21 33 22 34 22 34 20 35 20 35 20 36 20 36 23 37 23 37 23 38 23 38 24 40 24 40 24 41 24 41 17 39 17 39 16 39 16 39 19 42 19 42 18 42 18 42 22 44 22 44 21 44 21 44 -2.2176 178.5073 -179.6295 -58.3867 59.6745 57.3266 178.5694 -63.3694 -61.7097 59.5331 177.5943 165.9555 44.2392 -71.2782 -71.4691 166.8145 51.2971 48.2569 -73.4595 171.0231 61.9949 -118.3886 -61.3578 118.2588 179.8501 -0.5333 72.9497 -106.1802 -48.4945 132.3756 -166.8119 14.0582 123.2574 -55.9062 -114.4833 66.3531 4.7557 -174.4079 -90.7585 89.1411 31.4119 -148.6885 146.4369 -33.6635 179.6729 -0.2242 0.0563 -179.8407 -179.6398 0.3 -0.0167 179.9231 -179.3114 1.3095 -0.1856 -179.5647 179.2426 -0.1097 0.1038 -179.2485 -179.6764 0.4663 0.4232 -179.434 179.6907 -1.0548 -0.4093 178.8452 -0.0524 179.9585 179.8453 -0.1438 -0.0272 -179.9995 -179.9672 0.0605 0.1389 -179.8438 179.5184 -0.4643 0.0251 -179.8458 179.3812 -0.4897 -0.1241 179.8995 179.7335 -0.2429 0.0961 179.9793 -179.1582 0.725 0.0083 179.9872 179.9974 -0.0237 0.0314 -179.9474 -179.9963 0.0248 -0.0098 179.9456 179.9728 -0.0718 -0.0724 179.9722 179.7982 -0.1572 -0.1906 179.9073 179.7858 -0.1163 0.2047 -179.8932 -179.6783 0.2238 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 248 264 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 44 44 44 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= 17020 NPrTT= 87300 LenC2= 15151 LenP2D= 48118. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 7.46D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00163 0.00252 0.00288 0.00523 0.00587 0.00600 0.01481 0.01503 0.01601 0.01971 0.02038 0.02055 0.02069 0.02083 0.02085 0.02087 0.02090 0.02094 0.02099 0.02106 0.02108 0.02109 0.02110 0.02113 0.02113 0.02114 0.02115 0.02116 0.02116 0.02117 0.02119 0.02121 0.02135 0.02139 0.03836 0.04211 0.04405 0.04567 0.04919 0.05296 0.05543 0.05740 0.06359 0.09317 0.12904 0.14633 0.15549 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16001 0.16002 0.16012 0.16036 0.16048 0.17737 0.18315 0.21639 0.21957 0.21999 0.22000 0.22001 0.22012 0.22130 0.22545 0.22633 0.23483 0.23543 0.23948 0.24564 0.25018 0.25280 0.25580 0.27726 0.29031 0.30378 0.30853 0.31122 0.31477 0.31755 0.32704 0.32873 0.33680 0.34508 0.34903 0.34916 0.34929 0.34936 0.34944 0.34954 0.34964 0.34970 0.34979 0.35014 0.35041 0.35075 0.35098 0.36129 0.41603 0.41619 0.41654 0.41667 0.41688 0.41999 0.45187 0.45245 0.45319 0.45525 0.45541 0.45772 0.45875 0.45899 0.45987 0.46087 0.46100 0.47047 0.48646 0.49742 0.86960 RFO step: Lambda=-8.70331868D-08. 1 2 3 0.00194838 0.00000244 0.00000000 0.00000146 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 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 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 2.64712 1.88350 2.36726 2.96885 2.96054 2.88986 2.09090 2.90512 2.88082 2.08637 2.87636 2.09063 2.09025 2.68314 2.67499 2.68101 2.67519 2.68342 2.67839 2.66772 2.07467 2.67098 2.07223 2.66796 2.07187 2.67011 2.07198 2.66876 2.07471 2.67191 2.07269 2.67354 2.07156 2.67033 2.07089 2.67319 2.07105 2.67105 2.07066 2.07084 2.67396 2.07147 2.67160 2.07131 2.07075 2.07107 1.90522 1.94355 1.93443 1.86345 1.94668 1.87328 1.89895 1.95791 1.92650 1.91185 1.89571 1.89684 1.87282 1.95999 1.89525 1.90805 1.89908 1.92825 1.87076 2.11125 2.10643 2.06549 2.10896 2.09562 2.07839 2.08941 2.12393 2.06969 2.12451 1.94572 2.21285 2.11103 2.09415 2.07801 2.11167 2.08078 2.09074 2.10034 2.08998 2.09274 2.10476 2.08663 2.09175 2.10870 2.08129 2.09317 2.10796 2.08364 2.09157 2.09670 2.09247 2.09402 2.09716 2.09100 2.09502 2.09990 2.08965 2.09364 2.09628 2.09072 2.09618 2.08433 2.09908 2.09977 2.09639 2.09288 2.09390 2.09739 2.09135 2.09444 2.08668 2.09831 2.09820 2.08623 2.09842 2.09852 -0.04061 3.08567 -3.09741 -0.98069 1.07777 1.00780 3.12453 -1.10019 -1.05775 1.05898 3.11744 2.86690 0.76603 -1.26962 -1.24520 2.93711 0.90146 0.83323 -1.26764 2.97989 1.09987 -2.04726 -1.07632 2.05973 -3.13942 -0.00337 1.16763 -1.95151 -0.96670 2.19735 -2.99892 0.16513 2.39699 -0.76086 -1.73291 1.39242 0.31470 -2.84315 -1.37074 1.75171 0.72791 -2.43282 2.77719 -0.38354 3.13750 -0.00224 0.00132 -3.13842 -3.13630 0.00518 -0.00010 3.14137 -3.11329 0.04558 0.00607 -3.11825 3.11147 -0.01987 -0.00807 -3.13940 3.12504 -0.02423 0.00199 3.13591 -3.12434 0.01012 -0.00167 3.13278 -0.00131 3.14039 3.13844 -0.00304 -0.00113 3.14029 3.14058 -0.00118 -0.00064 -3.13862 3.12365 -0.01433 0.00463 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0.00007 -0.00003 -0.00011 0.00007 0.00010 -0.00002 0.00001 0.00002 -0.00002 0.00002 -0.00002 -0.00003 0.00001 -0.00005 -0.00001 -0.00001 0.00008 -0.00004 0.00005 -0.00001 -0.00010 0.00007 -0.00001 -0.00016 -0.00008 -0.00008 0.00000 0.00005 -0.00003 0.00002 -0.00006 0.00001 0.00004 0.00020 0.00035 -0.00002 -0.00005 0.00000 -0.00014 -0.00040 0.00002 -0.00001 0.00001 -0.00003 0.00001 -0.00002 -0.00001 0.00003 0.00001 -0.00005 -0.00003 -0.00001 -0.00001 -0.00001 -0.00003 0.00000 -0.00003 -0.00001 -0.00005 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00004 -0.00001 -0.00001 -0.00002 -0.00025 0.00006 -0.00001 -0.00018 0.00002 0.00007 0.00003 -0.00013 -0.00019 -0.00018 0.00026 0.00006 0.00020 -0.00015 0.00005 0.00006 0.00007 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00005 -0.00003 -0.00002 0.00000 -0.00001 0.00001 -0.00023 0.00029 -0.00006 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00004 0.00004 0.00001 -0.00002 0.00001 -0.00002 0.00003 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00018 0.00022 0.00054 0.00065 0.00067 0.00048 0.00059 0.00061 0.00056 0.00067 0.00069 0.00013 0.00011 0.00005 0.00018 0.00015 0.00009 0.00028 0.00025 0.00019 -0.00045 -0.00047 -0.00053 -0.00056 -0.00066 -0.00068 0.00042 0.00025 0.00057 0.00039 0.00016 -0.00002 -0.00120 -0.00116 -0.00131 -0.00127 -0.00099 -0.00096 0.00268 0.00274 0.00269 0.00275 0.00272 0.00278 -0.00004 -0.00011 -0.00002 -0.00008 0.00004 0.00009 0.00002 0.00007 -0.00004 0.00004 0.00013 0.00021 0.00002 0.00006 -0.00015 -0.00011 0.00000 0.00003 -0.00007 -0.00003 -0.00010 -0.00004 -0.00003 0.00002 -0.00002 -0.00003 0.00005 0.00004 0.00001 0.00003 -0.00004 -0.00002 -0.00003 0.00000 -0.00011 -0.00008 0.00006 -0.00001 0.00002 -0.00005 0.00014 0.00005 0.00011 0.00002 0.00005 0.00006 0.00000 0.00001 0.00005 -0.00001 0.00006 0.00001 -0.00005 0.00001 -0.00006 -0.00001 -0.00006 -0.00002 -0.00009 -0.00006 0.00004 0.00001 0.00011 0.00008 -0.00012 -0.00005 -0.00002 0.00004 0.00002 -0.00005 0.00001 -0.00005 2.64713 1.88354 2.36745 2.96920 2.96052 2.88980 2.09090 2.90498 2.88041 2.08640 2.87635 2.09063 2.09022 2.68315 2.67497 2.68100 2.67522 2.68344 2.67834 2.66769 2.07465 2.67097 2.07222 2.66794 2.07187 2.67008 2.07197 2.66871 2.07471 2.67192 2.07269 2.67354 2.07155 2.67030 2.07088 2.67317 2.07103 2.67104 2.07064 2.07082 2.67397 2.07146 2.67157 2.07129 2.07074 2.07106 1.90497 1.94361 1.93441 1.86327 1.94670 1.87335 1.89898 1.95778 1.92631 1.91167 1.89597 1.89690 1.87302 1.95985 1.89529 1.90812 1.89915 1.92823 1.87076 2.11126 2.10643 2.06548 2.10901 2.09559 2.07837 2.08941 2.12392 2.06970 2.12428 1.94601 2.21278 2.11103 2.09416 2.07799 2.11167 2.08077 2.09074 2.10034 2.08994 2.09278 2.10477 2.08661 2.09176 2.10868 2.08131 2.09317 2.10797 2.08362 2.09157 2.09671 2.09246 2.09401 2.09717 2.09099 2.09503 2.09991 2.08964 2.09363 2.09627 2.09072 2.09619 2.08432 2.09909 2.09978 2.09641 2.09287 2.09389 2.09739 2.09135 2.09445 2.08668 2.09830 2.09821 2.08623 2.09842 2.09853 -0.04043 3.08589 -3.09687 -0.98003 1.07845 1.00829 3.12512 -1.09958 -1.05720 1.05964 3.11812 2.86704 0.76614 -1.26957 -1.24502 2.93727 0.90155 0.83351 -1.26739 2.98009 1.09943 -2.04773 -1.07685 2.05917 -3.14008 -0.00405 1.16805 -1.95127 -0.96613 2.19774 -2.99876 0.16511 2.39579 -0.76202 -1.73422 1.39115 0.31371 -2.84411 -1.36806 1.75446 0.73060 -2.43006 2.77991 -0.38076 3.13746 -0.00235 0.00131 -3.13850 -3.13625 0.00527 -0.00009 3.14144 -3.11333 0.04562 0.00620 -3.11803 3.11149 -0.01981 -0.00822 -3.13951 3.12504 -0.02420 0.00192 3.13587 -3.12443 0.01007 -0.00170 3.13280 -0.00133 3.14035 3.13850 -0.00301 -0.00112 3.14033 3.14054 -0.00120 -0.00067 -3.13862 3.12353 -0.01441 0.00469 -3.13577 3.13596 -0.00450 -0.00087 3.13501 -3.13477 0.00111 0.00044 -3.14124 -3.13404 0.00747 0.00010 -3.14109 -3.14158 0.00041 0.00111 -3.14088 -3.14034 0.00086 -0.00293 3.14077 3.13501 -0.00448 0.00094 3.14043 3.14139 -0.00230 -0.00043 3.13863 -3.13631 0.00275 0.00065 -3.13841 -3.14086 0.00326 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000131 0.000014 0.009101 0.001948 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.647856e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 24 9 43 9 4 5 6 25 7 9 26 8 27 28 10 11 12 13 14 15 16 29 17 30 18 31 19 32 21 33 22 34 20 35 20 36 23 37 23 38 39 24 40 24 41 42 44 1.4008 0.9967 1.2527 1.571 1.5666 1.5292 1.1065 1.5373 1.5245 1.1041 1.5221 1.1063 1.1061 1.4199 1.4155 1.4187 1.4156 1.42 1.4173 1.4117 1.0979 1.4134 1.0966 1.4118 1.0964 1.413 1.0964 1.4122 1.0979 1.4139 1.0968 1.4148 1.0962 1.4131 1.0959 1.4146 1.0959 1.4135 1.0957 1.0958 1.415 1.0962 1.4138 1.0961 1.0958 1.096 -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 = -0.0001|-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 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 9 4 4 4 5 5 6 3 3 3 7 7 9 3 3 3 8 8 27 3 3 10 4 4 12 5 5 14 1 1 2 6 6 16 6 6 17 7 7 18 7 7 19 8 8 21 8 8 22 10 10 20 11 11 20 12 12 23 13 13 23 16 16 17 14 14 24 15 15 24 18 18 19 21 21 22 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 43 5 6 25 6 25 25 7 9 26 9 26 26 8 27 28 27 28 28 10 11 11 12 13 13 14 15 15 2 4 4 16 29 29 17 30 30 18 31 31 19 32 32 21 33 33 22 34 34 20 35 35 20 36 36 23 37 37 23 38 38 17 39 39 24 40 40 24 41 41 19 42 42 22 44 44 109.161 111.3569 110.8346 106.7679 111.5365 107.3308 108.8018 112.18 110.3803 109.5408 108.6162 108.6812 107.3046 112.2993 108.5897 109.3234 108.8093 110.4806 107.1864 120.9656 120.6898 118.3439 120.8345 120.0704 119.0829 119.7145 121.6924 118.5843 121.7252 111.4814 126.7867 120.953 119.9857 119.0612 120.9896 119.2198 119.7905 120.3406 119.747 119.9051 120.594 119.5552 119.8482 120.8198 119.2489 119.9298 120.7772 119.3837 119.8379 120.1319 119.8898 119.9783 120.1582 119.8057 120.0361 120.3151 119.728 119.9565 120.1081 119.7893 120.1025 119.4233 120.2687 120.308 120.1143 119.9133 119.9716 120.1719 119.8255 120.0026 119.5578 120.2242 120.2179 119.5324 120.2308 120.2365 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 43 43 5 5 5 6 6 6 25 25 25 4 4 4 6 6 6 25 25 25 4 4 5 5 25 25 3 3 9 9 26 26 3 3 7 7 26 26 3 3 27 27 28 28 3 3 11 11 3 3 10 10 4 4 13 13 4 4 12 12 5 5 15 15 5 5 14 14 6 6 29 29 6 6 30 30 7 7 31 31 7 7 32 32 8 8 33 33 8 8 34 34 10 10 35 35 11 11 36 36 12 12 37 37 13 13 38 38 14 14 40 40 15 15 41 1 1 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 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 2 4 7 9 26 7 9 26 7 9 26 8 27 28 8 27 28 8 27 28 10 11 10 11 10 11 12 13 12 13 12 13 1 2 1 2 1 2 14 15 14 15 14 15 16 29 16 29 17 30 17 30 18 31 18 31 19 32 19 32 21 33 21 33 22 34 22 34 20 35 20 35 20 36 20 36 23 37 23 37 23 38 23 38 24 40 24 40 24 41 24 41 17 39 17 39 16 39 16 39 19 42 19 42 18 42 18 42 22 44 22 44 21 44 21 -2.3271 176.7958 -177.4688 -56.1892 61.7519 57.7429 179.0226 -63.0364 -60.6048 60.6748 178.6159 164.2615 43.8903 -72.7441 -71.3447 168.2841 51.6497 47.7408 -72.6304 170.7352 63.0181 -117.2995 -61.6685 118.014 -179.8756 -0.1931 66.9002 -111.8135 -55.3876 125.8987 -171.8252 9.461 137.3373 -43.5943 -99.2885 