Gaussian 09 GINC-KIMIK2026 CBGUSER 000052847 EM64L-G09RevD.01 17-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 224.1699999999999 0 1 AuxInfo=1/0/N:17,18,8,10,11,12,15,16,5,7,14,3,6,9,13,4,2,1/E:(1,2)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,14.3,15.3/rA:42OOCCCCCCC3CC3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s3;s1;s2s6;s3;s5;s6;s9;s9;;s13;s11s13;s12s13;s14;s14;s3;s4;s5;s5;s6;s7;s7;s8;s8;s8;s10;s10;s10;s11;s12;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22665.inp" -scrdir="/scratch/" chk=000052847.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000052847 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 3 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 16 17 17 17 18 18 18 4 6 4 7 4 5 8 19 20 9 21 22 7 10 23 24 25 26 27 28 11 12 29 30 31 15 32 16 33 14 15 16 17 18 34 35 36 37 38 39 40 41 42 1.4344 1.4305 1.434 1.4274 1.5165 1.5462 1.5355 1.0987 1.0965 1.5093 1.0987 1.0974 1.5095 1.5136 1.0968 1.0959 1.0932 1.0953 1.0938 1.095 1.3857 1.386 1.0956 1.0951 1.094 1.3948 1.0862 1.3949 1.0863 1.4914 1.395 1.3949 1.5404 1.5406 1.0987 1.0865 1.0867 1.0953 1.0953 1.0958 1.0957 1.0953 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 4 4 4 4 4 5 5 8 1 1 1 2 2 3 3 3 3 9 9 21 1 1 1 7 7 10 2 2 2 6 6 24 3 3 3 26 26 27 5 5 11 6 6 6 29 29 30 9 9 15 9 9 16 14 14 15 13 13 13 17 17 18 11 11 13 12 12 13 14 14 14 37 37 38 14 14 14 40 40 41 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 6 7 5 8 19 8 19 19 2 3 20 3 20 20 9 21 22 21 22 22 7 10 23 10 23 23 6 24 25 24 25 25 26 27 28 27 28 28 11 12 12 29 30 31 30 31 31 15 32 32 16 33 33 15 16 16 17 18 34 18 34 34 13 35 35 13 36 36 37 38 39 38 39 39 40 41 42 41 42 42 104.6291 104.1491 110.2791 110.1652 108.3123 111.4891 108.8734 107.6214 109.9464 109.9488 107.8209 109.3961 108.4553 111.2438 114.3349 109.9685 111.0207 109.5296 107.0007 104.4924 103.0821 110.6151 107.5005 114.0008 110.7605 110.4772 102.8573 108.0386 110.5244 112.5121 113.3256 109.3138 111.2374 111.2502 111.3568 108.143 107.9426 106.7166 119.3534 119.3517 121.2949 111.101 110.302 111.2449 106.5392 108.7797 108.7282 119.3564 121.2826 119.36 119.3543 121.1795 119.4659 120.0239 119.9846 119.9915 112.4803 112.474 108.8341 109.813 106.4389 106.4349 120.0048 118.7589 121.2363 119.9982 119.0364 120.9654 111.9696 110.5087 110.7889 107.7144 107.8265 107.874 110.7926 110.5032 111.9579 107.8777 107.8364 107.7151 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 4 4 4 7 7 7 4 4 4 5 5 5 8 8 8 19 19 19 4 4 4 8 8 8 19 19 19 4 4 4 5 5 5 19 19 19 3 3 21 21 22 22 1 1 1 10 10 10 23 23 23 1 1 1 7 7 7 23 23 23 5 5 12 12 5 5 11 11 9 9 32 32 9 9 33 33 15 15 15 16 16 16 14 14 16 16 14 14 15 15 13 13 13 18 18 18 34 34 34 13 13 13 17 17 17 34 34 34 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 4 4 4 6 6 6 4 4 4 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 2 3 20 7 10 23 1 3 20 6 24 25 1 2 20 1 2 20 1 2 20 9 21 22 9 21 22 9 21 22 26 27 28 26 27 28 26 27 28 11 12 11 12 11 12 2 24 25 2 24 25 2 24 25 29 30 31 29 30 31 29 30 31 15 32 15 32 16 33 16 33 13 35 13 35 13 36 13 36 17 18 34 17 18 34 11 35 11 35 12 36 12 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 -9.685 110.8166 -127.7455 29.5855 151.8325 -87.469 -15.6242 -136.4591 102.0432 33.1255 -86.0415 154.3984 55.9689 176.8023 -63.3991 179.4545 -59.7121 60.0864 -63.0787 57.7548 177.5533 -158.8354 77.4757 -37.6666 78.4516 -45.2372 -160.3795 -40.1301 -163.819 81.0387 -63.5015 175.8626 56.9522 59.2767 -61.3592 179.7304 178.6045 57.9686 -60.9417 -90.0329 89.9998 33.8913 -146.076 146.6039 -33.3634 -39.618 76.3851 -158.9619 -159.5614 -43.5583 81.0946 75.1063 -168.8906 -44.2376 -56.7351 61.176 -178.0843 58.8728 176.784 -62.4764 -175.645 -57.7339 63.0057 -179.9535 -0.3333 0.0131 179.6333 179.9611 -0.222 -0.0055 179.8113 -0.0102 179.9115 -179.6378 0.2839 -0.0049 179.9542 -179.825 0.1341 62.2882 -62.3339 179.9815 -117.698 117.68 -0.0046 -179.9862 0.0941 0.0 -179.9198 179.9938 0.0355 0.0077 -179.9506 -65.2826 174.6381 55.1315 60.7905 -59.2888 -178.7953 175.6154 55.5361 -63.9704 -55.1298 -174.6398 65.2916 178.7935 59.2835 -60.7851 63.9661 -55.5439 -175.6126 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 244 252 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 42 42 42 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= 12246 NPrTT= 61176 LenC2= 10548 LenP2D= 33449. