Gaussian 09 GINC-KIMIK2022 CBGUSER 000292828 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 176.12719999999996 0 1 AuxInfo=1/0/N:14,10,11,13,9,8,7,6,4,5,3,12,1,2/E:(2,3)/CRV:12.3,14.1/rA:38OO1CCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s6;s7;s8;s5;s5;s1s2s3;s9;s13;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14129.inp" -scrdir="/scratch/" chk=000292828.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 000292828 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 16 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 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 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 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 (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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 12 38 12 4 5 12 15 6 16 17 10 11 18 7 19 20 8 21 22 9 23 24 13 25 26 27 28 29 30 31 32 14 33 34 35 36 37 1.383 0.9917 1.2079 1.5389 1.5552 1.5115 1.1242 1.5341 1.1079 1.1099 1.5329 1.5295 1.1205 1.5343 1.1075 1.1082 1.5347 1.107 1.1076 1.5344 1.1071 1.1073 1.5353 1.1069 1.1071 1.0961 1.0955 1.0968 1.0947 1.0952 1.1012 1.5271 1.1076 1.1077 1.096 1.0959 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 4 4 4 5 5 12 3 3 3 6 6 16 3 3 3 10 10 11 4 4 4 7 7 19 6 6 6 8 8 21 7 7 7 9 9 23 8 8 8 13 13 25 5 5 5 27 27 28 5 5 5 30 30 31 1 1 2 9 9 9 14 14 33 13 13 13 35 35 36 1 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 38 5 12 15 12 15 15 6 16 17 16 17 17 10 11 18 11 18 18 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 13 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 2 3 3 14 33 34 33 34 34 35 36 37 36 37 37 112.9879 112.4452 108.9916 108.803 110.596 107.6498 108.2477 111.8978 109.2614 109.899 109.8116 110.0958 105.6836 110.01 112.5708 106.604 110.8128 108.2468 108.4047 111.2273 110.0671 110.0966 109.9173 109.8111 105.5694 111.353 110.0031 109.8838 109.8366 109.7882 105.8279 111.4035 109.9238 109.8605 109.8765 109.8477 105.7755 111.4729 109.9999 109.9628 109.7735 109.756 105.7152 111.0382 112.031 111.9329 107.3168 106.8201 107.4223 111.9294 111.4004 111.7351 107.4446 106.8957 107.1579 118.7927 109.3148 131.8913 111.7074 109.8745 109.8531 109.7097 109.6974 105.8294 111.6094 111.629 111.1814 107.37 107.4012 107.4197 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 38 38 5 5 5 12 12 12 15 15 15 4 4 4 12 12 12 15 15 15 4 4 5 5 15 15 3 3 3 16 16 16 17 17 17 3 3 3 11 11 11 18 18 18 3 3 3 10 10 10 18 18 18 4 4 4 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 8 8 8 25 25 25 26 26 26 9 9 9 33 33 33 34 34 34 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 12 12 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 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 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 2 3 6 16 17 6 16 17 6 16 17 10 11 18 10 11 18 10 11 18 1 2 1 2 1 2 7 19 20 7 19 20 7 19 20 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 13 25 26 13 25 26 13 25 26 14 33 34 14 33 34 14 33 34 35 36 37 35 36 37 35 36 37 0.1143 179.7624 -164.7345 -42.9045 72.6282 72.2619 -165.9081 -50.3754 -45.5781 76.252 -168.2153 176.823 -59.0603 59.6734 -61.078 63.0387 -178.2277 56.9952 -178.8881 -60.1545 -115.9885 63.5972 119.9084 -60.5059 2.2012 -178.2131 -178.5399 59.389 -56.5832 59.9464 -62.1246 -178.0968 -56.0147 -178.0858 65.942 -172.084 -52.1053 68.6345 62.7864 -177.2349 -56.4951 -55.9624 64.0163 -175.2439 66.1743 -173.5027 -53.6787 -170.1537 -49.8307 69.9933 -51.5004 68.8227 -171.3533 -179.5185 -57.509 58.6153 -57.3606 64.6489 -179.2268 58.3592 -179.6313 -63.507 -179.9941 57.9665 -58.0348 57.9001 -64.1393 179.8594 -58.0724 179.8881 63.8869 179.9992 -57.9928 58.039 -57.9341 64.0739 -179.8942 58.0325 -179.9596 -63.9277 -179.9881 58.0136 -58.0203 57.8733 -64.1251 179.8411 -57.9084 -179.9068 64.0594 60.0707 -60.0947 179.9696 -177.8362 61.9983 -57.9373 -61.9867 177.8478 57.9122 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 215 228 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 43144 LenC2= 7615 LenP2D= 24439. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.30D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 215 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00163 0.00262 0.00283 0.00301 0.00308 0.00311 0.00317 0.00329 0.00356 0.00408 0.00552 0.01918 0.03213 0.03399 0.03410 0.03413 0.03434 0.03473 0.03477 0.03973 0.04160 0.04563 0.04710 0.04769 0.04774 0.04785 0.04803 0.04847 0.04994 0.05135 0.05424 0.05432 0.05480 0.05534 0.05566 0.05609 0.05943 0.08333 0.08351 0.08406 0.08415 0.08433 0.08437 0.12203 0.12251 0.12258 0.12270 0.12281 0.12284 0.14111 0.15794 0.15916 0.16000 0.16000 0.16000 0.16006 0.16019 0.16047 0.16208 0.17239 0.17878 0.18041 0.18572 0.21477 0.21848 0.21904 0.21911 0.21943 0.22373 0.23548 0.25489 0.28245 0.28623 0.28952 0.28966 0.29011 0.29031 0.29138 0.29431 0.29636 0.31013 0.31307 0.31647 0.31952 0.32704 0.32814 0.32840 0.32848 0.32856 0.32861 0.32873 0.32898 0.32912 0.32916 0.32931 0.33406 0.33843 0.34055 0.34108 0.34136 0.34170 0.34205 0.34223 0.34245 0.35795 0.44417 0.48963 0.87634 RFO step: Lambda=-2.30367026D-07. 1 2 3 0.00149948 0.00000145 0.00000000 0.00000105 0.00000020 0.00000020 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 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 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 2.65813 1.88388 2.36801 2.93215 2.97701 2.87415 2.09174 2.92022 2.09579 2.09058 2.92427 2.92258 2.09934 2.91979 2.09775 2.09677 2.92032 2.09848 2.09745 2.92008 2.09823 2.09804 2.92136 2.09840 2.09809 2.08920 2.08888 2.08974 2.08651 2.08953 2.08734 2.91773 2.09630 2.09636 2.09097 2.09113 2.08943 1.89943 1.96721 1.91968 1.90625 1.93506 1.86618 1.86574 1.98015 1.88941 1.90559 1.91018 1.90490 1.87046 1.94810 1.98250 1.82458 1.93631 1.88105 1.88401 1.96857 1.91357 1.91010 1.91022 1.90018 1.85786 1.97644 1.90992 1.90415 1.90791 1.90652 1.85495 1.97856 1.90828 1.90526 1.90782 1.90590 1.85388 1.97792 1.90953 1.90738 1.90590 1.90538 1.85361 1.92630 1.94750 1.94271 1.88912 1.87798 1.87768 1.95409 1.91823 1.94165 1.88028 1.87922 1.88796 2.11132 1.95449 2.21735 1.97260 1.90526 1.90424 1.91224 1.91171 1.85401 1.93662 1.93733 1.94728 1.87745 1.88121 1.88112 0.01274 -3.12217 -2.92628 -0.80249 1.22822 1.18782 -2.97158 -0.94087 -0.85467 1.26912 -2.98336 3.05774 -1.02040 1.02905 -1.06484 1.14020 -3.09353 0.96289 -3.11526 -1.06580 -2.32846 0.82030 1.76715 -1.36727 -0.26086 2.88791 -3.13831 1.01147 -1.02023 1.03273 -1.10067 -3.13237 -1.00923 3.14055 1.10885 -2.98774 -0.88651 1.21137 1.06535 -3.11661 -1.01872 -0.99377 1.10746 -3.07785 1.03897 