79.7799 18.0312 -162.9003 -78.5377 100.3658 41.7064 -139.3901 159.1212 -21.9753 179.7656 -0.1283 0.0758 -179.818 -179.6965 0.2968 -0.0059 179.9874 -178.3786 2.6114 0.3477 -178.6623 178.2739 -1.1383 -0.4623 -179.8744 179.0514 -1.3883 0.1139 179.6742 -179.0112 0.5796 -0.0957 179.4951 -0.0752 179.9308 179.8196 -0.1744 -0.065 179.9256 179.9418 -0.0676 -0.0366 -179.8297 178.9719 -0.8212 0.2653 -179.6656 179.6757 -0.2552 -0.0581 179.6201 -179.6154 0.0628 0.0218 -179.9835 -179.5672 0.4275 0.0033 -179.9711 -180.0027 0.0229 0.0659 -179.9597 -179.9246 0.0497 -0.1648 179.9539 179.6279 -0.2534 0.0513 179.9326 179.982 -0.1367 -0.018 179.8332 -179.6959 0.1553 0.0359 -179.8153 -179.9588 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 296.2341999999998 AuxInfo=1/0/N:24,20,23,21,22,16,17,18,19,14,15,10,11,12,13,5,8,6,7,3,4,9,1,2/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,22.3,24.1/rA:44OO1CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s1s2s4;s6;s6;s7;s7;s8;s8;s10;s11;s12;s13;s16s17;s14;s15;s18s19;s21s22;s3;s4;s5;s5;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s1;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.236282 0.000000 3.485901 3.086187 0.000000 2.359872 2.482576 1.555583 0.000000 3.561309 3.507248 1.545402 2.559683 0.000000 4.701558 4.513471 1.515594 2.514710 2.518764 0.000000 3.374460 3.121543 2.532310 1.514253 3.901910 2.950974 0.000000 4.952976 4.476089 2.512233 3.877877 1.505872 3.094214 5.031723 0.000000 1.377519 1.207377 2.512829 1.515772 2.978005 3.848577 2.473669 4.245533 0.000000 5.027645 5.410965 2.542903 3.100338 3.105288 1.403616 3.588341 3.820471 4.514202 0.000000 5.865821 5.261398 2.520836 3.579287 3.581663 1.402818 3.578737 3.692385 4.827838 2.423553 0.000000 4.082217 3.053864 3.215625 2.537426 4.620707 3.754836 1.402940 5.518580 2.950959 4.689663 3.974047 0.000000 4.202434 4.435145 3.495808 2.518161 4.814695 3.389312 1.402374 5.978094 3.635396 3.563485 3.969064 2.427259 0.000000 5.404969 4.462347 3.348422 4.605515 2.519996 4.176023 5.680315 1.403311 4.602582 5.108355 4.537419 5.869399 6.812375 0.000000 6.082592 5.782355 3.337879 4.781916 2.524079 3.286342 5.819954 1.403024 5.430011 3.716776 3.673543 6.404769 6.548508 2.426060 0.000000 6.371817 6.732147 3.824227 4.393246 4.398206 2.427803 4.590012 4.858277 5.856518 1.397102 2.795688 5.610815 4.258850 6.147096 4.415259 0.000000 7.051323 6.613421 3.809988 4.743329 4.746032 2.427509 4.583294 4.758312 6.101699 2.795301 1.397773 5.030109 4.603674 5.682452 4.378571 2.418746 0.000000 5.302973 4.332984 4.474676 3.817867 5.945573 4.714694 2.424191 6.777250 4.280872 5.556701 4.659604 1.396666 2.798049 7.120406 7.556605 6.238688 5.457468 0.000000 5.397192 5.394450 4.679689 3.805804 6.097568 4.429563 2.424187 7.155517 4.778191 4.648241 4.654420 2.797395 1.397876 7.913793 7.678391 5.060466 5.066945 2.420377 0.000000 7.271127 7.252885 4.322371 5.077413 5.081416 2.806896 5.016699 5.259364 6.539988 2.423801 2.424163 5.759793 4.734094 6.397479 4.711702 1.398525 1.398096 6.197747 5.259873 0.000000 6.798771 5.754995 4.570786 5.926608 3.804564 5.146608 6.905852 2.425950 5.975660 6.061153 5.234747 6.997628 8.007898 1.397338 2.796976 6.913407 6.202918 8.161253 9.040090 6.979093 0.000000 7.347530 6.826893 4.562905 6.064186 3.807171 4.456854 7.020653 2.425708 6.632245 4.948387 4.508336 7.451017 7.785025 2.796953 1.397228 5.435800 5.038730 8.543263 8.835042 5.479576 2.419811 0.000000 5.863863 5.355695 5.082190 4.315525 6.580184 5.001518 2.801414 7.505952 5.041089 5.542052 4.966609 2.423532 2.424241 8.051205 8.130696 6.001246 5.476252 1.398826 1.398191 5.973448 9.111388 9.181267 0.000000 7.658328 6.819184 5.072832 6.553733 4.309900 5.267150 7.500420 2.804040 6.866534 5.998421 5.226335 7.717057 8.443275 2.424095 2.424096 6.612771 5.922342 8.821001 9.460955 6.581044 1.398509 1.398597 9.634539 0.000000 3.953337 2.846614 1.123501 2.175750 2.171760 2.166107 2.767994 2.646728 2.725031 3.456845 2.583803 2.925471 3.942253 3.037063 3.602332 4.593899 3.980444 4.158926 4.925442 4.805076 4.170590 4.597315 5.016888 4.835688 0.000000 2.331397 3.313172 2.193728 1.125136 2.793085 2.780239 2.167752 4.239507 2.149684 2.820909 4.049695 3.445777 2.598146 5.173605 4.977055 4.097038 5.021629 4.585473 3.990609 5.044521 6.499052 6.343967 4.804363 7.001822 3.106775 0.000000 2.916825 2.908008 2.194667 2.693953 1.109622 3.472490 4.134551 2.150069 2.509891 4.052806 4.533390 4.755773 5.175555 2.657373 3.378925 5.400567 5.769521 6.143023 6.473281 6.135123 4.027369 4.534703 6.885853 4.795428 2.603635 2.959872 0.000000 3.741366 4.270758 2.195144 2.907591 1.108957 2.711164 4.280584 2.159564 3.501986 2.752145 3.951923 5.245275 4.928718 3.375576 2.687308 4.000832 4.902519 6.524797 6.274380 4.926199 4.538153 4.053671 6.967029 4.810898 3.099828 2.692926 1.758048 0.000000 4.479143 5.288889 2.757287 2.979020 2.982386 2.165461 3.740819 3.965816 4.256855 1.087849 3.412409 5.000688 3.695540 5.288480 3.996158 2.153534 3.883123 5.967173 4.928597 3.406350 6.351569 5.326647 5.940078 6.371228 3.836409 2.346122 3.760789 2.327479 0.000000 6.026596 5.011987 2.721077 3.817042 3.817377 2.165455 3.723564 3.744350 4.830444 3.413571 1.089257 3.735483 4.369594 4.261819 3.925734 3.884924 2.155918 4.389751 4.938159 3.408285 4.870510 4.579802 4.949921 5.016720 2.307167 4.532208 4.636245 4.444137 4.317443 0.000000 4.003635 2.417143 3.179772 2.749218 4.411311 4.030500 2.167500 5.163575 2.727016 5.143071 4.220837 1.092851 3.418550 5.267980 6.192591 6.172401 5.430318 2.161069 3.890223 6.297827 6.363856 7.145966 3.413263 7.224959 2.590472 3.814846 4.400171 5.213198 5.439137 3.767197 0.000000 4.232811 4.932710 3.664845 2.720984 4.765599 3.393825 2.166630 6.001734 3.940905 3.135136 4.197244 3.416736 1.088852 7.000162 