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 6.63D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 244 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00060 0.00188 0.00221 0.00236 0.00250 0.00330 0.00356 0.00449 0.00542 0.00729 0.01607 0.01771 0.02132 0.02155 0.02182 0.02197 0.02228 0.02247 0.02322 0.03608 0.03774 0.03929 0.04191 0.04565 0.04763 0.04855 0.05007 0.05162 0.05395 0.05401 0.05447 0.05472 0.05485 0.05522 0.05580 0.05715 0.05726 0.05793 0.05864 0.06049 0.06982 0.08298 0.09382 0.09710 0.10689 0.11107 0.12857 0.14519 0.15066 0.15495 0.15598 0.15781 0.15907 0.15976 0.15997 0.16001 0.16005 0.16011 0.16020 0.16038 0.16049 0.16073 0.16162 0.16315 0.16376 0.16539 0.16704 0.18294 0.19319 0.20303 0.21845 0.22140 0.22882 0.23440 0.23914 0.24699 0.24879 0.27505 0.28437 0.28518 0.28960 0.29084 0.30265 0.30941 0.31655 0.32574 0.33716 0.33736 0.33803 0.33876 0.33942 0.34019 0.34096 0.34133 0.34165 0.34174 0.34178 0.34204 0.34208 0.34222 0.34245 0.34273 0.34303 0.34332 0.34487 0.34571 0.34996 0.35206 0.35278 0.35405 0.35453 0.35492 0.37441 0.39991 0.42433 0.43364 0.46358 0.46933 0.47697 0.49724 RFO step: Lambda=-4.47779751D-09. 1 2 0.00030314 0.00000012 0.00000546 0.00000546 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 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 2.80922 2.82470 2.77199 2.78691 2.89218 2.94738 2.91880 2.09297 2.10704 2.87581 2.09471 2.09083 2.92929 2.89060 2.09267 2.09913 2.07975 2.09345 2.08604 2.08459 2.68011 2.68055 2.08710 2.08479 2.09127 2.66854 2.07387 2.66830 2.07413 2.89437 2.68125 2.68013 2.93304 2.93337 2.09599 2.07323 2.07431 2.09013 2.09041 2.08791 2.08786 2.09042 2.09009 1.88694 1.82217 1.91346 1.92630 1.85729 1.96021 1.89487 1.90858 1.84735 1.93847 1.87922 1.92401 1.91538 1.95580 1.97380 1.89927 1.88131 1.91623 1.91839 1.87178 1.80403 1.91695 1.86797 2.00490 1.92790 1.93328 1.81579 1.92850 1.87053 1.93234 1.98989 1.92284 1.93494 1.92549 1.93531 1.88205 1.88683 1.89774 2.12484 2.10349 2.05485 1.93049 1.92834 1.93048 1.88829 1.89807 1.88695 2.11596 2.07927 2.08796 2.11223 2.08197 2.08895 2.12002 2.10902 2.05413 1.95116 1.94749 1.87458 1.93299 1.87687 1.87679 2.11261 2.08038 2.09020 2.11659 2.08731 2.07927 1.93810 1.93081 1.94054 1.88035 1.88075 1.89116 1.94007 1.93113 1.93719 1.89158 1.88045 1.88135 0.27951 2.36776 -1.76811 0.12547 2.27294 -1.91043 -0.59078 -2.68849 1.43241 0.66484 -1.40969 2.77816 1.01910 3.06099 -1.08349 -3.09599 -1.05410 1.08460 -1.02694 1.01495 -3.12952 -2.96868 1.18016 -0.84434 1.16631 -0.96803 -2.99254 -0.94635 -3.08069 1.17799 -1.07124 3.12831 1.02480 1.06972 -1.01391 -3.11742 -3.10870 1.09085 -1.01265 -1.90529 1.23198 0.21955 -2.92636 2.27453 -0.87138 -0.48220 1.58970 -2.51368 -2.57026 -0.49836 1.68144 1.51091 -2.70038 -0.52058 -1.05324 1.03718 3.12590 0.97096 3.06137 -1.13309 -3.11298 -1.02257 1.06616 3.13691 -0.00736 -0.00048 3.13844 -3.13536 0.01574 0.00208 -3.13000 -0.00178 3.13796 -3.14069 -0.00094 -0.00147 -3.13799 3.13058 -0.00594 1.06586 -1.10967 3.12078 -2.08323 2.02442 -0.02832 3.13670 -0.00303 0.00238 -3.13735 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0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00007 -0.00004 -0.00003 0.00002 0.00005 0.00002 0.00010 0.00007 0.00010 -0.00009 -0.00011 -0.00010 -0.00006 -0.00001 -0.00008 -0.00008 -0.00003 -0.00009 -0.00003 0.00002 -0.00005 -0.00027 -0.00024 -0.00023 -0.00027 -0.00025 -0.00023 -0.00027 -0.00024 -0.00023 0.00003 0.00003 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00003 -0.00006 -0.00004 -0.00010 -0.00007 -0.00006 -0.00003 0.00002 0.00003 0.00003 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00003 0.00003 0.00004 0.00007 0.00007 0.00008 0.00008 0.00008 0.00009 0.00008 0.00001 0.00006 -0.00001 -0.00006 -0.00001 -0.00004 0.00002 -0.00003 -0.00004 0.00003 0.00003 0.00000 0.00006 -0.00005 0.00000 0.00001 -0.00001 0.00002 -0.00002 -0.00004 -0.00001 -0.00003 -0.00003 -0.00001 0.00000 0.00005 -0.00001 0.00002 -0.00003 0.00000 -0.00002 -0.00002 0.00000 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 0.00010 0.00010 0.00010 0.00009 0.00009 0.00008 0.00009 0.00008 0.00008 -0.00004 -0.00002 0.00012 0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00007 -0.00002 0.00002 0.00002 -0.00002 -0.00002 0.00002 0.00006 0.00001 -0.00003 -0.00001 -0.00006 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00003 -0.00002 -0.00005 0.00005 0.00005 -0.00004 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00003 0.00002 -0.00003 0.00002 0.00000 0.00003 -0.00006 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00004 -0.00001 0.00001 0.00001 -0.00074 -0.00071 -0.00069 0.00062 0.00064 0.00066 0.00055 0.00050 0.00052 -0.00015 -0.00014 -0.00015 -0.00002 0.00006 -0.00001 -0.00004 0.00004 -0.00003 0.00000 0.00008 0.00001 -0.00021 -0.00019 -0.00020 -0.00021 -0.00019 -0.00020 -0.00021 -0.00018 -0.00020 0.00001 0.00001 -0.00001 -0.00002 -0.00002 -0.00003 -0.00004 -0.00004 -0.00006 0.00007 0.00006 0.00003 0.00003 0.00008 0.00007 -0.00030 -0.00031 -0.00030 -0.00025 -0.00026 -0.00025 -0.00027 -0.00028 -0.00027 0.00009 0.00009 0.00008 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00003 0.00003 0.00001 0.00001 -0.00001 0.00000 -0.00019 -0.00019 -0.00017 -0.00027 -0.00027 -0.00024 -0.00008 -0.00009 -0.00001 -0.00001 0.00008 0.00008 0.00001 0.00000 0.00005 0.00003 0.00004 0.00002 -0.00001 0.00000 0.00003 0.00000 0.00001 0.00011 0.00011 0.00010 0.00010 0.00010 0.00009 0.00009 0.00009 0.00008 2.80918 2.82469 2.77211 2.78692 2.89219 2.94740 2.91878 2.09298 2.10702 2.87582 2.09471 2.09082 2.92927 2.89057 2.09269 2.09913 2.07975 2.09345 2.08604 2.08458 2.68009 2.68057 2.08709 2.08479 2.09128 2.66854 2.07388 2.66828 2.07413 2.89438 2.68124 2.68014 2.93305 2.93338 2.09599 2.07322 2.07431 2.09013 2.09040 2.08791 2.08786 2.09043 2.09009 1.88701 1.82223 1.91344 1.92632 1.85731 1.96019 1.89485 1.90860 1.84741 1.93849 1.87919 1.92400 1.91533 1.95582 1.97379 1.89926 1.88130 1.91622 1.91841 1.87180 1.80401 1.91689 1.86802 2.00495 1.92786 1.93329 1.81580 1.92849 1.87052 1.93233 1.98989 1.92286 1.93493 1.92549 1.93531 1.88205 1.88683 1.89775 2.12485 2.10347 2.05485 1.93048 1.92835 1.93049 1.88829 1.89807 1.88693 2.11595 2.07927 2.08796 2.11223 2.08194 2.08897 2.11999 2.10904 2.05413 1.95119 1.94743 1.87459 1.93301 1.87687 1.87679 2.11262 2.08039 2.09017 2.11658 2.08732 2.07927 1.93812 1.93081 1.94052 1.88036 1.88074 1.89116 1.94006 1.93115 1.93715 1.89158 1.88046 1.88136 0.27877 2.36705 -1.76880 0.12609 2.27358 -1.90977 -0.59023 -2.68799 1.43293 0.66469 -1.40983 2.77801 1.01908 3.06105 -1.08350 -3.09603 -1.05407 1.08457 -1.02693 1.01503 -3.12951 -2.96890 1.17998 -0.84455 1.16610 -0.96822 -2.99274 -0.94656 -3.08087 1.17779 -1.07124 3.12831 1.02479 1.06970 -1.01393 -3.11745 -3.10874 1.09081 -1.01271 -1.90523 1.23204 0.21958 -2.92633 2.27460 -0.87131 -0.48250 1.58939 -2.51398 -2.57051 -0.49861 1.68119 1.51064 -2.70066 -0.52085 -1.05315 1.03726 3.12598 0.97101 3.06143 -1.13304 -3.11293 -1.02252 1.06621 3.13693 -0.00738 -0.00046 3.13843 -3.13538 0.01573 0.00206 -3.13001 -0.00179 3.13796 -3.14066 -0.00091 -0.00146 -3.13798 3.13057 -0.00594 1.06568 -1.10986 3.12061 -2.08350 2.02415 -0.02856 3.13662 -0.00312 0.00238 -3.13736 -3.13507 0.00147 -0.00078 3.13576 -1.09841 3.09774 0.99553 1.08513 -1.00191 -3.10411 3.13121 1.04417 -1.05804 -0.99227 -3.09492 1.10037 3.10525 1.00260 -1.08529 1.05912 -1.04353 -3.13142 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000003 0.001297 0.000303 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.677467e-09 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 1 1 2 2 3 3 3 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 16 17 17 17 18 18 18 4 6 4 7 4 5 8 19 20 9 21 22 7 10 23 24 25 26 27 28 11 12 29 30 31 15 32 16 33 14 15 16 17 18 34 35 36 37 38 39 40 41 42 1.4866 1.4948 1.4669 1.4748 1.5305 1.5597 1.5446 1.1076 1.115 1.5218 1.1085 1.1064 1.5501 1.5296 1.1074 1.1108 1.1006 1.1078 1.1039 1.1031 1.4183 1.4185 1.1044 1.1032 1.1067 1.4121 1.0974 1.412 1.0976 1.5316 1.4189 1.4183 1.5521 1.5523 1.1092 1.0971 1.0977 1.1061 1.1062 1.1049 1.1048 1.1062 1.106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 4 4 4 4 4 5 5 8 1 1 1 2 2 3 3 3 3 9 9 21 1 1 1 7 7 10 2 2 2 6 6 24 3 3 3 26 26 27 5 5 11 6 6 6 29 29 30 9 9 15 9 9 16 14 14 15 13 13 13 17 17 18 11 11 13 12 12 13 14 14 14 37 37 38 14 14 14 40 40 41 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 6 7 5 8 19 8 19 19 2 3 20 3 20 20 9 21 22 21 22 22 7 10 23 10 23 23 6 24 25 24 25 25 26 27 28 27 28 28 11 12 12 29 30 31 30 31 31 15 32 32 16 33 33 15 16 16 17 18 34 18 34 34 13 35 35 13 36 36 37 38 39 38 39 39 40 41 42 41 42 42 108.1136 104.4025 109.6334 110.3688 106.415 112.3116 108.568 109.3536 105.8453 111.0663 107.6713 110.2379 109.7435 112.059 113.0903 108.8204 107.7911 109.7916 109.9154 107.2449 103.3635 109.8329 107.0269 114.8723 110.4606 110.7685 104.0372 110.4949 107.1732 110.7152 114.0125 110.1708 110.8636 110.3224 110.8849 107.8335 108.1076 108.7327 121.7442 120.5211 117.7343 110.6089 110.4858 110.6084 108.1913 108.7516 108.114 121.2353 119.1332 119.6313 121.0219 119.2879 119.6879 121.4679 120.8379 117.6929 111.7935 111.5827 107.4054 110.7524 107.5368 107.5319 121.0435 119.197 119.7594 121.2719 119.5939 119.1336 111.0452 110.627 