3.12793 -1.06467 -3.03297 -0.94400 1.14658 -0.97564 1.11332 -3.07928 3.13336 -1.01663 1.00615 -1.01454 1.11865 3.14143 1.00967 -3.14033 -1.11755 -3.12209 1.02777 -0.99344 1.02678 -1.10654 -3.12775 -0.99620 -3.12953 1.13246 3.13965 -1.01220 1.01056 -1.00995 1.12139 -3.13904 1.01135 -3.14050 -1.11774 -3.13319 1.01725 -1.00187 1.01663 -1.11611 -3.13522 -1.00299 -3.13573 1.12834 1.04257 -1.04412 3.14062 -3.11179 1.08470 -1.01374 -1.08457 3.11192 1.01348 0.00025 0.00005 -0.00002 -0.00002 -0.00007 0.00005 -0.00002 -0.00002 0.00001 0.00000 -0.00006 0.00003 0.00000 -0.00005 0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00004 0.00001 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00002 0.00002 0.00000 0.00003 0.00000 -0.00002 0.00001 0.00001 0.00002 0.00002 0.00000 -0.00005 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00004 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00003 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00006 0.00002 0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00004 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00003 0.00001 -0.00003 0.00000 0.00003 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00028 0.00006 -0.00003 -0.00019 0.00010 0.00034 -0.00003 -0.00002 0.00000 0.00001 -0.00017 0.00003 -0.00004 -0.00012 0.00004 0.00001 -0.00010 0.00005 0.00004 -0.00009 0.00004 0.00005 -0.00005 0.00004 0.00004 0.00005 0.00007 0.00004 0.00005 0.00008 0.00008 -0.00006 0.00003 0.00003 0.00006 0.00007 0.00004 -0.00012 -0.00014 -0.00010 0.00019 0.00013 0.00012 -0.00020 -0.00010 -0.00004 -0.00005 0.00007 -0.00001 0.00015 0.00027 -0.00021 -0.00031 0.00005 0.00008 0.00009 -0.00001 0.00000 -0.00010 0.00006 0.00000 0.00005 -0.00019 0.00011 -0.00002 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-0.00002 -0.00003 -0.00001 0.00002 0.00003 -0.00002 -0.00002 -0.00003 0.00000 0.00004 0.00004 0.00037 0.00000 0.00108 0.00087 0.00098 0.00132 0.00110 0.00122 0.00133 0.00112 0.00123 0.00058 0.00020 0.00044 0.00053 0.00015 0.00039 0.00025 -0.00014 0.00010 -0.00111 -0.00152 -0.00114 -0.00154 -0.00094 -0.00135 0.00017 0.00021 0.00022 0.00042 0.00046 0.00046 0.00030 0.00034 0.00034 -0.00058 -0.00060 -0.00068 -0.00012 -0.00014 -0.00022 -0.00057 -0.00058 -0.00067 0.00111 0.00110 0.00102 0.00052 0.00051 0.00043 0.00097 0.00096 0.00089 0.00079 0.00070 0.00076 0.00069 0.00059 0.00066 0.00068 0.00058 0.00065 -0.00033 -0.00028 -0.00026 -0.00026 -0.00022 -0.00019 -0.00031 -0.00026 -0.00023 -0.00011 -0.00018 -0.00013 -0.00016 -0.00023 -0.00018 -0.00017 -0.00024 -0.00019 -0.00032 -0.00031 -0.00031 -0.00027 -0.00025 -0.00026 -0.00030 -0.00028 -0.00029 -0.00004 -0.00002 -0.00003 -0.00007 -0.00004 -0.00005 -0.00002 0.00000 -0.00001 0.00076 0.00014 -0.00004 -0.00014 -0.00017 0.00033 -0.00005 -0.00001 0.00001 -0.00002 -0.00029 0.00017 -0.00001 -0.00021 0.00005 0.00004 -0.00008 0.00004 0.00004 -0.00012 0.00004 0.00007 -0.00004 0.00004 0.00005 0.00002 0.00008 0.00005 -0.00001 0.00012 0.00005 -0.00004 0.00003 0.00002 0.00007 0.00008 0.00003 -0.00052 0.00002 -0.00006 0.00037 -0.00016 0.00015 -0.00032 -0.00022 -0.00014 0.00007 0.00002 0.00007 0.00024 -0.00009 -0.00035 -0.00025 0.00007 0.00033 0.00033 0.00008 -0.00012 -0.00003 0.00004 -0.00005 0.00007 -0.00034 0.00014 0.00003 0.00004 0.00006 0.00009 -0.00001 0.00000 -0.00006 -0.00002 0.00003 0.00007 -0.00021 0.00002 0.00004 0.00002 0.00006 0.00010 -0.00018 -0.00006 -0.00007 0.00006 0.00030 -0.00004 -0.00004 -0.00007 -0.00021 -0.00001 0.00036 -0.00003 -0.00015 -0.00004 0.00019 -0.00008 0.00000 -0.00004 0.00001 0.00003 0.00009 -0.00003 -0.00003 -0.00015 0.00002 0.00010 0.00010 0.00002 0.00010 0.00024 0.00001 0.00025 0.00048 0.00025 0.00049 0.00068 0.00046 0.00070 0.00088 0.00062 0.00068 0.00069 0.00044 0.00049 0.00031 0.00005 0.00011 -0.00286 -0.00277 -0.00273 -0.00264 -0.00263 -0.00254 0.00142 0.00140 0.00139 0.00174 0.00171 0.00171 0.00140 0.00138 0.00138 -0.00042 -0.00050 -0.00064 0.00005 -0.00003 -0.00016 -0.00059 -0.00066 -0.00080 0.00156 0.00148 0.00127 0.00122 0.00114 0.00093 0.00186 0.00178 0.00157 0.00042 0.00035 0.00056 0.00035 0.00028 0.00049 0.00044 0.00036 0.00057 -0.00019 -0.00016 -0.00021 -0.00017 -0.00014 -0.00019 -0.00034 -0.00031 -0.00035 -0.00057 -0.00068 -0.00053 -0.00060 -0.00070 -0.00055 -0.00051 -0.00061 -0.00047 -0.00035 -0.00030 -0.00038 -0.00025 -0.00020 -0.00029 -0.00040 -0.00036 -0.00044 -0.00006 -0.00005 -0.00006 -0.00011 -0.00010 -0.00011 0.00002 0.00003 0.00003 2.65889 1.88402 2.36797 2.93201 2.97684 2.87448 2.09169 2.92021 2.09580 2.09056 2.92398 2.92274 2.09933 2.91958 2.09780 2.09681 2.92024 2.09852 2.09749 2.91996 2.09827 2.09810 2.92132 2.09844 2.09814 2.08922 2.08896 2.08979 2.08650 2.08965 2.08738 2.91769 2.09632 2.09638 2.09105 2.09121 2.08946 1.89892 1.96723 1.91962 1.90662 1.93490 1.86633 1.86542 1.97993 1.88926 1.90566 1.91020 1.90496 1.87069 1.94801 1.98216 1.82432 1.93638 1.88138 1.88433 1.96865 1.91345 1.91007 1.91027 1.90014 1.85793 1.97610 1.91006 1.90418 1.90795 1.90657 1.85505 1.97855 1.90828 1.90520 1.90780 1.90592 1.85395 1.97771 1.90956 1.90741 1.90592 1.90543 1.85370 1.92613 1.94744 1.94264 1.88919 1.87828 1.87764 1.95406 1.91816 1.94144 1.88027 1.87959 1.88793 2.11117 1.95445 2.21754 1.97252 1.90525 1.90420 1.91225 1.91174 1.85410 1.93659 1.93730 1.94713 1.87748 1.88131 1.88122 0.01276 -3.12207 -2.92604 -0.80247 1.22847 1.18830 -2.97132 -0.94038 -0.85399 1.26958 -2.98266 3.05861 -1.01978 1.02973 -1.06415 1.14064 -3.09304 0.96319 -3.11520 -1.06569 -2.33131 0.81754 1.76442 -1.36991 -0.26349 2.88536 -3.13689 1.01287 -1.01884 1.03447 -1.09896 -3.13066 -1.00783 -3.14126 1.11023 -2.98817 -0.88701 1.21073 1.06540 -3.11663 -1.01889 -0.99436 1.10680 -3.07865 1.04053 3.12942 -1.06340 -3.03175 -0.94286 1.14751 -0.97378 1.11511 -3.07771 3.13379 -1.01628 1.00670 -1.01418 1.11893 -3.14127 1.01010 -3.13997 -1.11698 -3.12228 1.02761 -0.99364 1.02661 -1.10668 -3.12793 -0.99654 -3.12983 1.13210 3.13908 -1.01288 1.01003 -1.01055 1.12068 -3.13960 1.01084 -3.14111 -1.11821 -3.13354 1.01695 -1.00225 1.01639 -1.11631 -3.13551 -1.00339 -3.13609 1.12790 1.04250 -1.04418 3.14057 -3.11191 1.08460 -1.01384 -1.08455 3.11195 1.01351 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000254 0.000024 0.006529 0.001499 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.778214e-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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 12 38 12 4 5 12 15 6 16 17 10 11 18 7 19 20 8 21 22 9 23 24 13 25 26 27 28 29 30 31 32 14 33 34 35 36 37 1.4066 0.9969 1.2531 1.5516 1.5754 1.5209 1.1069 1.5453 1.109 1.1063 1.5475 