6.447598 3.771102 4.690368 3.886846 2.156373 4.508677 8.210457 7.745769 3.408436 8.542453 4.370753 2.337678 5.178618 4.630520 3.056415 4.817755 4.321931 0.000000 4.883449 3.710216 3.422742 4.405309 2.726871 4.553662 5.466394 2.165194 4.069912 5.565876 4.991076 5.520186 6.717969 1.088759 3.414593 6.726683 6.260513 6.799780 7.801287 7.028925 2.156819 3.885692 7.839720 3.408920 2.968973 5.078314 2.463086 3.701843 5.664227 4.612547 4.784815 6.999018 0.000000 6.137623 6.146502 3.397862 4.722293 2.731132 2.978039 5.714489 2.163576 5.593813 3.013666 3.495387 6.485702 6.226037 3.413898 1.089162 3.556141 3.971303 7.582881 7.362521 4.001397 3.886056 2.158615 7.975622 3.410269 3.929237 4.711280 3.716292 2.505097 3.271485 4.037391 6.454248 5.973524 4.316162 0.000000 6.872298 7.510618 4.697740 5.103839 5.109230 3.413106 5.339246 5.631096 6.542002 2.156627 3.884295 6.466294 4.825925 6.979093 5.104636 1.088607 3.405633 7.060181 5.600765 2.158688 7.743477 6.112887 6.682673 7.372104 5.562925 4.599685 6.061462 4.514507 2.476651 4.973530 7.086530 4.137890 7.575606 4.127955 0.000000 7.965973 7.319633 4.676563 5.633616 5.635657 3.412511 5.328498 5.476490 6.928786 3.884252 2.156634 5.550274 5.359830 6.238095 5.047757 3.406493 1.088952 5.794270 5.611057 2.159332 6.585024 5.473569 5.824751 6.239758 4.644950 6.013491 6.638520 5.887994 4.972075 2.477783 5.906074 5.564959 6.826482 4.754216 4.306291 0.000000 6.034370 4.758915 5.223801 4.691353 6.656690 5.535542 3.410159 7.356937 4.953539 6.495145 5.316715 2.155749 3.887167 7.522894 8.177140 7.158869 6.112946 1.089119 3.408007 6.991543 8.473187 9.057342 2.160422 9.196463 4.712562 5.550742 6.798593 7.342626 6.955772 4.855318 2.483415 4.975963 7.133615 8.308047 8.026351 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8.071309 3.450879 7.678706 5.581236 5.368819 8.496889 8.849817 3.916512 2.177648 5.892079 5.689548 9.595320 9.909317 5.946666 3.438892 1.096088 10.254308 2.179408 5.699371 7.249661 5.491593 4.789323 5.914861 5.552826 8.164169 8.788345 5.014388 2.504795 6.426013 6.090970 10.085192 10.606054 6.513688 4.346743 0.000000 6.750409 6.528491 6.222175 5.475265 7.753108 6.082847 3.938301 8.664222 6.156750 6.620021 5.905009 3.444702 3.443033 8.974360 9.469515 6.965044 6.289006 2.182298 2.181214 6.812522 10.012947 10.460535 1.095795 10.715040 6.085363 5.919406 8.015867 8.143755 7.064049 5.818240 4.348286 4.347212 8.583697 9.476307 7.622135 6.492772 2.513456 2.514533 7.372196 10.424248 11.174755 0.000000 0.996705 2.390233 4.406849 3.285177 4.455596 5.727395 4.071195 5.740529 1.967784 6.163757 6.826064 4.587906 4.889104 5.990485 6.973205 7.521854 8.076688 5.724245 5.971446 8.385975 7.357856 8.180422 6.336509 8.352233 4.670000 3.391736 3.639747 4.742357 5.643423 6.858756 4.426251 4.979422 5.300835 7.129873 8.041336 8.946777 6.358819 6.752009 9.437573 7.777905 9.122731 7.318575 0.000000 9.046003 7.627879 6.217094 7.712864 5.467509 6.366879 8.643374 3.945681 7.987874 7.100686 6.213777 8.697501 9.694358 3.443858 3.444990 7.636429 6.816388 9.774368 10.671373 7.508958 2.182878 2.181815 10.711380 1.095964 5.909682 8.202480 5.914805 5.960174 7.506409 5.937089 8.083066 9.881505 4.350240 4.349011 8.382141 7.010078 10.021300 11.529727 8.173095 2.514421 2.513738 11.595869 9.393405 0.000000 0.3274995 0.1800835 0.1415434 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= 272 272 272 272 272 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 17020 NPrTT= 87300 LenC2= 15087 LenP2D= 47698. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 8.08D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 272 272 273 274 274 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -999.046558429731 -999.128050037137 -0.081491607405 -999.350735698834 -0.222685661698 -998.241689840740 1.109045858095 -999.329931932812 -1.088242092072 -999.459652156526 -0.129720223715 -999.460051432159 -0.000399275633 -999.460413234519 -0.000361802359 -999.460458767673 -0.000045533155 -999.460537150282 -0.000078382609 -999.460537488179 -0.000000337897 -999.460537832526 -0.000000344347 -999.460538134328 -0.000000301802 -999.460538188797 -0.000000054469 -999.460538191400 -0.000000002603 -999.460538191683 -0.000000000283 -999.460538191670 0.000000000013 -999.460538191680 -0.000000000010 -999.460538192 18 9.953856613230e+02 -6.252022522204e+03 2.294331057490e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188548. IVT= 257198 IEndB= 257198 NGot= 939524096 MDV= 165429429 LenX= 165429429 LenY= 165350588 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.32692216e-01 -3.64276626e-01 -3.92827466e-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 42 43 44 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007581560 0.007104725 -0.029621820 0.014133722 0.023118458 0.065770625 0.000431393 0.003313075 0.007551029 0.000016312 -0.001232014 -0.008451626 0.000460683 0.008977894 -0.007161528 0.000889077 0.008459107 0.008830481 0.002199885 0.003270158 -0.006659224 -0.006223523 0.004717627 -0.008343284 -0.007691152 -0.020063287 -0.050595298 -0.000518719 0.002334122 -0.002549883 0.000255607 0.000455098 0.003003639 0.005466001 0.004999057 0.006246601 -0.000730585 -0.001156336 -0.004018567 -0.002023544 0.003177550 0.002318659 -0.000185499 -0.003892850 -0.003343266 -0.001285711 -0.002207761 -0.010144360 0.001257098 -0.006769788 0.008158071 -0.001179727 0.001266523 0.009513892 -0.005597558 -0.006907102 -0.005551681 0.000260715 -0.010132862 -0.001058022 0.003508295 0.006125312 0.008575602 0.005248834 -0.008811790 -0.002965195 -0.007847180 -0.004829558 0.005125148 0.008779539 -0.002174969 0.004160512 -0.001547508 -0.001782431 -0.009536615 0.001397861 0.003722968 0.013215156 -0.000504618 -0.001545835 0.002799089 -0.001560378 -0.001970042 0.001907097 -0.000644875 0.003625158 -0.005034725 0.000298821 0.002781655 0.003639356 0.000741858 0.001392753 0.000475609 0.001222778 0.000220090 -0.004609756 -0.003352282 0.004566363 0.000643514 -0.001648640 -0.001754114 -0.003699477 -0.000564647 -0.001951913 -0.004827573 0.000646104 -0.003254212 0.003493494 -0.000888849 0.000748661 0.004487897 -0.002876148 -0.003119499 -0.002248401 0.000096769 -0.005460132 -0.000956018 0.002199001 0.002910002 0.003662802 0.002800331 -0.004029368 -0.001467788 -0.004012629 -0.002433013 0.002398874 0.000996802 -0.000665954 0.004517189 0.005157844 -0.001141529 0.002349766 0.065770625 0.009352306 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -999.472982295114 -999.473022565513 -0.000040270399 -999.473022326234 0.000000239279 -999.473022759760 -0.000000433526 -999.473022806459 -0.000000046699 -999.473022817457 -0.000000010999 -999.473022818639 -0.000000001181 -999.473022818645 -0.000000000006 -999.473022818700 -0.000000000055 -999.473022819 9 9.942700437727e+02 -6.193948259830e+03 2.265983344225e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188548. IVT= 257198 IEndB= 257198 NGot= 939524096 MDV= 165429429 LenX= 165429429 LenY= 165350588 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.817092 -18.772899 -10.042883 -9.931856 -9.921724 -9.919373 -9.912319 -9.908745 -9.907002 -9.906741 -9.906454 -9.906274 -9.905701 -9.904103 -9.903813 -9.903752 -9.903609 -9.901489 -9.900511 -9.900084 -9.899816 -9.899305 -9.897071 -9.896701 -1.022782 -0.942138 -0.790583 -0.776408 -0.769690 -0.744659 -0.704701 -0.679909 -0.674922 -0.672093 -0.666555 -0.658209 -0.629871 -0.586914 -0.557371 -0.549669 -0.543999 -0.539166 -0.532210 -0.517467 -0.502728 -0.469780 -0.461803 -0.452437 -0.446506 -0.423721 -0.420302 -0.413799 -0.405175 -0.399890 -0.397207 -0.396138 -0.393027 -0.378478 -0.372635 -0.369678 -0.366165 -0.364976 -0.362675 -0.348787 -0.340261 -0.334007 -0.320839 -0.317280 -0.314644 -0.310776 -0.304978 -0.301083 -0.294161 -0.289178 -0.287618 -0.285295 -0.281047 -0.241452 -0.227179 -0.223028 -0.221523 -0.220567 -0.216184 -0.210063 -0.064595 -0.041953 -0.039688 -0.033188 -0.032114 -0.028782 -0.027102 0.034038 0.078756 0.087110 0.090735 0.091373 0.095917 0.100262 0.100598 0.105252 0.121158 0.128428 0.131603 0.134008 0.135547 0.139412 0.141008 0.143483 0.145857 0.148806 0.158684 0.161133 0.167813 0.173517 0.175644 0.184450 0.191806 0.201883 0.203814 0.213675 0.215817 0.219308 0.226225 0.231313 0.238934 0.242098 0.247219 0.255731 0.259745 0.269071 0.271535 0.275916 0.282692 0.284527 0.288625 0.298112 0.300772 0.311523 0.316453 0.318016 0.327154 0.331964 0.336906 0.342465 0.343323 0.346781 0.350526 0.358533 0.359671 0.366462 0.369245 0.373394 0.376134 0.381099 0.385965 0.386586 0.392205 0.393442 0.400005 0.408622 0.410838 0.417262 0.419151 0.426528 0.429115 0.432202 0.435866 0.442472 0.444817 0.453902 0.464790 0.467763 0.470156 0.477464 0.482843 0.489595 0.499941 0.505563 0.510433 0.526182 0.539952 0.548165 0.549260 0.559428 0.574441 0.594054 0.598291 0.608794 0.613432 0.620432 0.622131 0.627689 0.630272 0.637678 0.640945 0.651431 0.655214 0.661093 0.673564 0.693616 0.700835 0.709222 0.716556 0.721603 0.732140 0.752620 0.759875 0.779738 0.792990 0.819891 0.833660 0.839430 0.855685 0.885161 0.904286 0.913075 0.919510 0.925223 0.925942 0.931032 0.942202 0.949729 0.969885 0.977734 0.994967 1.013219 1.026022 1.034232 1.051817 1.059642 1.065949 1.088661 1.096375 1.118122 1.125798 1.129489 1.148896 1.169923 1.179322 1.199899 1.213141 1.229567 1.238786 1.271130 1.288578 1.323316 1.336791 1.359318 1.385388 1.415179 1.453422 1.504783 1.523961 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6PY 6PZ 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 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13239 0.85933 0.95689 0.88756 1.23194 1.03397 1.17436 0.47290 0.24390 0.40863 1.13253 0.85915 0.97463 0.85911 1.04919 1.24723 1.08103 0.36883 0.38436 0.28577 1.17434 0.81391 0.72016 0.68279 0.82874 0.86303 0.92189 0.03195 0.04855 0.21554 1.17427 0.81389 0.72095 0.68449 0.87892 0.83605 0.93310 0.06069 0.05269 0.18080 1.17425 0.81405 0.71712 0.74539 0.85968 0.91641 0.90063 0.07426 0.22599 0.18906 1.17440 0.81389 0.75539 0.40514 0.76396 0.90106 0.91620 0.19566 -0.16907 -0.32909 1.17440 0.81388 0.75357 0.40837 0.85240 0.81796 0.90764 -0.03113 0.07870 -0.28336 1.17441 0.81393 0.75592 0.39765 0.87398 0.83852 0.86270 -0.08555 -0.03016 -0.11740 1.17470 0.81376 0.80774 0.28954 0.71750 0.91085 0.78351 0.17020 0.12799 0.08312 1.17436 0.81401 0.74890 0.55426 0.77137 0.92543 0.92312 0.25645 0.09327 0.15604 1.17440 0.81401 0.75385 0.56565 0.75912 0.92093 0.93100 0.23705 0.07630 0.19580 1.17437 0.81401 0.75042 0.56435 0.87825 0.82823 0.91193 0.17746 0.21482 0.07823 1.17440 0.81402 0.75383 0.55782 0.86364 0.81448 0.93290 0.11705 0.17715 0.20941 1.17439 0.81403 0.75028 0.56374 0.89553 0.85030 0.86746 0.14174 0.23040 0.12877 1.17440 0.81403 0.75288 0.55761 0.88718 0.84008 0.88259 0.08195 0.18352 0.23777 1.17441 0.81412 0.75394 0.53296 0.75642 0.91743 0.93136 0.24714 0.00224 0.12030 1.17442 0.81413 0.75566 0.52373 0.75321 0.92407 0.92591 0.24566 0.04913 0.05678 1.17441 0.81412 0.75474 0.53077 0.86007 0.80999 0.93422 0.05554 0.14486 0.15912 1.17442 0.81413 0.75535 0.52535 0.87117 0.81847 0.91462 0.15031 0.21159 -0.00903 1.17442 0.81417 0.75463 0.53841 0.75847 0.93624 0.90821 0.24405 0.13654 -0.02045 1.17442 0.81414 0.75513 0.52158 0.88449 0.83930 0.87947 0.03222 0.14472 0.18576 1.17442 0.81414 0.75540 0.52044 0.89181 0.84488 0.86599 0.10221 0.19215 0.06707 1.17442 0.81416 0.75530 0.53773 0.87460 0.81453 0.91252 0.15715 0.18037 0.02230 1.17442 0.81418 0.75450 0.53456 0.90056 0.83512 0.86708 0.15594 0.11444 0.09364 0.51587 0.21402 0.51285 