111.1845 107.7361 107.7591 108.3554 111.1577 110.6455 110.9926 108.3797 107.7417 107.7935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 4 4 4 7 7 7 4 4 4 5 5 5 8 8 8 19 19 19 4 4 4 8 8 8 19 19 19 4 4 4 5 5 5 19 19 19 3 3 21 21 22 22 1 1 1 10 10 10 23 23 23 1 1 1 7 7 7 23 23 23 5 5 12 12 5 5 11 11 9 9 32 32 9 9 33 33 15 15 15 16 16 16 14 14 16 16 14 14 15 15 13 13 13 18 18 18 34 34 34 13 13 13 17 17 17 34 34 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 4 4 4 6 6 6 4 4 4 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 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-29.8269 -60.3461 59.4258 179.1008 55.632 175.4038 -64.9211 -178.3607 -58.5888 61.0862 179.7317 -0.4215 -0.0275 179.8192 -179.6432 0.9016 0.1192 -179.3361 -0.1022 179.7919 -179.9481 -0.0541 -0.0841 -179.7935 179.369 -0.3405 61.0695 -63.5793 178.8074 -119.3604 115.9909 -1.6225 179.7198 -0.1736 0.1366 -179.7568 -179.6309 0.0799 -0.045 179.6658 -62.9375 177.4854 57.0376 62.1726 -57.4046 -177.8523 179.4034 59.8262 -60.6215 -56.8592 -177.3321 63.0409 177.9119 57.4389 -62.1881 60.678 -59.7949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 224.1699999999999 AuxInfo=1/0/N:17,18,8,10,11,12,15,16,5,7,14,3,6,9,13,4,2,1/E:(1,2)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,14.3,15.3/rA:42OOCCCCCCC3CC3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s3;s1;s2s6;s3;s5;s6;s9;s9;;s13;s11s13;s12s13;s14;s14;s3;s4;s5;s5;s6;s7;s7;s8;s8;s8;s10;s10;s10;s11;s12;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.348859 0.000000 2.416928 2.408446 0.000000 1.434365 1.434002 1.516521 0.000000 2.862405 3.774186 1.546178 2.513145 0.000000 1.430490 2.296740 3.271165 2.267186 4.063400 0.000000 2.302679 1.427429 3.472864 2.257132 4.634339 1.509481 0.000000 3.769586 2.881244 1.535539 2.502645 2.547157 4.496608 4.250389 0.000000 4.094674 4.939600 2.567493 3.849640 1.509328 5.114339 5.803871 3.256121 0.000000 2.421110 3.663563 4.662972 3.578858 5.192440 1.513554 2.535343 5.949215 6.227119 0.000000 5.287474 5.771582 3.380870 4.778587 2.499760 6.321973 6.822806 3.467089 1.385724 7.517299 0.000000 4.380003 5.524922 3.380756 4.511420 2.499974 5.188534 6.140270 4.333929 1.386001 6.129586 2.415891 0.000000 6.661676 7.411054 5.116468 6.504358 4.281059 7.465965 8.244898 5.480075 2.771731 8.505565 2.416081 2.416017 0.000000 8.098829 8.814992 6.563097 7.965766 5.772431 8.832557 9.632545 6.844218 4.263103 9.836704 3.782052 3.781702 1.491372 0.000000 6.467407 6.974731 4.611007 6.053259 3.781506 7.404757 7.986460 4.666093 2.400164 8.566075 1.394802 2.789636 1.394982 2.500421 0.000000 5.749330 6.772050 4.610972 5.844699 3.781753 6.464042 7.411864 5.341842 2.400443 7.378312 2.789766 1.394878 1.394924 2.499877 2.416026 0.000000 8.818495 9.165486 7.032199 8.506641 6.518906 9.438783 10.072555 7.053032 5.056559 10.566413 4.393167 4.742798 2.520688 1.540405 3.099217 3.577566 0.000000 9.026816 9.870759 7.519998 8.894642 6.518706 9.908778 10.726888 7.747670 5.056705 10.864487 4.393559 4.742768 2.520725 1.540560 3.099580 3.577473 2.520892 0.000000 2.675834 2.622608 1.098706 2.134015 2.167225 3.139216 3.491972 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6.390676 4.536659 4.148920 7.318271 7.018798 2.535711 2.995994 1.783271 0.000000 2.104771 2.865734 3.949977 3.052575 4.736148 1.107393 2.197561 5.171149 5.817635 2.183442 7.157127 5.796375 8.239124 9.627391 8.242337 7.091807 10.414377 10.581484 3.601344 3.864210 5.392509 4.229486 0.000000 2.913574 2.134476 4.227074 2.755613 5.231725 2.203382 1.110813 4.802713 6.641797 2.676159 7.646741 7.217035 9.398865 10.891355 8.954099 8.588805 11.431008 11.816812 4.565116 2.738499 5.329932 5.123625 3.087885 0.000000 3.314162 2.084375 4.402245 3.256119 5.662339 2.236630 1.100555 4.990767 6.855801 3.197069 7.995599 7.114301 9.365332 10.775312 9.160443 8.400789 11.272991 11.860320 4.305053 3.787872 6.073389 5.564005 2.442526 1.813344 0.000000 4.185520 3.347109 2.198111 2.795892 2.850558 5.188164 4.674931 1.107807 3.575630 6.305807 3.817075 4.665791 5.856218 7.249604 5.012541 5.683483 7.412385 8.167536 3.105492 2.633503 2.596001 3.799774 5.745095 4.854974 5.401955 0.000000 4.665178 3.940187 2.188277 3.486426 2.815212 5.700379 5.379207 1.103886 2.813642 7.018107 3.077511 3.549941 4.531775 5.835939 3.958504 4.333256 5.914487 6.954778 2.536053 3.831767 3.095346 3.844602 5.942093 5.877827 5.938252 1.787408 0.000000 4.142280 2.595597 2.194844 2.772816 3.538108 4.786791 4.063288 1.103115 4.135619 6.154502 4.704252 4.766459 6.193826 7.515502 5.706952 5.755988 7.603042 