1.5466 1.1109 1.5451 1.1101 1.1096 1.5454 1.1105 1.1099 1.5452 1.1103 1.1102 1.5459 1.1104 1.1103 1.1056 1.1054 1.1058 1.1041 1.1057 1.1046 1.544 1.1093 1.1093 1.1065 1.1066 1.1057 -DE/DX = 0.0003|-DE/DX = 0.0001|-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 = -0.0001|-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 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 12 4 4 4 5 5 12 3 3 3 6 6 16 3 3 3 10 10 11 4 4 4 7 7 19 6 6 6 8 8 21 7 7 7 9 9 23 8 8 8 13 13 25 5 5 5 27 27 28 5 5 5 30 30 31 1 1 2 9 9 9 14 14 33 13 13 13 35 35 36 1 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 38 5 12 15 12 15 15 6 16 17 16 17 17 10 11 18 11 18 18 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 13 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 2 3 3 14 33 34 33 34 34 35 36 37 36 37 37 108.8296 112.7128 109.9893 109.2201 110.871 106.9244 106.8988 113.4543 108.255 109.1823 109.4455 109.1425 107.1694 111.618 113.5891 104.5405 110.9422 107.7765 107.9456 112.791 109.6394 109.4405 109.4478 108.8724 106.4477 113.2419 109.4303 109.0997 109.3153 109.2354 106.281 113.3632 109.3365 109.1632 109.3098 109.1999 106.2197 113.3266 109.4081 109.2846 109.2 109.1701 106.204 110.369 111.5837 111.3089 108.2389 107.6003 107.5832 111.9613 109.9067 111.2483 107.7321 107.6716 108.172 120.9696 111.9841 127.045 113.0218 109.1631 109.1049 109.5632 109.5328 106.227 110.9599 111.0008 111.571 107.5702 107.7851 107.7804 -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 = -0.0001|-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 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 38 38 5 5 5 12 12 12 15 15 15 4 4 4 12 12 12 15 15 15 4 4 5 5 15 15 3 3 3 16 16 16 17 17 17 3 3 3 11 11 11 18 18 18 3 3 3 10 10 10 18 18 18 4 4 4 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 8 8 8 25 25 25 26 26 26 9 9 9 33 33 33 34 34 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 12 12 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 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 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 2 3 6 16 17 6 16 17 6 16 17 10 11 18 10 11 18 10 11 18 1 2 1 2 1 2 7 19 20 7 19 20 7 19 20 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 13 25 26 13 25 26 13 25 26 14 33 34 14 33 34 14 33 34 35 36 37 35 36 37 35 36 0.7301 -178.8874 -167.6632 -45.9792 70.3716 68.0571 -170.2589 -53.9081 -48.9688 72.7152 -170.9339 175.1955 -58.4649 58.9603 -61.0111 65.3286 -177.2463 55.1694 -178.491 -61.0658 -133.4109 47.0 101.2502 -78.3389 -14.946 165.4649 -179.8119 57.953 -58.4548 59.1713 -63.0639 -179.4717 -57.8246 -180.0597 63.5324 -171.185 -50.7934 69.4064 61.04 -178.5684 -58.3686 -56.939 63.4526 -176.3476 59.5285 179.2174 -61.001 -173.7764 -54.0875 65.6941 -55.9001 63.7887 -176.4297 179.5284 -58.2487 57.6479 -58.1288 64.0941 -180.0093 57.8496 -179.9275 -64.031 -178.8826 58.8868 -56.9196 58.8304 -63.4002 -179.2066 -57.078 -179.3086 64.885 179.8887 -57.9948 57.9007 -57.8658 64.2506 -179.8539 57.9462 -179.9373 -64.0418 -179.5188 58.2841 -57.4027 58.2488 -63.9482 -179.635 -57.467 -179.664 64.6492 59.7347 -59.824 179.9445 -178.2925 62.1488 -58.0828 -62.1414 178.2999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.12719999999996 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17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 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 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13233 0.85939 0.95160 0.87850 1.25379 0.99390 1.21391 0.51293 0.19962 0.42940 1.13244 0.85922 0.97330 0.82480 1.02857 1.30036 1.08730 0.36139 0.44047 0.19990 1.17429 0.81401 0.72421 0.60127 0.88304 0.85709 0.90037 0.00243 0.00045 0.12116 1.17428 0.81415 0.72165 0.65436 0.85389 0.89091 0.92076 0.05454 0.17978 0.21768 1.17434 0.81413 0.72337 0.57295 0.85295 0.87056 0.88408 0.03616 0.09848 0.05112 1.17427 0.81416 0.72179 0.62869 0.86596 0.89331 0.90636 0.04613 0.16113 0.18464 1.17428 0.81420 0.72353 0.61420 0.86672 0.88992 0.90594 0.04814 0.15909 0.19416 1.17429 0.81420 0.72416 0.61192 0.86731 0.88987 0.90477 0.04829 0.16084 0.19010 1.17430 0.81422 0.72527 0.60547 0.86623 0.88908 0.90458 0.04201 0.15464 0.18519 1.17422 0.81427 0.72547 0.69506 0.88832 0.91541 0.91971 0.16808 0.20979 0.22948 1.17419 0.81431 0.72271 0.70287 0.92230 0.92872 0.88021 0.22023 0.24330 0.14434 1.17464 0.81379 0.81078 0.25830 0.72173 0.86859 0.86103 0.19087 0.10055 0.09074 1.17429 0.81427 0.72483 0.59931 0.86129 0.89231 0.90658 0.04604 0.15942 0.18192 1.17423 0.81433 0.72646 0.67271 0.88984 0.91259 0.91636 0.16579 0.21418 0.22352 0.50609 0.25373 0.51416 0.27567 0.51223 0.24975 0.51287 0.28008 0.51459 0.28537 0.51543 0.26867 0.51534 0.28862 0.51475 0.28348 0.51519 0.28933 0.51499 0.28756 0.51510 0.29319 0.51495 0.29158 0.51479 0.26587 0.51539 0.26289 0.51489 0.25812 0.51763 0.25531 0.51491 0.27620 0.50812 0.22709 0.51510 0.28821 0.51500 0.28773 0.51512 0.27130 0.51519 0.27183 0.51574 0.26604 0.47541 0.16020 -0.3865 -0.2440 -1.3806 1.4543 -90.6580 -83.5866 -94.2033 -0.3841 -3.8302 0.7327 -1.1754 5.8961 -4.7207 -0.3841 -3.8302 0.7327 43.6457 43.9559 -14.5712 23.8215 7.4060 -13.5934 -8.4623 -3.0243 1.3522 -1.1907 -7337.5167 -572.1520 -392.9701 18.3486 -45.2559 129.5100 31.8603 -72.9605 -0.4594 -1266.7538 -1305.3637 -195.4907 10.4879 -6.5715 -2.0426 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.12719999999996 AuxInfo=1/0/N:14,10,11,13,9,8,7,6,4,5,3,12,1,2/E:(2,3)/CRV:12.3,14.1/rA:38OO1CCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s6;s7;s8;s5;s5;s1s2s3;s9;s13;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.315789 0.000000 2.427671 2.485933 0.000000 3.617637 3.002074 1.551627 0.000000 3.379770 3.259008 1.575367 2.603255 0.000000 3.882698 3.590025 2.589253 1.545312 3.980822 0.000000 5.377254 4.725180 3.966833 2.573923 5.168184 1.545085 0.000000 6.133497 5.731075 5.169860 3.958984 6.517831 2.580678 1.545365 0.000000 7.619908 6.987348 6.514298 5.156372 7.749093 3.964324 2.582605 1.545238 0.000000 3.309929 3.862729 2.583152 3.969212 1.547459 5.154866 6.496541 7.730620 9.061095 0.000000 4.254499 3.257024 2.612203 3.120624 1.546561 4.622438 5.550410 7.006692 8.073965 2.548979 0.000000 1.406622 1.253096 1.520937 2.516794 2.549957 3.123486 4.516740 5.523000 6.910024 3.054396 3.135806 0.000000 8.568854 8.123753 7.752183 6.504423 9.082532 5.163109 3.966044 2.582522 1.545915 10.311697 9.494456 8.031849 0.000000 10.021730 9.407014 9.076320 7.733166 10.325477 6.505276 5.159537 3.961279 2.576956 11.628726 10.618683 9.397108 1.543994 0.000000 2.401460 3.304604 1.106900 2.182560 2.173079 2.750108 4.213371 5.223054 6.647252 