0.22890 0.51416 0.26182 0.51459 0.26882 0.51789 0.25690 0.51586 0.25546 0.51320 0.22602 0.51625 0.25679 0.51485 0.23839 0.51605 0.25048 0.51658 0.26063 0.51616 0.26014 0.51606 0.25887 0.51608 0.25882 0.51602 0.25747 0.51637 0.26098 0.51638 0.26124 0.51588 0.25604 0.47293 0.14969 0.51619 0.25815 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 42 43 44 O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.401857 -0.241822 -0.300906 -0.335854 -0.616831 0.572474 0.507565 0.515989 0.121091 -0.417218 -0.428107 -0.392085 -0.414691 -0.416629 -0.412004 -0.250323 -0.222713 -0.237861 -0.226380 -0.244687 -0.231228 -0.228520 -0.243083 -0.244431 0.270104 0.258246 0.224022 0.216590 0.225214 0.228683 0.260779 0.226958 0.246756 0.233466 0.222791 0.223700 0.225069 0.225093 0.226505 0.222644 0.222380 0.228078 0.377377 0.225659 0.00000 -3.37115768e-01 -3.49922458e-01 -3.32889523e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8569 -0.8894 -0.8461 1.4971 -136.9532 -132.2758 -130.5084 -1.2147 1.6308 -0.6968 -3.7074 0.9700 2.7374 -1.2147 1.6308 -0.6968 -12.3003 10.5141 7.7814 -22.0529 -31.7195 31.2073 -9.3773 -11.4401 -25.6062 13.6715 -6309.4699 -2619.7738 -1172.1949 -42.7944 173.0609 -224.6923 -239.3830 76.0468 -84.8707 -1624.9220 -1225.3028 -688.6914 -4.5254 91.5030 6.9377 0 -999.4730228 6.762E-9 3.342E-5 -2.7563703,0.72115,2.0352203,-0.9031317,1.2124961,-0.5180861 C01 [X(C22H20O2)] -0.3371158 -0.3499225 -0.3328895 @ 0.000020758 -0.000002685 0.000035806 0.000034974 0.000072845 0.000100263 0.000089301 -0.000049678 0.000012314 -0.000088282 0.000174141 0.000031869 -0.000011930 0.000006497 -0.000008301 -0.000006105 -0.000002265 0.000000453 0.000023869 -0.000017883 0.000006118 0.000015815 -0.000016418 0.000013623 -0.000050149 -0.000188290 -0.000186852 0.000000568 -0.000004226 -0.000010796 0.000004646 0.000012280 0.000005355 -0.000012536 0.000001936 0.000000007 -0.000014375 -0.000005510 -0.000008621 -0.000003808 0.000011733 0.000007227 -0.000015165 0.000003238 -0.000003785 0.000001066 0.000006730 0.000006934 -0.000002605 -0.000005178 -0.000009538 0.000002233 0.000004032 -0.000006792 0.000005000 -0.000000523 -0.000000370 0.000004078 -0.000004814 0.000011590 -0.000014373 -0.000006001 -0.000000843 0.000005510 0.000002446 0.000014667 0.000000119 0.000002931 -0.000006827 0.000005368 0.000000169 -0.000003797 -0.000007117 0.000009934 0.000008419 0.000009581 -0.000023379 -0.000013607 -0.000005085 -0.000001726 -0.000012869 0.000003500 0.000004154 0.000003474 0.000001672 -0.000010002 0.000007220 -0.000003084 -0.000003190 -0.000005008 -0.000001897 0.000002376 -0.000005785 0.000002309 -0.000001580 0.000005548 0.000005503 -0.000006521 -0.000002283 0.000006264 0.000004266 0.000006777 0.000002416 -0.000000851 0.000008041 -0.000002002 0.000004816 0.000001983 -0.000003544 0.000001491 -0.000008704 0.000002133 0.000004094 0.000000221 0.000001000 0.000005717 0.000005274 -0.000002618 0.000000254 -0.000001557 -0.000001769 0.000005221 0.000006209 0.000003455 0.000003036 -0.000004502 0.000003012 0.000002893 -0.000000270 -0.000007702 0.000003491 0.000001716 296.2341999999998 AuxInfo=1/0/N:24,20,23,21,22,16,17,18,19,14,15,10,11,12,13,5,8,6,7,3,4,9,1,2/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,22.3,24.1/rA:44OO1CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s1s2s4;s6;s6;s7;s7;s8;s8;s10;s11;s12;s13;s16s17;s14;s15;s18s19;s21s22;s3;s4;s5;s5;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s1;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000230457 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C22H20O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 296.2341999999998 0 1 AuxInfo=1/0/N:24,20,23,21,22,16,17,18,19,14,15,10,11,12,13,5,8,6,7,3,4,9,1,2/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,22.3,24.1/rA:44OO1CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s1s2s4;s6;s6;s7;s7;s8;s8;s10;s11;s12;s13;s16s17;s14;s15;s18s19;s21s22;s3;s4;s5;s5;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s1;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28467.inp" -scrdir="/scratch/" chk=000230457-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 000230457 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000209 0.000062 0.073099 0.026050 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.094818e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1934.2217899717 280 656 280 84 84 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 44 44 44 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 0 0 0 296.2341999999998 AuxInfo=1/0/N:24,20,23,21,22,16,17,18,19,14,15,10,11,12,13,5,8,6,7,3,4,9,1,2/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,22.3,24.1/rA:44OO1CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s1s2s4;s6;s6;s7;s7;s8;s8;s10;s11;s12;s13;s16s17;s14;s15;s18s19;s21s22;s3;s4;s5;s5;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s1;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.318830 0.000000 3.656654 2.999582 0.000000 2.418726 2.486049 1.571048 0.000000 3.840842 3.342957 1.566648 2.591382 0.000000 4.869874 4.466483 1.529247 2.552606 2.559676 0.000000 3.290348 3.202763 2.579749 1.537321 3.964153 3.026913 0.000000 5.241652 4.287362 2.565315 3.933085 1.522104 3.169428 5.124032 0.000000 1.400797 1.252699 2.541712 1.524463 2.998782 3.894833 2.486688 4.281684 0.000000 5.222549 5.394396 2.566898 3.156015 3.155726 1.419856 3.685838 3.898380 4.572479 0.000000 6.020794 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5.272072 5.057656 3.436630 2.693090 4.056174 4.963465 6.578249 6.409048 4.994905 4.617168 4.093856 7.070708 4.883264 3.082069 2.751971 1.780610 0.000000 4.695760 5.276803 2.778853 3.035362 3.025967 2.186193 3.836865 4.029346 4.311343 1.097867 3.434896 5.059705 3.883392 5.318135 