8.678927 2.515105 3.167548 3.800786 4.343617 5.088773 4.532698 4.476664 1.789895 1.793760 0.000000 2.736909 3.867036 5.010656 3.593226 5.375410 2.179196 2.830519 6.085785 6.825155 1.104445 7.912505 7.335510 9.624659 11.128444 9.230541 8.740315 11.959664 11.813496 5.346751 3.481181 5.441852 4.798862 3.101893 2.491905 3.606392 6.100705 7.066413 6.204362 0.000000 2.727130 4.480831 5.208517 4.087375 5.396923 2.176718 3.540676 6.559437 6.648764 1.103224 7.891421 6.843986 9.233884 10.666716 9.078731 8.184188 11.652083 11.325496 5.247290 4.360068 5.740313 4.567175 2.520625 3.727232 4.141263 6.810408 7.390916 6.754563 1.788206 0.000000 3.442336 4.253247 5.772499 4.430840 6.371601 2.180856 2.902850 6.890924 7.698913 1.106655 8.934749 7.928560 10.348104 11.798407 10.163342 9.290455 12.637710 12.602983 5.785702 4.687411 6.688870 5.754255 2.540183 2.935412 3.153598 7.137366 7.836708 6.810006 1.797303 1.789123 0.000000 5.654125 6.083739 3.782201 4.936954 2.773589 7.086844 7.253075 3.639733 2.175162 8.005154 1.097447 3.424670 3.453094 4.748464 2.175072 3.903984 5.182280 5.197518 4.409500 4.862405 2.410924 3.623124 7.483462 7.544319 8.109486 3.460574 3.186843 4.709961 7.851222 8.053212 9.041103 0.000000 4.134151 5.100955 3.168607 4.264389 2.751169 5.220400 5.934985 4.195258 2.177168 6.317361 3.425775 1.097582 3.454869 4.740998 3.908558 2.175679 5.733164 5.692932 2.574917 5.060072 3.805676 2.671336 4.957025 6.751334 6.485911 4.988665 3.974960 4.828069 6.779601 6.108143 7.175369 4.335632 0.000000 8.677323 9.251732 7.012772 8.456758 6.345999 9.849387 10.361105 7.205565 4.855368 10.965064 4.607425 4.006178 2.143001 1.109152 3.453557 2.595528 2.162564 2.162647 6.629201 9.042163 6.962944 6.690942 9.590709 11.132168 10.860024 7.822950 6.316714 7.883624 11.332351 10.720755 11.848482 5.580068 4.677020 0.000000 7.659646 8.067093 5.662485 7.045314 4.737859 9.064148 9.308915 5.439769 3.450757 10.079864 2.170080 3.908019 2.182220 2.785540 1.097104 3.428387 3.023723 3.062404 5.919333 7.180751 4.741043 5.454169 9.246381 9.756831 10.051073 5.529762 4.591682 6.371341 10.074356 10.020016 11.096749 2.489913 5.005541 3.839653 0.000000 6.621009 7.354835 5.272841 6.593680 4.727532 7.696188 8.324755 5.824867 3.452413 8.803999 3.904205 2.174741 2.175364 2.760881 3.424849 1.097677 3.880988 3.838019 4.712596 7.319508 5.585130 4.878400 7.354520 9.160274 8.794178 6.595072 5.166753 6.456783 9.268982 8.540817 9.641631 5.001634 2.497700 2.323666 4.340056 0.000000 9.373462 9.479456 7.200696 8.704422 6.607831 10.655001 10.809221 6.789799 5.192274 11.835100 4.216673 5.132040 2.844690 2.205746 2.920567 4.131560 1.106051 2.831994 7.182360 9.018874 6.832255 7.345619 10.658352 11.393204 11.382566 7.092355 5.743246 7.485753 11.965995 11.805756 12.777245 4.720187 6.129033 3.095452 2.440539 4.600048 0.000000 10.348460 10.534815 8.302388 9.824248 7.751047 11.558102 11.815409 8.043608 6.260135 12.762183 5.541538 5.813691 3.512615 2.200539 4.188771 4.540890 1.106195 2.787267 8.077465 10.280048 8.151067 8.357136 11.406363 12.509754 12.304363 8.507534 6.993589 8.659935 13.018851 12.655084 13.662094 6.234095 6.661805 2.503968 3.956053 4.588511 1.786745 0.000000 8.991539 8.945414 6.835453 8.364711 6.524428 10.125616 10.262199 6.481070 5.118088 11.415149 4.569786 4.686750 2.800002 2.206623 3.448209 3.598961 1.104876 3.523353 6.561290 8.878172 7.002954 7.221334 9.968306 10.979215 10.692367 7.038478 5.415143 6.999900 11.692085 11.411005 12.269696 5.312721 5.493465 2.516885 3.516954 3.769773 1.785942 1.792816 0.000000 9.015962 10.033598 7.629232 8.941692 6.504693 10.352818 11.039488 7.987643 5.096713 11.217456 4.580467 4.637985 2.794286 2.206412 3.474233 3.549257 3.523099 1.104847 7.518367 9.308594 6.858260 6.690898 10.264730 11.657637 11.730564 8.348668 7.229851 8.889616 11.433262 10.831343 12.207242 5.336991 5.420300 2.516921 3.572897 3.692954 3.852845 3.800167 4.381295 0.000000 10.361426 11.093916 8.698047 10.117743 7.741987 11.675739 12.218916 8.801204 6.250570 12.659742 5.547454 5.791267 3.510562 2.200932 4.202115 4.518380 2.787877 1.106205 8.551974 10.501048 8.079503 8.095364 11.559550 12.864361 12.846273 9.175142 7.895732 9.621296 12.884256 12.354007 13.629813 6.247026 6.627064 2.504123 3.986140 4.552059 3.164433 2.562793 3.800624 1.793075 0.000000 9.387493 10.119048 7.669291 9.045787 6.595833 10.786530 11.264434 7.702815 5.179284 11.719575 4.223561 5.104779 2.840939 2.205212 2.939048 4.105022 2.831363 1.106029 7.730713 9.278481 6.742438 7.033851 10.827578 11.795128 11.987134 7.908204 6.849418 8.617646 11.813008 11.469234 12.740666 4.736722 6.089048 3.095058 2.489318 4.561673 2.659952 3.163446 3.852528 1.785702 1.787389 0.000000 1.2162075 0.1371874 0.1320658 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= 223 223 223 223 223 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 12246 NPrTT= 61176 LenC2= 10332 LenP2D= 32618. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 7.31D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 219 219 219 219 219 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -773.091918138431 -773.228715205951 -0.136797067520 -773.477802110366 -0.249086904416 -773.479508676555 -0.001706566189 -773.484049693299 -0.004541016744 -773.484178393961 -0.000128700662 -773.484196627567 -0.000018233606 -773.484199862670 -0.000003235103 -773.484219163994 -0.000019301325 -773.484219483421 -0.000000319426 -773.484219462059 0.000000021361 -773.484219552858 -0.000000090799 -773.484219557656 -0.000000004798 -773.484219557766 -0.000000000110 -773.484219557838 -0.000000000072 -773.484219557839 -0.000000000001 -773.484219558 16 7.707903984837e+02 -4.443233569735e+03 1.577908078916e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956373. IVT= 177322 IEndB= 177322 NGot= 939524096 MDV= 598572104 LenX= 598572104 LenY= 598519679 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.96919239e-01 -4.25044312e-01 2.95254902e-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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000097197 -0.008542776 -0.021925332 0.005629085 0.018173468 0.018523374 0.009863542 0.009194156 -0.001521049 0.028953484 0.025291396 -0.017753001 -0.000631271 -0.005082084 -0.007842458 -0.016754602 -0.028541321 0.011952678 -0.021546569 -0.003244611 0.011156941 0.000259803 0.000908022 0.004673081 -0.034691590 0.010603060 -0.009956727 0.002017232 -0.004974906 -0.005552496 0.015160808 0.010574673 0.000668778 0.003820497 -0.013665942 0.005962730 0.011046492 -0.003162226 0.003785885 0.020179934 -0.001884653 0.005179334 -0.000913306 0.011257693 -0.003089204 -0.005006968 -0.008067936 0.001671190 -0.001524393 -0.001137758 0.002632563 -0.000249879 -0.002426586 -0.002059298 -0.000948365 -0.006077724 0.003960837 -0.000782712 0.003538364 -0.010305731 -0.000834045 0.007637361 -0.002480430 -0.007290676 -0.004682688 0.002198105 0.001549199 -0.002718853 0.011090370 -0.010013131 -0.005282440 -0.006114258 -0.000277767 0.002213970 0.006024918 -0.001146343 0.004135318 -0.006527503 0.007310089 0.000062546 0.000323782 -0.005118102 0.000732455 0.003636909 -0.003979426 0.003617888 -0.003604300 0.003024783 -0.005574693 -0.000167917 -0.003352484 -0.002522864 0.005380037 -0.003955403 0.004971058 -0.002946992 -0.006516355 -0.003197361 -0.001310094 -0.001627566 -0.006724081 0.001513340 0.006559438 0.003104457 0.000569996 0.004703526 -0.005448281 0.002426741 -0.000295700 0.006496119 -0.002207040 0.006684533 -0.001553667 0.001963132 -0.003928973 -0.000077177 0.005058050 -0.001449929 -0.003026042 -0.005478640 0.006604547 -0.001455676 0.002151335 -0.000434241 0.006560343 -0.001661635 0.034691590 0.008707936 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -773.504750296752 -773.504829990188 -0.000079693436 -773.504828870986 0.000001119202 -773.504894927337 -0.000066056351 -773.504895344446 -0.000000417109 -773.504895305483 0.000000038964 -773.504895399163 -0.000000093681 -773.504895402804 -0.000000003641 -773.504895402984 -0.000000000180 -773.504895403004 -0.000000000020 -773.504895403028 -0.000000000024 -773.504895403 11 7.694556718133e+02 -4.378807751995e+03 1.546627136842e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956373. IVT= 177322 IEndB= 177322 NGot= 939524096 MDV= 598572104 LenX= 598572104 LenY= 598519679 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.772776 -18.761556 -9.987885 -9.958131 -9.951392 -9.902535 -9.902478 -9.900856 -9.900792 -9.894312 -9.893755 -9.893673 -9.893291 -9.892647 -9.888720 -9.878316 -9.878178 -9.873002 -0.980886 -0.892630 -0.772516 -0.741862 -0.720169 -0.697344 -0.663362 -0.660367 -0.626880 -0.607779 -0.604418 -0.577617 -0.544152 -0.538305 -0.529981 -0.506967 -0.493294 -0.453572 -0.446948 -0.432820 -0.419401 -0.413132 -0.396021 -0.387963 -0.382399 -0.375385 -0.370606 -0.368258 -0.360925 -0.359518 -0.359012 -0.352157 -0.336961 -0.332540 -0.326488 -0.319352 -0.311921 -0.301844 -0.297899 -0.295915 -0.291374 -0.284182 -0.279020 -0.274576 -0.273041 -0.268787 -0.220867 -0.215477 -0.205167 -0.198893 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2.823875 2.929873 2.946681 2.991310 3.022504 2.985516 2.917900 2.958918 2.917829 2.918473 2.895681 2.929736 2.894358 2.972071 2.731041 2.657495 2.726128 2.669376 2.588215 2.659037 2.909847 2.606439 2.675431 2.723373 2.792863 2.671820 2.739697 2.652022 2.591053 2.607585 2.795577 2.807503 3.033789 2.905918 2.820218 2.876927 2.851603 2.987676 2.985750 5.208872 5.134870 57.408269 57.407850 57.415511 57.412042 57.389592 57.409078 57.405372 57.395681 57.392921 57.393446 57.399984 57.387029 57.378088 57.386959 57.398617 57.383445 105.843194 105.846688 7.694556718133D+02 PT8525.300S 2017-05-17T17:22:51.