2.745969 3.530396 2.125376 7.770771 9.159366 0.000000 4.490350 4.009901 2.171547 1.109045 2.716692 2.181529 2.812702 4.255439 5.290725 4.157859 3.256967 3.459905 6.698249 7.832156 2.582761 0.000000 4.021074 2.703480 2.181615 1.106287 2.924198 2.175559 2.796226 4.237249 5.260436 4.348170 2.865217 2.702706 6.668968 7.793831 3.088248 1.782757 0.000000 4.225900 4.231445 2.143529 2.763478 1.110925 4.117958 5.154901 6.527456 7.680069 2.162981 2.164429 3.459823 9.038620 10.229859 2.431686 2.423656 3.255745 0.000000 3.948655 4.266873 2.823318 2.184806 4.209965 1.110082 2.182131 2.813447 4.261332 5.203849 5.154136 3.520871 5.290111 6.697972 2.529267 2.535621 3.094267 4.201026 0.000000 3.399106 3.068998 2.823914 2.181852 4.338126 1.109565 2.174279 2.801992 4.238298 5.346961 4.908856 2.774547 5.267792 6.667335 3.035905 3.097189 2.529574 4.721772 1.777894 0.000000 6.009413 5.425544 4.256442 2.805673 5.234946 2.182192 1.110468 2.180948 2.819495 6.624778 5.632854 5.110139 4.260383 5.288358 4.445541 2.587527 3.124035 4.989993 2.540002 3.092947 0.000000 5.650970 4.533792 4.245484 2.795521 5.327135 2.177499 1.109921 2.179506 2.804316 6.724834 5.399430 4.615848 4.248610 5.267357 4.740588 3.134062 2.559913 5.425397 3.095169 2.525475 1.776553 0.000000 6.191184 6.190867 5.302181 4.257253 6.670069 2.817831 2.181122 1.110333 2.180665 7.775107 7.377014 5.770903 2.811412 4.253281 5.122013 4.451569 4.781328 6.587782 2.594417 3.139586 2.532297 3.095802 0.000000 5.822082 5.410396 5.277409 4.239257 6.729045 2.799653 2.178801 1.110234 2.179166 7.844191 7.189956 5.319713 2.810270 4.246795 5.361990 4.782039 4.425255 6.911601 3.123072 2.562462 3.095334 2.538282 1.775982 0.000000 8.089032 7.485048 6.704445 5.283525 7.803346 4.261376 2.814350 2.182008 1.110426 9.164526 8.137644 7.320500 2.179904 2.806330 6.808700 5.182445 5.446339 7.580411 4.466390 4.782251 2.595081 3.126527 2.538917 3.096418 0.000000 7.806884 6.851273 6.682616 5.267448 7.852026 4.247163 2.811602 2.180284 1.110260 9.220943 7.967321 6.967694 2.179393 2.799652 6.988356 5.467909 5.135565 7.861959 4.790201 4.422065 3.146973 2.575861 3.096238 2.533872 1.775895 0.000000 4.395393 4.786543 3.540127 4.778205 2.192676 6.071800 7.326642 8.629176 9.900038 1.105558 2.808240 4.098355 11.201211 12.472457 3.721927 4.785803 5.085202 2.481220 6.125341 6.351518 7.342714 7.519726 8.677731 8.812945 9.922845 10.039301 0.000000 3.194613 4.355087 2.778825 4.222532 2.207937 5.176404 6.594245 7.695468 9.091247 1.105386 3.520739 3.319035 10.249829 11.622099 2.483005 4.385826 4.829994 2.542183 4.994197 5.378010 6.713201 6.990197 7.586304 7.814490 9.190438 9.377064 1.791396 0.000000 2.924432 3.423570 2.923064 4.367808 2.204819 5.469761 6.855196 8.035107 9.396336 1.105840 2.801307 2.810716 10.607738 11.949301 3.217682 4.786801 4.587253 3.097257 5.622366 5.443657 7.140196 6.986984 8.152942 8.001693 9.616724 9.486384 1.784514 1.784181 0.000000 4.832631 3.524853 2.888105 2.802241 2.210924 4.300447 4.953848 6.466378 7.383521 3.520347 1.104134 3.549396 8.857805 9.883362 3.869491 2.799777 2.316406 2.500052 4.964455 4.703740 4.953601 4.684806 6.932274 6.735640 7.388309 7.203577 3.795238 4.385757 3.846663 0.000000 5.109198 4.259803 3.561906 4.122564 2.186099 5.650470 6.536326 8.020039 9.043975 2.745596 1.105732 4.124738 10.491077 11.577610 4.345949 4.074126 3.901180 2.521712 6.115199 5.993454 6.511012 6.386983 8.362151 8.256182 9.032590 8.933619 2.548258 3.781095 3.066020 1.784778 0.000000 3.944491 2.617334 2.888861 3.500387 2.202301 4.856896 5.832394 7.210889 8.307872 2.858947 1.104571 2.834664 9.677985 10.825072 3.878641 3.931518 3.065792 3.096599 5.487175 4.897706 6.105005 5.570927 7.659841 7.229933 8.507586 8.121326 3.246908 3.859768 2.665868 1.783151 1.790121 0.000000 8.614132 8.457319 7.842728 6.690837 9.193304 5.287172 4.254124 2.812153 2.178598 10.346710 9.771394 8.207200 1.109312 2.182091 7.705232 6.824007 7.027698 9.082383 5.178766 5.457847 4.448517 4.783390 2.584470 3.137140 2.531638 3.093445 11.239794 10.170073 10.699531 9.203184 10.754968 10.018107 0.000000 8.340676 7.895001 7.816844 6.672182 9.228227 5.268626 4.247433 2.804351 2.177866 10.389368 9.624847 7.886319 1.109343 2.181721 7.856319 7.038150 6.784859 9.312662 5.452354 5.137113 4.788023 4.439950 3.125719 2.574771 3.093358 2.535037 11.335831 10.330962 10.574940 9.051409 10.667098 9.686846 1.774538 0.000000 10.192851 9.337800 9.232509 7.844564 10.439759 6.715291 5.315132 4.281160 2.843232 11.788791 10.576142 9.471217 2.197840 1.106494 9.442646 7.991704 7.748037 10.405017 7.077719 6.816014 5.509579 5.188500 4.814801 4.465186 3.169626 2.612662 12.619608 11.880529 12.054026 9.789319 11.530687 10.719325 3.108265 2.547643 0.000000 10.420342 9.821775 9.255678 7.861580 10.409785 6.731022 5.321499 4.287308 2.844591 11.752106 10.711496 9.742777 2.198420 1.106576 9.317686 7.803598 7.963828 10.199197 6.868991 7.063466 5.216310 5.487931 4.481295 4.814497 2.621257 3.161027 12.533980 11.741183 12.165283 9.931614 11.613504 11.022425 2.548787 3.108445 1.785520 0.000000 10.735664 10.232585 9.947624 8.664250 11.252225 7.359991 6.099629 4.781234 3.540621 12.506780 11.601579 10.207828 2.204934 1.105679 9.969500 8.801529 8.764512 11.174379 7.475646 7.446267 6.276897 6.258266 4.941553 4.935718 3.822400 3.816951 13.381515 12.447084 12.804415 10.902153 12.579724 11.780330 2.530782 2.530237 1.787244 1.787257 0.000000 0.996905 2.376842 3.289369 4.358720 4.169169 4.529338 5.944533 6.599989 8.058198 4.012956 4.819129 1.969158 8.933551 10.379417 3.384665 5.313678 4.589205 5.101471 4.695346 3.851467 6.685544 6.110232 6.731403 6.138340 8.629089 8.171518 5.046769 3.987006 3.395003 5.406609 5.660064 4.300038 9.035531 8.590473 10.493882 10.864604 11.053455 0.000000 1.5057973 0.1842613 0.1761712 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= 181 181 181 181 181 MxSgAt= 38 MxSgA2= 38. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 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= 8778 NPrTT= 43144 LenC2= 7558 LenP2D= 24224. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.31D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 181 181 181 181 181 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -620.848586706996 -621.014805076631 -0.166218369636 -621.206713635281 -0.191908558649 -620.248669339202 0.958044296079 -621.188039168939 -0.939369829737 -621.301778577798 -0.113739408859 -621.302010042607 -0.000231464810 -621.302221294831 -0.000211252224 -621.302230586389 -0.000009291557 -621.302108938673 0.000121647716 -621.302108997863 -0.000000059190 -621.302109057261 -0.000000059398 -621.302109130841 -0.000000073580 -621.302109142630 -0.000000011789 -621.302109142967 -0.000000000337 -621.302109143000 -0.000000000033 -621.302109142993 0.000000000007 -621.302109143 17 6.185833947747e+02 -3.280272818574e+03 1.123599831673e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326715. IVT= 126914 IEndB= 126914 NGot= 939524096 MDV= 781572922 LenX= 781572922 LenY= 781537137 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.52072643e-01 -9.59975706e-02 -5.43185291e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 8 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 -0.002042209 0.016716356 -0.026791993 0.009129786 -0.005097154 0.070996365 0.000618320 -0.008574696 -0.007608495 -0.001362352 -0.002066115 0.002151548 0.000877871 -0.003091772 -0.005291275 0.000145791 -0.003271853 0.003376392 0.000746310 0.005381248 -0.002668088 -0.000479876 -0.005095118 0.003390560 -0.000828042 0.005250993 -0.003048878 0.004607753 -0.001472572 -0.002704953 0.000871196 -0.000897808 0.008084085 -0.007928084 0.004470877 -0.055925028 -0.001116038 -0.000327621 0.000327267 -0.005689188 0.002352715 -0.000950059 0.001001768 -0.000777669 0.011946346 0.000214435 -0.000008171 -0.002135038 -0.000316826 0.001648242 -0.001402878 0.000311608 0.005309343 0.002870375 0.000168931 -0.001105839 -0.001295553 -0.000516921 0.000128670 0.001267619 -0.000044870 -0.001287850 -0.001747597 0.000249288 0.001044210 0.001252261 -0.000118950 -0.001090106 -0.001732173 0.000152837 0.000915090 0.001634987 -0.000156929 -0.001340881 -0.001848739 0.000148848 0.001110560 0.001790624 0.004462297 -0.004718801 0.000086473 -0.001872894 0.002670424 -0.006258451 0.000849314 0.004539608 0.004634664 -0.005142352 -0.004294276 0.001771520 0.005495761 -0.004657262 -0.001748143 0.000472811 0.001852978 -0.000142556 0.000780725 -0.000750346 -0.001052948 0.000939400 0.000544230 0.001003647 0.000700355 -0.000152157 0.006787353 0.000002504 -0.006326735 -0.002795090 -0.006172744 0.003164535 -0.001623380 0.000840366 -0.000695277 0.005399230 0.070996365 0.009576943 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -621.311630627055 -621.311671881110 -0.000041254055 -621.311668551773 0.000003329337 -621.311718495044 -0.000049943271 -621.311717836254 0.000000658790 -621.311718749519 -0.000000913265 -621.311718785131 -0.000000035612 -621.311718801546 -0.000000016415 -621.311718801836 -0.000000000290 -621.311718801869 -0.000000000033 -621.311718801858 0.000000000010 -621.311718802 11 6.180012130036e+02 -3.255718159263e+03 1.111682110315e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326715. IVT= 126914 IEndB= 126914 NGot= 939524096 MDV= 781572922 LenX= 781572922 LenY= 781537137 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= 17766 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.807779 -18.763266 -10.031428 -9.916722 -9.912651 -9.893846 -9.887894 -9.885217 -9.884956 -9.883509 -9.882627 -9.881618 -9.876959 -9.876666 -1.012302 -0.931195 -0.752065 -0.723098 -0.699880 -0.671514 -0.638550 -0.613246 -0.595273 -0.561695 -0.531967 -0.511069 -0.507522 -0.496759 -0.447417 -0.425203 -0.419011 -0.407497 -0.395114 -0.385801 -0.378419 -0.372531 -0.366932 -0.356766 -0.351243 -0.337473 -0.336772 -0.332475 -0.321933 -0.315673 -0.310214 -0.293153 -0.292449 -0.288606 -0.286642 -0.279326 -0.275669 -0.274503 -0.271774 -0.269384 -0.255417 -0.227201 -0.050566 0.039839 0.084671 0.085781 0.092522 0.100278 0.107059 0.111160 0.113743 0.124189 0.129097 0.136807 0.139523 0.145099 0.148257 0.152545 0.158839 0.162935 0.165373 0.171131 0.174907 0.178800 0.182152 0.186291 0.189711 0.194930 0.204281 0.209617 0.211093 0.216964 0.220403 0.223730 0.235914 0.239238 0.243874 0.251345 0.261103 0.270603 0.276952 0.281261 0.286625 0.297192 0.305605 0.310434 0.316090 0.320426 0.324186 0.341633 0.346472 0.359742 0.363338 0.378398 0.383564 0.402311 0.408874 0.412175 0.429299 0.439486 0.442922 0.449860 0.473502 0.479113 0.486191 0.499084 0.503777 0.511406 0.521661 0.541819 0.549608 0.563156 0.573867 0.583344 0.605298 0.634082 0.708428 0.728957 0.750536 0.803088 0.824085 0.837634 0.840430 0.852203 0.898921 0.903995 0.942846 0.952177 0.971270 0.981535 0.990150 0.998354 1.008104 1.016745 1.033834 1.055807 1.060177 1.075171 1.084163 1.086854 1.099894 1.120122 1.135707 1.137590 1.154250 1.157327 1.178388 1.179968 1.188224 1.208790 1.236371 1.267148 1.288760 1.291465 1.327841 1.364003 1.448903 1.549530 1.643201 1.754158 22.404819 22.505665 22.551083 22.576483 22.608400 22.638025 22.645114 22.660592 22.669993 22.681791 22.692727 22.699156 41.464853 41.558931 29.115940 29.116891 15.957011 15.956807 15.959894 15.957313 15.957700 15.958072 15.958937 15.958156 15.958236 15.956727 15.956723 15.957725 2.506989 2.857632 1.367731 1.322826 1.345998 1.411068 1.483733 1.344763 1.539490 1.567993 1.447898 1.202977 1.265119 1.545881 1.277327 0.990992 1.215559 1.884166 1.038429 1.108208 1.230910 1.044262 1.327218 1.340245 1.187161 1.360426 1.366092 1.254680 1.198525 1.303503 1.162846 1.240024 1.209660 1.225438 1.284563 1.269367 1.157338 1.171374 2.256727 1.039425 1.538648 2.381262 2.301195 1.534974 1.123842 1.014776 0.927461 1.042693 1.106160 1.118085 1.146746 1.191799 1.538066 1.362196 1.271021 1.118235 1.227382 0.910042 1.067194 1.027988 1.225016 1.222967 1.062152 1.489191 0.879355 0.972331 1.239056 1.173645 1.237948 1.299810 1.259359 1.305372 1.436416 1.526583 1.359631 1.455857 1.303294 1.434699 1.745703 1.504119 1.368844 1.254921 1.734397 1.725764 1.332705 1.100913 1.456111 1.569946 1.437821 1.487415 1.132281 1.766544 1.600625 1.814170 1.933196 1.763654 2.001347 2.354044 2.161604 2.142344 2.277070 2.205584 2.317850 2.121063 2.230490 2.432712 2.159878 2.339795 2.429459 1.877406 1.988174 1.672755 2.055801 1.640139 2.035489 2.325324 2.654199 2.187766 2.514908 2.605154 2.687410 2.597835 2.834380 3.088246 3.104801 2.936921 2.975418 3.038863 3.056308 2.910316 2.798806 2.706630 3.052207 2.817591 3.025098 2.741711 2.929694 2.572853 2.897936 2.613200 2.583248 2.607432 2.634879 2.640836 2.582530 2.626028 2.612855 2.639689 2.564147 2.594144 2.634270 2.704197 2.815676 2.741242 2.768119 2.833187 2.835831 2.927623 4.762254 5.227022 57.407442 57.413078 57.411657 57.414578 57.410628 57.401462 57.398296 57.391110 57.381228 57.377879 57.376105 57.374459 105.853593 105.839952 6.180012130036D+02 PT1827.800S 2018-04-24T15:50:34.