4.150635 2.168839 3.915416 6.054815 5.113783 3.437525 6.412933 5.482778 6.082696 6.486739 3.839108 2.431329 3.809861 2.361870 0.000000 6.158601 4.978914 2.754734 3.855288 3.870207 2.172958 3.781968 3.839174 4.891415 3.429250 1.096575 3.693335 4.527422 4.144045 4.256943 3.914779 2.177232 4.371525 5.095924 3.441364 4.794372 4.892455 5.030328 5.139185 2.342879 4.558248 4.659683 4.479290 4.343408 0.000000 4.036539 2.590137 3.139562 2.775688 4.391517 3.969855 2.181381 5.128484 2.835504 5.127958 4.135810 1.096385 3.437777 5.058570 6.294961 6.162754 5.364804 2.176873 3.920771 6.268399 6.166059 7.217463 3.443459 7.166190 2.513407 3.824980 4.366175 5.198879 5.458020 3.645507 0.000000 4.054463 4.970336 3.801542 2.752756 4.921300 3.640515 2.176583 6.221954 3.896485 3.433936 4.456533 3.437123 1.096446 7.091196 6.861093 4.114872 5.003857 3.916518 2.177334 4.859173 8.357932 8.164287 3.441197 8.839639 4.469413 2.346836 5.252191 4.795470 3.312627 5.030424 4.344301 0.000000 5.116423 3.370726 3.274767 4.282696 2.735385 4.395435 5.276735 2.178363 4.002343 5.489284 4.784244 5.225236 6.592546 1.097890 3.433944 6.652753 6.083118 6.496390 7.640823 6.912328 2.178763 3.918313 7.603695 3.444042 2.721392 5.024727 2.541477 3.766027 5.648859 4.346306 4.428716 6.946443 0.000000 6.458704 6.085567 3.658179 4.960599 2.776007 3.401739 6.087901 2.176558 5.726236 3.390115 4.015964 6.811847 6.736556 3.434286 1.096821 4.000437 4.543821 7.985164 7.921521 4.541889 3.918668 2.178388 8.486313 3.443038 4.192678 4.933736 3.687762 2.470533 3.497963 4.525852 6.673424 6.519915 4.340637 0.000000 7.065167 7.526551 4.742292 5.176213 5.175691 3.453585 5.458276 5.727515 6.615237 2.176459 3.914417 6.530103 5.070734 7.007480 5.344776 1.096225 3.436887 7.157725 5.856664 2.180183 7.810602 6.359057 6.863694 7.531502 5.591272 4.687192 6.128207 4.571174 2.491283 5.010992 7.095987 4.477594 7.537710 4.497186 0.000000 8.121513 7.330853 4.735642 5.705028 5.716632 3.450281 5.429610 5.599314 7.017070 3.913490 2.176812 5.549343 5.588336 6.168514 5.428571 3.437213 1.095868 5.813433 5.849710 2.178981 6.549610 5.856455 5.960102 6.407292 4.699587 6.077744 6.697058 5.953470 5.011279 2.502948 5.828443 5.871591 6.624230 5.335944 4.345884 0.000000 5.973898 4.956912 5.239361 4.744446 6.687036 5.535074 3.445987 7.383138 5.048661 6.533744 5.283204 2.174605 3.916014 7.336727 8.385577 7.203119 6.089888 1.095950 3.437884 7.009655 8.289553 9.232917 2.179554 9.193608 4.704551 5.584475 6.798165 7.376835 7.024303 4.783478 2.501945 5.012455 6.779895 8.671541 8.091926 6.256108 0.000000 5.983474 6.524743 5.666980 4.734047 7.051430 5.312876 3.446397 8.187192 5.712528 5.317887 5.549035 3.920232 2.176119 8.867590 8.826387 5.563887 5.787336 3.438862 1.095744 5.796629 10.034689 9.999135 2.179934 10.558495 5.988872 4.699330 7.401742 7.103280 5.531484 5.917997 5.016501 2.503051 8.642523 8.562004 5.940745 6.309840 4.346520 0.000000 8.493353 8.359026 5.477264 6.216431 6.223091 3.948029 6.110699 6.366312 7.702768 3.443466 3.444255 6.739975 5.824089 7.361517 5.899936 2.182980 2.181870 7.069137 6.200983 1.095838 7.879433 6.532137 6.819747 7.507334 5.925477 6.136211 7.276261 5.998721 4.341446 4.347873 7.256652 5.649593 7.939838 5.332582 2.514895 2.514624 7.782395 6.323848 0.000000 7.615016 5.823867 5.327243 6.601893 4.721211 5.997929 7.476371 3.453126 6.494813 7.057013 5.962666 7.282952 8.739188 2.177167 3.918027 7.936252 6.978325 8.392374 9.683956 7.905964 1.096176 3.438562 9.532895 2.180271 4.720328 7.312593 4.799135 5.572131 7.395172 5.402964 6.455307 9.108933 2.506679 5.014834 8.826945 7.242856 8.507864 10.669139 8.776251 0.000000 8.574156 7.720964 5.572042 7.061125 4.743517 5.313861 8.071308 3.450879 7.678706 5.581235 5.368818 8.496889 8.849817 3.916512 2.177648 5.892078 5.689548 9.595320 9.909317 5.946666 3.438892 1.096087 10.254307 2.179408 5.699371 7.249661 5.491592 4.789323 5.914861 5.552826 8.164168 8.788344 5.014388 2.504795 6.426012 6.090970 10.085192 10.606054 6.513687 4.346743 0.000000 6.750409 6.528491 6.222175 5.475266 7.753109 6.082847 3.938302 8.664222 6.156750 6.620022 5.905010 3.444702 3.443034 8.974361 9.469516 6.965044 6.289006 2.182299 2.181214 6.812523 10.012947 10.460536 1.095796 10.715041 6.085364 5.919406 8.015867 8.143756 7.064050 5.818240 4.348287 4.347213 8.583698 9.476307 7.622135 6.492772 2.513457 2.514534 7.372196 10.424248 11.174755 0.000000 0.996705 2.390233 4.406849 3.285177 4.455596 5.727396 4.071195 5.740529 1.967785 6.163758 6.826064 4.587907 4.889104 5.990485 6.973206 7.521853 8.076689 5.724246 5.971446 8.385975 7.357856 8.180422 6.336510 8.352234 4.669999 3.391736 3.639747 4.742357 5.643423 6.858757 4.426252 4.979422 5.300834 7.129873 8.041336 8.946777 6.358819 6.752009 9.437573 7.777904 9.122731 7.318576 0.000000 9.046003 7.627879 6.217095 7.712865 5.467509 6.366880 8.643374 3.945681 7.987875 7.100687 6.213777 8.697501 9.694359 3.443858 3.444990 7.636430 6.816389 9.774368 10.671374 7.508958 2.182878 2.181816 10.711380 1.095964 5.909683 8.202480 5.914806 5.960175 7.506409 5.937090 8.083066 9.881505 4.350240 4.349011 8.382141 7.010078 10.021300 11.529728 8.173096 2.514421 2.513738 11.595870 9.393406 0.000000 C22H20O2 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 0 0 0 296.2341999999998 AuxInfo=1/0/N:24,20,23,21,22,16,17,18,19,14,15,10,11,12,13,5,8,6,7,3,4,9,1,2/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,22.3,24.1/rA:44OO1CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s1s2s4;s6;s6;s7;s7;s8;s8;s10;s11;s12;s13;s16s17;s14;s15;s18s19;s21s22;s3;s4;s5;s5;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s1;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3274995 0.1800835 0.1415434 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= 17020 NPrTT= 87300 LenC2= 15087 LenP2D= 47698. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 8.08D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 269 270 270 272 272 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -999.077748143027 -999.115615257866 -0.037867114839 -999.323757757820 -0.208142499954 -998.491146226324 0.832611531497 -999.397527737350 -0.906381511027 -999.471830858155 -0.074303120805 -999.472888511835 -0.001057653680 -999.473079875195 -0.000191363360 -999.473104000590 -0.000024125394 -999.472976876423 0.000127124167 -999.472975262313 0.000001614110 -999.472977924607 -0.000002662295 -999.472978066657 -0.000000142049 -999.472978165036 -0.000000098379 -999.472978170097 -0.000000005061 -999.472978170411 -0.000000000315 -999.472978170376 0.000000000035 -999.472978170431 -0.000000000055 -999.472978170 18 9.942702782666e+02 -6.193948546987e+03 2.265983500579e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=785189012. IVT= 257662 IEndB= 257662 NGot= 939524096 MDV= 165428965 LenX= 165428965 LenY= 165350124 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= 39340 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523372 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=784944338. 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.65D-14 1.00D-09 XBig12= 4.26D+02 6.29D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.65D-14 1.00D-09 XBig12= 1.11D+02 1.96D+00. 132 vectors produced by pass 2 Test12= 1.65D-14 1.00D-09 XBig12= 5.50D-01 5.11D-02. 132 vectors produced by pass 3 Test12= 1.65D-14 1.00D-09 XBig12= 1.85D-04 9.40D-04. 89 vectors produced by pass 4 Test12= 1.65D-14 1.00D-09 XBig12= 4.76D-08 2.09D-05. 12 vectors produced by pass 5 Test12= 1.65D-14 1.00D-09 XBig12= 6.68D-12 1.48D-07. 3 vectors produced by pass 6 Test12= 1.65D-14 1.00D-09 XBig12= 2.16D-15 2.82D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 632 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 240.005 8.793 229.690 -8.895 -16.486 209.567 374.764 21.543 433.033 -36.013 -64.395 476.965 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5776.200S Thu Jan 4 11:00:54 2018 -18.81709 -18.77288 -10.04287 -9.93185 -9.92173 -9.91937 -9.91232 -9.90873 -9.90700 -9.90675 -9.90646 -9.90628 -9.90570 -9.90411 -9.90381 -9.90377 -9.90361 -9.90148 -9.90052 -9.90008 -9.89980 -9.89929 -9.89706 -9.89669 -1.02278 -0.94213 -0.79058 -0.77641 -0.76969 -0.74466 -0.70470 -0.67991 -0.67493 -0.67209 -0.66655 -0.65821 -0.62987 -0.58691 -0.55737 -0.54967 -0.54400 -0.53916 -0.53221 -0.51746 -0.50273 -0.46978 -0.46180 -0.45244 -0.44650 -0.42372 -0.42030 -0.41380 -0.40518 -0.39989 -0.39720 -0.39614 -0.39303 -0.37848 -0.37264 -0.36968 -0.36616 -0.36497 -0.36267 -0.34879 -0.34026 -0.33401 -0.32084 -0.31728 -0.31464 -0.31077 -0.30498 -0.30109 -0.29416 -0.28918 -0.28762 -0.28529 -0.28104 -0.24144 -0.22718 -0.22303 -0.22152 -0.22056 -0.21618 -0.21006 -0.06459 -0.04196 -0.03968 -0.03318 -0.03211 -0.02878 -0.02710 0.03404 0.07876 0.08712 0.09074 0.09138 0.09592 0.10026 0.10061 0.10526 0.12116 0.12843 0.13160 0.13401 0.13556 0.13941 0.14101 0.14349 0.14587 0.14881 0.15869 0.16114 0.16781 0.17352 0.17565 0.18446 0.19180 0.20189 0.20381 0.21368 0.21582 0.21929 0.22624 0.23132 0.23894 0.24211 0.24723 0.25574 0.25977 0.26910 0.27155 0.27593 0.28270 0.28454 0.28864 0.29813 0.30076 0.31151 0.31646 0.31804 0.32716 0.33198 0.33689 0.34247 0.34333 0.34679 0.35051 0.35854 0.35968 0.36645 0.36924 0.37339 0.37613 0.38113 0.38596 0.38658 0.39219 0.39343 0.39999 0.40862 0.41086 0.41726 0.41916 0.42653 0.42910 0.43221 0.43586 0.44248 0.44482 0.45391 0.46478 0.46778 0.47016 0.47746 0.48284 0.48960 0.49993 0.50557 0.51043 0.52616 0.53997 0.54817 0.54927 0.55942 0.57447 0.59408 0.59829 0.60881 0.61344 0.62043 0.62213 0.62770 0.63028 0.63766 0.64093 0.65143 0.65518 0.66108 0.67350 0.69361 0.70083 0.70922 0.71655 0.72161 0.73214 0.75264 0.75988 0.77976 0.79300 0.81993 0.83368 0.83944 0.85574 0.88518 0.90429 0.91309 0.91951 0.92522 0.92595 0.93104 0.94222 0.94972 0.96988 0.97775 0.99497 1.01322 1.02603 1.03422 1.05183 1.05961 1.06594 1.08867 1.09640 1.11813 1.12579 1.12951 1.14890 1.16993 1.17933 1.19991 1.21315 1.22956 1.23880 1.27113 1.28858 1.32333 1.33679 1.35933 1.38539 1.41520 1.45344 1.50477 1.52397 1.56497 1.66018 1.75045 22.28155 22.35631 22.36644 22.46522 22.54048 22.54710 22.55929 22.55991 22.56388 22.56780 22.62762 22.64733 22.66302 22.67578 22.68829 22.69344 22.69824 22.71105 22.72683 22.77509 22.78840 22.79325 41.45695 41.55412 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 42 43 44 O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.401876 -0.241898 -0.300881 -0.335763 -0.616623 0.572282 0.507296 0.516129 0.121205 -0.417192 -0.427976 -0.392039 -0.414628 -0.416777 -0.411941 -0.250324 -0.222707 -0.237826 -0.226383 -0.244667 -0.231272 -0.228452 -0.243072 -0.244486 0.270075 0.258224 0.223906 0.216535 0.225206 0.228660 0.260801 0.226940 0.246722 0.233485 0.222806 0.223704 0.225049 0.225120 0.226498 0.222645 0.222368 0.228086 0.377358 0.225683 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O C C C C C C C C C C C C C C C C C C C C C C -0.024518 -0.241898 -0.030806 -0.077539 -0.176181 0.572282 0.507296 0.516129 0.121205 -0.191986 -0.199316 -0.131238 -0.187688 -0.170054 -0.178456 -0.027517 0.000997 -0.012777 -0.001263 -0.018169 -0.008627 -0.006084 -0.014987 -0.018804 0.00000 3.33718551e-01 3.84397540e-01 -2.96496520e-01 2.40004650e+02 8.79327523e+00 2.29689741e+02 -8.89458001e+00 -1.64860867e+01 2.09566952e+02 -8.8375 -3.3061 -0.0007 -0.0006 -0.0004 2.2548 20.5271 22.9425 23.7723 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.0551 22.6443 23.5184 31.9568 44.3992 47.8053 52.5196 66.5302 106.3389 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