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.256892 -0.242239 -0.071802 -0.037648 -0.599356 -0.038383 -0.341349 -0.753369 0.502923 -0.714409 -0.440634 -0.433019 0.584181 -0.247379 -0.434918 -0.488250 -0.706091 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.77278 -18.76156 -9.98788 -9.95813 -9.95139 -9.90254 -9.90248 -9.90086 -9.90079 -9.89431 -9.89375 -9.89367 -9.89329 -9.89265 -9.88872 -9.87832 -9.87818 -9.87300 -0.98089 -0.89263 -0.77252 -0.74186 -0.72017 -0.69734 -0.66336 -0.66037 -0.62688 -0.60778 -0.60442 -0.57762 -0.54415 -0.53830 -0.52998 -0.50697 -0.49329 -0.45357 -0.44695 -0.43282 -0.41940 -0.41313 -0.39602 -0.38796 -0.38240 -0.37539 -0.37061 -0.36826 -0.36093 -0.35952 -0.35901 -0.35216 -0.33696 -0.33254 -0.32649 -0.31935 -0.31192 -0.30184 -0.29790 -0.29591 -0.29137 -0.28418 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-0.37418 -0.29148 -0.23094 -0.97088 -0.52104 -0.23310 -0.04354 0.00914 -0.04946 0.07785 0.22888 -0.01141 -0.16737 -0.09459 -0.01327 -0.02155 -0.02213 -0.00044 0.00307 -0.04013 -0.00307 0.04803 0.05275 0.04350 -0.10110 0.06246 0.05994 -0.02184 0.02139 -0.01418 -0.04186 0.01104 -0.00248 -0.00056 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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 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 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13244 0.85930 0.94699 0.92460 1.08937 1.04294 1.26399 0.33675 0.26714 0.43343 1.13244 0.85927 0.95050 0.91922 0.99949 1.26236 1.13711 0.21802 0.44253 0.34106 1.17434 0.81404 0.73016 0.55065 0.84160 0.89183 0.88560 0.01310 0.05481 0.10366 1.17465 0.81387 0.76604 0.53799 0.89274 0.75475 0.80852 0.03897 0.09367 0.12639 1.17425 0.81413 0.71855 0.71065 0.86460 0.93677 0.87818 0.08937 0.26633 0.14909 1.17450 0.81409 0.75118 0.51102 0.74621 0.90829 0.87659 0.05934 0.08654 0.08514 1.17442 0.81411 0.74895 0.61564 0.78705 0.84217 0.95925 0.09238 0.09152 0.21446 1.17423 0.81433 0.72268 0.70748 0.93175 0.86045 0.91966 0.22844 0.14132 0.22675 1.17441 0.81396 0.75513 0.40859 0.90109 0.86453 0.80975 -0.14970 -0.12057 0.03748 1.17424 0.81434 0.72852 0.68122 0.89733 0.92566 0.89345 0.18057 0.22813 0.16830 1.17439 0.81399 0.74976 0.56675 0.91684 0.87399 0.82051 0.08063 0.20509 0.24701 1.17438 0.81400 0.74965 0.55641 0.92289 0.87566 0.81558 0.13039 0.16101 0.19179 1.17443 0.81397 0.75591 0.40751 0.90182 0.86340 0.80750 -0.15594 -0.14753 0.03698 1.17433 0.81409 0.72230 0.60929 0.85487 0.89058 0.87169 0.06576 0.13476 0.09398 1.17437 0.81399 0.74888 0.55451 0.92243 0.87603 0.81784 0.13954 0.16862 0.19265 1.17440 0.81401 0.74984 0.56545 0.91612 0.87565 0.81927 0.10401 0.20716 0.24623 1.17428 0.81433 0.72651 0.68998 0.91107 0.88000 0.90590 0.21839 0.16016 0.21411 1.17428 0.81433 0.72666 0.68902 0.89724 0.91942 0.88003 0.19532 0.23867 0.15791 0.51370 0.24747 0.51713 0.28536 0.51389 0.28714 0.50908 0.24445 0.51837 0.25932 0.51345 0.29096 0.51499 0.25015 0.51007 0.29642 0.50984 0.25411 0.50948 0.24397 0.50854 0.27031 0.50869 0.25187 0.50773 0.28349 0.51696 0.25565 0.51623 0.25100 0.51811 0.27584 0.51731 0.25783 0.51690 0.25532 0.51154 0.27853 0.51111 0.27880 0.51091 0.26193 0.51093 0.26183 0.51115 0.27915 0.51140 0.27796 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 O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.296931 -0.262000 -0.059789 -0.007582 -0.601913 -0.012909 -0.339963 -0.727087 0.505323 -0.691763 -0.448950 -0.391770 0.541951 -0.231651 -0.408855 -0.472150 -0.694727 -0.692863 0.238830 0.197509 0.198974 0.246470 0.222306 0.195593 0.234852 0.193518 0.236049 0.246552 0.221150 0.239432 0.208776 0.227386 0.232763 0.206052 0.224868 0.227781 0.209928 0.210090 0.227158 0.227247 0.209699 0.210644 0.00000 -6.37303947e-01 -1.79232128e-01 -1.10528467e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6199 -0.4556 -0.0281 1.6829 -87.4904 -108.3723 -112.3544 4.5812 1.5484 -7.0890 15.2486 -5.6333 -9.6153 4.5812 1.5484 -7.0890 -110.2096 2.5065 -22.1096 -6.5740 -25.7150 5.2361 -8.7607 