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O 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 -0.425373 -0.207747 -0.078319 -0.481997 -0.078124 -0.396438 -0.390182 -0.385749 -0.360995 -0.739810 -0.753181 0.108993 -0.360253 -0.710013 0.240183 0.210173 0.238021 0.207049 0.200043 0.215907 0.196039 0.201767 0.195477 0.197446 0.191717 0.193475 0.219341 0.221721 0.226985 0.227061 0.208883 0.264782 0.196687 0.197269 0.213581 0.212975 0.218220 0.364387 0.00000 -9.89385 -9.88789 -9.88522 -9.88496 -9.88351 -9.88263 -9.88162 -9.87696 -9.87667 -1.01230 -0.93120 -0.75207 -0.72310 -0.69988 -0.67151 -0.63855 -0.61325 -0.59527 -0.56169 -0.53197 -0.51107 -0.50752 -0.49676 -0.44742 -0.42520 -0.41901 -0.40750 -0.39511 -0.38580 -0.37842 -0.37253 -0.36693 -0.35677 -0.35124 -0.33747 -0.33677 -0.33247 -0.32193 -0.31567 -0.31021 -0.29315 -0.29245 -0.28861 -0.28664 -0.27933 -0.27567 -0.27450 -0.27177 -0.26938 -0.25542 -0.22720 -0.05057 0.03984 0.08467 0.08578 0.09252 0.10028 0.10706 0.11116 0.11374 0.12419 0.12910 0.13681 0.13952 0.14510 0.14826 0.15255 0.15884 0.16294 0.16537 0.17113 0.17491 0.17880 0.18215 0.18629 0.18971 0.19493 0.20428 0.20962 0.21109 0.21696 0.22040 0.22373 0.23591 0.23924 0.24387 0.25135 0.26110 0.27060 0.27695 0.28126 0.28663 0.29719 0.30561 0.31043 0.31609 0.32043 0.32419 0.34163 0.34647 0.35974 0.36334 0.37840 0.38356 0.40231 0.40887 0.41218 0.42930 0.43949 0.44292 0.44986 0.47350 0.47911 0.48619 0.49908 0.50378 0.51141 0.52166 0.54182 0.54961 0.56316 0.57387 0.58334 0.60530 0.63408 0.70843 0.72896 0.75054 0.80309 0.82408 0.83763 0.84043 0.85220 0.89892 0.90400 0.94285 0.95218 0.97127 0.98154 0.99015 0.99835 1.00810 1.01675 1.03383 1.05581 1.06018 1.07517 1.08416 1.08685 1.09989 1.12012 1.13571 1.13759 1.15425 1.15733 1.17839 1.17997 1.18822 1.20879 1.23637 1.26715 1.28876 1.29147 1.32784 1.36400 1.44890 1.54953 1.64320 1.75416 22.40482 22.50566 22.55108 22.57648 22.60840 22.63803 22.64511 22.66059 22.66999 22.68179 22.69273 22.69916 41.46485 41.55893 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 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-0.07346 0.07505 0.09117 -0.09490 -0.22024 0.33523 0.37569 0.17085 0.12588 -0.00349 0.05686 0.35695 0.42031 0.00105 -0.02181 -0.03525 0.00021 -0.02384 0.02986 0.02327 -0.02489 0.02534 -0.03892 0.01090 -0.00173 -0.00015 -0.00445 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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 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 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13240 0.85932 0.95592 0.89333 1.23898 1.00978 1.18855 0.49103 0.23008 0.41922 1.13253 0.85915 0.97610 0.85175 1.04171 1.28108 1.05341 0.38429 0.44685 0.21328 1.17432 0.81402 0.72493 0.60812 0.87615 0.84518 0.90895 0.01492 0.01415 0.11790 1.17429 0.81417 0.72114 0.65802 0.84536 0.88671 0.92610 0.05533 0.17530 0.20533 1.17438 0.81412 0.72457 0.57741 0.84483 0.86658 0.87980 0.02944 0.10392 0.05097 1.17429 0.81418 0.72179 0.63261 0.85864 0.89027 0.90694 0.04623 0.16077 0.18104 1.17431 0.81421 0.72327 0.62178 0.85850 0.88607 0.90768 0.04670 0.15707 0.19222 1.17431 0.81422 0.72371 0.61907 0.85960 0.88711 0.90498 0.04755 0.15803 0.18711 1.17432 0.81423 0.72484 0.61213 0.85869 0.88593 0.90475 0.04149 0.15302 0.18490 1.17425 0.81429 0.72417 0.70214 0.87804 0.91240 0.91434 0.16309 0.20246 0.23038 1.17424 0.81433 0.72294 0.70396 0.91923 0.91898 0.87228 0.22137 0.23524 0.13987 1.17473 0.81381 0.81071 0.28653 0.70641 0.85367 0.84625 0.19064 0.10891 0.08072 1.17431 0.81428 0.72447 0.60710 0.85306 0.88906 0.90657 0.04674 0.15863 0.18257 1.17426 0.81436 0.72497 0.68419 0.88174 0.90618 0.91061 0.16514 0.21235 0.22289 0.51271 0.25201 0.51344 0.28680 0.51195 0.25203 0.51614 0.27838 0.51358 0.29402 0.51424 0.27621 0.51378 0.29550 0.51341 0.28936 0.51372 0.29637 0.51352 0.29448 0.51357 0.29891 0.51348 0.29727 0.51085 0.27647 0.51096 0.26926 0.51112 0.26766 0.51320 0.25889 0.51068 0.28423 0.50877 0.24899 0.51422 0.29106 0.51412 0.29041 0.51093 0.27884 0.51096 0.27965 0.51141 0.27347 0.47408 0.15734 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O 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 -0.418609 -0.240152 -0.098637 -0.461752 -0.066001 -0.386766 -0.381801 -0.375680 -0.354318 -0.715567 -0.722439 0.127628 -0.356781 -0.696691 0.235281 0.199763 0.236017 0.205486 0.192405 0.209558 0.190721 0.197225 0.189912 0.191995 0.187522 0.189247 0.212678 0.219784 0.221216 0.227908 0.205085 0.242241 0.194723 0.195471 0.210230 0.209390 0.215119 0.368590 0.00000 4.59449480e-02 -1.70402061e-01 -5.67350759e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1168 -0.4331 -1.4421 1.5102 -87.8015 -84.1235 -94.5465 -0.1698 -2.2594 0.5648 1.0224 4.7003 -5.7226 -0.1698 -2.2594 0.5648 51.1711 39.2981 -12.7734 28.1413 10.2790 -4.2736 -7.1015 -4.9349 1.4061 1.0250 -7558.3736 -588.9164 -395.6092 6.1758 9.0150 111.3830 32.7156 -50.8155 1.0504 -1293.6556 -1345.6579 -199.7243 27.7994 4.6274 -9.8017 0 -621.3117188 4.707E-9 4.178E-5 0.7601045,3.4945409,-4.2546454,-0.1262375,-1.6797739,0.4199093 C01 [X(C12H24O2)] 0.0459449 -0.1704021 -0.5673508 @ 0.000078255 0.000155084 -0.000217260 0.000001745 0.000032109 -0.000034806 0.000007628 -0.000103947 -0.000072409 -0.000005924 -0.000015546 0.000052177 0.000044863 0.000015907 -0.000046772 -0.000039939 0.000001093 -0.000000820 0.000023563 -0.000000401 0.000005173 -0.000006534 0.000000111 -0.000009673 0.000013237 -0.000009223 0.000006114 -0.000033842 -0.000006874 0.000031906 -0.000043419 0.000013734 0.000081267 -0.000069609 -0.000162454 0.000198807 0.000004146 0.000015017 -0.000013541 0.000005073 -0.000001399 -0.000000955 0.000001870 0.000016437 0.000019862 0.000010844 -0.000001665 -0.000013865 0.000003661 0.000008744 0.000003274 -0.000025820 0.000014742 0.000000234 0.000004093 -0.000012212 -0.000014883 -0.000001154 0.000014086 0.000001435 -0.000003717 -0.000010827 0.000002646 0.000000685 0.000007710 0.000014989 -0.000000072 -0.000012046 -0.000014984 0.000003173 0.000013906 0.000003668 -0.000001571 -0.000011024 -0.000003788 0.000003245 0.000005001 0.000014738 -0.000010813 -0.000017029 0.000005381 -0.000008425 0.000000741 -0.000018159 -0.000013545 0.000022250 0.000007696 0.000002183 -0.000003548 -0.000010789 0.000024171 -0.000007688 0.000003808 0.000006706 0.000026039 -0.000012302 0.000000037 -0.000011476 -0.000011738 0.000002596 0.000003229 0.000000969 0.000006488 0.000000948 0.000018732 0.000004290 -0.000021311 -0.000003141 0.000009441 0.000010729 -0.000011162 0.000002392 0.000031049 0.000038171 176.12719999999996 AuxInfo=1/0/N:14,10,11,13,9,8,7,6,4,5,3,12,1,2/E:(2,3)/CRV:12.3,14.1/rA:38OO1CCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s6;s7;s8;s5;s5;s1s2s3;s9;s13;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000292828 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C12H24O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 176.12719999999996 0 1 AuxInfo=1/0/N:14,10,11,13,9,8,7,6,4,5,3,12,1,2/E:(2,3)/CRV:12.3,14.1/rA:38OO1CCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s6;s7;s8;s5;s5;s1s2s3;s9;s13;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22618.inp" -scrdir="/scratch/" chk=000292828-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 000292828 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 16 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 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 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 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 (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| 0.000201 0.000045 0.097973 0.027904 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.183680e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 904.7231311277 188 432 188 56 56 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.12719999999996 AuxInfo=1/0/N:14,10,11,13,9,8,7,6,4,5,3,12,1,2/E:(2,3)/CRV:12.3,14.1/rA:38OO1CCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s6;s7;s8;s5;s5;s1s2s3;s9;s13;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.315789 0.000000 2.427671 2.485934 0.000000 3.617637 3.002074 1.551627 0.000000 3.379769 3.259008 1.575366 2.603255 0.000000 3.882698 3.590025 2.589254 1.545314 3.980822 0.000000 5.377254 4.725180 3.966833 2.573923 5.168183 1.545085 0.000000 6.133496 5.731075 5.169860 3.958984 6.517831 2.580678 1.545366 0.000000 7.619908 6.987348 6.514298 5.156373 7.749093 3.964324 2.582605 1.545238 0.000000 3.309929 3.862729 2.583151 3.969211 1.547459 5.154866 6.496540 7.730620 9.061095 0.000000 4.254498 3.257024 2.612202 3.120623 1.546561 4.622438 5.550409 7.006692 8.073965 2.548979 0.000000 1.406621 1.253096 1.520937 2.516794 2.549956 3.123486 4.516740 5.523000 6.910024 3.054396 3.135805 0.000000 8.568853 8.123752 7.752183 6.504423 9.082532 5.163108 3.966044 2.582521 1.545915 10.311696 9.494456 8.031848 0.000000 10.021730 9.407014 9.076321 7.733167 10.325477 6.505276 5.159538 3.961279 2.576956 11.628726 10.618683 9.397108 1.543994 0.000000 2.401460 3.304604 1.106901 2.182560 2.173079 2.750108 4.213370 5.223054 6.647253 2.745969 3.530396 2.125376 7.770771 9.159366 0.000000 4.490350 4.009901 2.171547 1.109045 2.716693 2.181530 2.812701 4.255439 5.290725 4.157859 3.256967 3.459906 6.698249 7.832156 2.582762 0.000000 4.021073 2.703479 2.181615 1.106287 2.924197 2.175559 2.796226 4.237250 5.260436 4.348170 2.865217 2.702705 6.668968 7.793831 3.088248 1.782757 0.000000 4.225900 4.231445 2.143529 2.763477 1.110925 4.117958 5.154900 6.527456 7.680070 2.162981 2.164429 3.459823 9.038620 10.229859 2.431686 2.423656 3.255744 0.000000 3.948655 4.266873 2.823319 2.184807 4.209965 1.110081 2.182130 2.813447 4.261332 5.203849 5.154136 3.520871 5.290110 6.697972 2.529267 2.535621 3.094267 4.201026 0.000000 3.399106 3.068997 2.823915 2.181852 4.338125 1.109565 2.174279 2.801992 4.238298 5.346960 4.908855 2.774547 5.267792 6.667335 3.035905 3.097189 2.529574 4.721772 1.777894 0.000000 6.009412 5.425543 4.256442 2.805673 5.234945 2.182192 1.110468 2.180948 2.819496 6.624777 5.632854 5.110139 4.260383 5.288359 4.445541 2.587526 3.124035 4.989992 2.540001 3.092946 0.000000 5.650970 4.533792 4.245485 2.795521 5.327135 2.177500 1.109921 2.179506 2.804315 6.724834 5.399430 4.615848 4.248609 5.267357 4.740588 3.134062 2.559913 5.425398 3.095169 2.525475 1.776553 0.000000 6.191184 6.190867 5.302182 4.257254 6.670069 2.817831 2.181123 1.110332 2.180665 7.775107 7.377014 5.770903 2.811412 4.253281 5.122014 4.451569 4.781328 6.587782 2.594418 3.139586 2.532297 3.095801 0.000000 5.822082 5.410396 5.277410 4.239257 6.729044 2.799652 2.178801 1.110234 2.179166 7.844190 7.189956 5.319713 2.810270 4.246795 5.361990 4.782039 4.425255 6.911600 3.123072 2.562462 3.095334 2.538282 1.775982 0.000000 8.089031 7.485048 6.704445 5.283525 7.803345 4.261375 2.814349 2.182007 1.110426 9.164526 8.137643 7.320499 2.179904 2.806331 6.808699 5.182444 5.446339 7.580411 4.466389 4.782251 2.595081 3.126526 2.538917 3.096418 0.000000 7.806884 6.851273 6.682616 5.267449 7.852026 4.247163 2.811603 2.180285 1.110260 9.220943 7.967321 6.967694 2.179393 2.799652 6.988357 5.467909 5.135566 7.861959 4.790201 4.422065 3.146974 2.575861 3.096238 2.533872 1.775895 0.000000 4.395393 4.786543 3.540127 4.778205 2.192676 6.071800 7.326641 8.629176 9.900038 1.105557 2.808240 4.098354 11.201211 12.472457 3.721927 4.785804 5.085202 2.481220 6.125341 6.351517 7.342713 7.519726 8.677731 8.812944 9.922844 10.039301 0.000000 3.194613 4.355087 2.778825 4.222532 2.207937 5.176405 6.594245 7.695468 9.091248 1.105386 3.520739 3.319035 10.249829 11.622099 2.483005 4.385827 4.829993 2.542184 4.994198 5.378010 6.713201 6.990198 7.586305 7.814490 9.190438 9.377065 1.791396 0.000000 2.924432 3.423570 2.923064 4.367808 2.204820 5.469761 6.855196 8.035107 9.396336 1.105841 2.801307 2.810716 10.607738 11.949302 3.217682 4.786802 4.587253 3.097258 5.622366 5.443657 7.140195 6.986985 8.152942 8.001693 9.616724 9.486385 1.784514 1.784180 0.000000 4.832631 3.524853 2.888104 2.802240 2.210923 4.300447 4.953847 6.466378 7.383521 3.520347 1.104133 3.549396 8.857805 9.883363 3.869491 2.799777 2.316406 2.500051 4.964455 4.703740 4.953600 4.684806 6.932274 6.735639 7.388309 7.203577 3.795237 4.385756 3.846663 0.000000 5.109198 4.259804 3.561906 4.122564 2.186099 5.650471 6.536326 8.020040 9.043976 2.745596 1.105733 4.124738 10.491077 11.577610 4.345950 4.074127 3.901181 2.521712 6.115200 5.993454 6.511012 6.386984 8.362152 8.256182 9.032589 8.933620 2.548258 3.781096 3.066021 1.784778 0.000000 3.944491 2.617334 2.888861 3.500386 2.202301 4.856896 5.832393 7.210889 8.307872 2.858947 1.104570 2.834664 9.677985 10.825072 3.878641 3.931518 3.065792 3.096598 5.487175 4.897705 6.105004 5.570927 7.659841 7.229933 8.507585 8.121326 3.246908 3.859768 2.665868 1.783150 1.790121 0.000000 8.614132 8.457319 7.842728 6.690838 9.193304 5.287172 4.254124 2.812153 2.178598 10.346710 9.771394 8.207201 1.109312 2.182090 7.705233 6.824007 7.027698 9.082384 5.178766 5.457847 4.448517 4.783390 2.584470 3.137140 2.531638 3.093444 11.239794 10.170074 10.699531 9.203184 10.754969 10.018107 0.000000 8.340676 7.895000 7.816844 6.672182 9.228227 5.268626 4.247433 2.804351 2.177866 10.389368 9.624847 7.886319 1.109343 2.181721 7.856319 7.038150 6.784859 9.312662 5.452353 5.137112 4.788023 4.439950 3.125719 2.574771 3.093358 2.535036 11.335831 10.330962 10.574940 9.051409 10.667098 9.686846 1.774539 0.000000 10.192851 9.337800 9.232509 7.844565 10.439758 6.715290 5.315133 4.281161 2.843232 11.788791 10.576141 9.471218 2.197841 1.106494 9.442646 7.991704 7.748037 10.405017 7.077719 6.816014 5.509579 5.188500 4.814801 4.465186 3.169627 2.612661 12.619608 11.880529 12.054026 9.789319 11.530687 10.719325 3.108264 2.547643 0.000000 10.420342 9.821776 9.255678 7.861581 10.409785 6.731022 5.321500 4.287308 2.844591 11.752106 10.711496 9.742777 2.198421 1.106576 9.317687 7.803598 7.963829 10.199197 6.868991 7.063467 5.216311 5.487931 4.481295 4.814497 2.621258 3.161027 12.533980 11.741184 12.165284 9.931615 11.613505 11.022425 2.548786 3.108446 1.785520 0.000000 10.735663 10.232584 9.947624 8.664250 11.252225 7.359991 6.099630 4.781233 3.540620 12.506779 11.601579 10.207828 2.204934 1.105678 9.969500 8.801529 8.764512 11.174379 7.475646 7.446267 6.276897 6.258265 4.941552 4.935718 3.822400 3.816950 13.381514 12.447084 12.804415 10.902153 12.579724 11.780329 2.530782 2.530237 1.787244 1.787256 0.000000 0.996906 2.376843 3.289370 4.358720 4.169170 4.529338 5.944533 6.599989 8.058198 4.012956 4.819129 1.969158 8.933550 10.379417 3.384665 5.313679 4.589205 5.101471 4.695346 3.851468 6.685543 6.110232 6.731403 6.138340 8.629088 8.171518 5.046769 3.987006 3.395003 5.406609 5.660065 4.300038 9.035531 8.590473 10.493882 10.864604 11.053455 0.000000 C12H24O2 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 0 176.12719999999996 AuxInfo=1/0/N:14,10,11,13,9,8,7,6,4,5,3,12,1,2/E:(2,3)/CRV:12.3,14.1/rA:38OO1CCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s6;s7;s8;s5;s5;s1s2s3;s9;s13;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5057974 0.1842613 0.1761712 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= 8778 NPrTT= 43144 LenC2= 7558 LenP2D= 24224. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.31D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 181 181 181 181 181 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -620.870718807135 -621.026360838550 -0.155642031415 -621.155018041465 -0.128657202914 -619.960102403959 1.194915637506 -621.177746238106 -1.217643834147 -621.309290928341 -0.131544690235 -621.311006782183 -0.001715853841 -621.311670449486 -0.000663667304 -621.311699322513 -0.000028873027 -621.311672074252 0.000027248262 -621.311670186614 0.000001887638 -621.311672449724 -0.000002263110 -621.311672482123 -0.000000032399 -621.311672498676 -0.000000016553 -621.311672501163 -0.000000002487 -621.311672501229 -0.000000000066 -621.311672501215 0.000000000014 -621.311672501 17 6.180013562082e+02 -3.255718357923e+03 1.111682198085e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327035. IVT= 127234 IEndB= 127234 NGot= 939524096 MDV= 781572602 LenX= 781572602 LenY= 781536817 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161210838. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 7.39D-15 1.00D-09 XBig12= 1.32D+02 4.84D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 7.39D-15 1.00D-09 XBig12= 3.91D+01 1.49D+00. 114 vectors produced by pass 2 Test12= 7.39D-15 1.00D-09 XBig12= 1.26D-01 2.82D-02. 112 vectors produced by pass 3 Test12= 7.39D-15 1.00D-09 XBig12= 3.17D-05 4.28D-04. 44 vectors produced by pass 4 Test12= 7.39D-15 1.00D-09 XBig12= 1.60D-09 5.32D-06. 3 vectors produced by pass 5 Test12= 7.39D-15 1.00D-09 XBig12= 7.42D-14 2.01D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 501 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 163.457 -0.246 127.904 -3.290 -1.811 119.100 197.316 3.851 211.060 -5.920 -2.615 226.252 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1844.900S 2018-04-24T15:58:28.000+02:00 -18.80778 -18.76326 -10.03143 -9.91672 -9.91264 -9.89385 -9.88789 -9.88521 -9.88495 -9.88351 -9.88262 -9.88162 -9.87696 -9.87666 -1.01230 -0.93119 -0.75206 -0.72310 -0.69988 -0.67151 -0.63855 -0.61325 -0.59527 -0.56169 -0.53197 -0.51107 -0.50752 -0.49676 -0.44742 -0.42520 -0.41901 -0.40750 -0.39511 -0.38580 -0.37842 -0.37253 -0.36693 -0.35676 -0.35124 -0.33747 -0.33677 -0.33248 -0.32193 -0.31567 -0.31021 -0.29315 -0.29245 -0.28861 -0.28664 -0.27933 -0.27567 -0.27450 -0.27177 -0.26938 -0.25542 -0.22720 -0.05057 0.03984 0.08467 0.08578 0.09252 0.10028 0.10706 0.11116 0.11374 0.12419 0.12910 0.13681 0.13952 0.14510 0.14826 0.15255 0.15884 0.16294 0.16537 0.17113 0.17491 0.17880 0.18215 0.18629 0.18971 0.19493 0.20428 0.20962 0.21109 0.21696 0.22040 0.22373 0.23591 0.23924 0.24387 0.25134 0.26110 0.27060 0.27695 0.28126 0.28662 0.29719 0.30561 0.31043 0.31609 0.32043 0.32418 0.34163 0.34647 0.35974 0.36334 0.37840 0.38356 0.40230 0.40887 0.41218 0.42930 0.43948 0.44292 0.44986 0.47350 0.47911 0.48619 0.49908 0.50378 0.51141 0.52166 0.54181 0.54961 0.56316 0.57386 0.58334 0.60531 0.63408 0.70843 0.72896 0.75054 0.80309 0.82409 0.83763 0.84043 0.85221 0.89893 0.90400 0.94285 0.95218 0.97127 0.98154 0.99015 0.99835 1.00811 1.01675 1.03384 1.05581 1.06018 1.07517 1.08416 1.08685 1.09989 1.12012 1.13571 1.13759 1.15425 1.15733 1.17839 1.17997 1.18823 1.20879 1.23637 1.26715 1.28876 1.29147 1.32784 1.36400 1.44891 1.54953 1.64320 1.75416 22.40482 22.50567 22.55108 22.57649 22.60840 22.63803 22.64511 22.66060 22.67000 22.68179 22.69273 22.69916 41.46485 41.55893 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O 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 -0.418601 -0.240137 -0.098591 -0.461796 -0.065994 -0.386711 -0.381786 -0.375657 -0.354305 -0.715596 -0.722386 0.127572 -0.356756 -0.696680 0.235290 0.199752 0.236014 0.205489 0.192396 0.209549 0.190713 0.197219 0.189901 0.191984 0.187513 0.189238 0.212677 0.219796 0.221213 0.227886 0.205077 0.242226 0.194713 0.195461 0.210225 0.209384 0.215116 0.368589 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 O O C C C C C C C C C C C C -0.050011 -0.240137 0.136699 -0.026031 0.139495 0.015234 0.006147 0.006229 0.022446 -0.061911 -0.047197 0.127572 0.033419 -0.061955 0.00000 4.13932714e-02 -1.35616971e-01 -5.77012921e-01 1.63457411e+02 -2.45635231e-01 1.27903550e+02 -3.28999734e+00 -1.81081961e+00 1.19099818e+02 -16.4655 -8.7786 -0.0009 -0.0008 0.0005 4.2490 22.2345 34.5861 36.8295 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.0651 34.0204 36.7922 44.0047 66.1172 77.9966 91.1066 122.8300 132.1950 138.1099 149.1159 199.5831 218.2688 226.3436 229.3407 239.9205 254.1985 320.3870 348.7654 371.2148 419.7229 450.3033 471.4226 514.8484 606.3439 629.9591 704.0225 720.0883 729.2376 754.6701 788.4049 816.2537 853.0636 888.3653 916.6245 921.7479 947.4201 956.6554 989.5424 997.1997 1026.1744 1031.7026 1043.9825 1060.0613 1074.8158 1081.0604 1098.9328 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