3.0512 -10.7815 3.6808 -8775.4424 -882.7697 -578.3688 -57.7201 -44.5455 -168.0750 -80.5458 -24.1133 -70.6342 -1745.4359 -1725.7874 -233.0140 -105.8629 -3.8553 -55.4515 0 -773.5048954 4.346E-9 6.173E-6 11.3369871,-4.1882147,-7.1487724,3.4059777,1.1511863,-5.270462 C01 [X(C16H24O2)] -0.6373039 -0.1792321 -0.0110528 @ 0.000001451 0.000010563 0.000008128 -0.000016944 0.000016628 0.000018739 -0.000006877 0.000005420 0.000005892 0.000021627 -0.000018819 -0.000030477 -0.000002843 -0.000008313 -0.000009835 -0.000002798 -0.000001165 -0.000009415 0.000001445 -0.000003124 0.000007755 0.000001461 -0.000004440 -0.000006908 0.000005023 0.000014315 -0.000007578 0.000003343 0.000001146 0.000002728 -0.000005648 -0.000005619 0.000001910 0.000010420 -0.000009675 0.000010445 -0.000001145 0.000004992 -0.000002845 0.000002360 0.000003202 0.000005212 0.000001651 -0.000002562 -0.000001545 -0.000010266 -0.000002175 0.000002342 0.000004499 0.000004145 -0.000000313 -0.000001021 -0.000002940 -0.000001182 0.000000633 -0.000000029 -0.000001262 -0.000005321 0.000001343 0.000001984 0.000001506 -0.000002093 0.000000528 0.000001709 -0.000001987 0.000004420 0.000000512 0.000001313 0.000004218 0.000000721 0.000001084 -0.000004253 -0.000001499 0.000002640 -0.000002922 -0.000001029 -0.000000070 -0.000005801 0.000000318 0.000001029 -0.000003849 -0.000000261 0.000004049 -0.000004701 0.000004066 -0.000003188 0.000002906 -0.000001029 -0.000003964 0.000003720 -0.000002437 -0.000001754 0.000002503 0.000000741 -0.000003322 -0.000004304 -0.000002751 0.000002589 0.000001832 0.000001171 0.000002657 0.000002446 0.000000483 -0.000004447 0.000000670 0.000000910 0.000002596 0.000004547 -0.000001556 0.000001282 -0.000001782 -0.000001461 0.000002504 -0.000000329 -0.000001891 0.000003457 -0.000001961 0.000000232 -0.000003566 0.000004222 0.000001242 -0.000002448 0.000001938 -0.000000748 -0.000001251 0.000002179 224.1699999999999 AuxInfo=1/0/N:17,18,8,10,11,12,15,16,5,7,14,3,6,9,13,4,2,1/E:(1,2)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,14.3,15.3/rA:42OOCCCCCCC3CC3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s3;s1;s2s6;s3;s5;s6;s9;s9;;s13;s11s13;s12s13;s14;s14;s3;s4;s5;s5;s6;s7;s7;s8;s8;s8;s10;s10;s10;s11;s12;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000052847 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C16H24O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 224.1699999999999 0 1 AuxInfo=1/0/N:17,18,8,10,11,12,15,16,5,7,14,3,6,9,13,4,2,1/E:(1,2)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,14.3,15.3/rA:42OOCCCCCCC3CC3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s3;s1;s2s6;s3;s5;s6;s9;s9;;s13;s11s13;s12s13;s14;s14;s3;s4;s5;s5;s6;s7;s7;s8;s8;s8;s10;s10;s10;s11;s12;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14537.inp" -scrdir="/scratch/" chk=000052847-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000052847 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000147 0.000043 0.081421 0.026661 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.637641e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1289.2200578502 228 528 228 68 68 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 42 42 42 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 0 224.1699999999999 AuxInfo=1/0/N:17,18,8,10,11,12,15,16,5,7,14,3,6,9,13,4,2,1/E:(1,2)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,14.3,15.3/rA:42OOCCCCCCC3CC3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s3;s1;s2s6;s3;s5;s6;s9;s9;;s13;s11s13;s12s13;s14;s14;s3;s4;s5;s5;s6;s7;s7;s8;s8;s8;s10;s10;s10;s11;s12;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.356358 0.000000 2.487543 2.459117 0.000000 1.486577 1.466872 1.530476 0.000000 2.940824 3.827052 1.559687 2.525686 0.000000 1.494769 2.384693 3.635612 2.413699 4.384763 0.000000 2.389195 1.474768 3.657214 2.324396 4.788449 1.550112 0.000000 3.847964 2.941953 1.544563 2.524600 2.578265 4.806520 4.374096 0.000000 4.278466 5.015254 2.571044 3.891822 1.521815 5.666444 6.091281 3.154452 0.000000 2.475000 3.717762 4.896383 3.580930 5.354110 1.529641 2.595615 6.093835 6.704807 0.000000 5.498470 6.033884 3.597476 4.922082 2.568747 6.916893 7.204599 3.669072 1.418253 7.916267 0.000000 4.678083 5.496703 3.245127 4.553667 2.553548 5.912256 6.491047 3.983429 1.418485 7.007948 2.428164 0.000000 7.010499 7.587148 5.207827 6.658299 4.401018 8.305799 8.742197 5.369574 2.879263 9.396595 2.464497 2.466638 0.000000 8.501606 9.031806 6.693178 8.162001 5.932588 9.763023 10.202427 6.758657 4.410862 10.864922 3.874802 3.870708 1.531631 0.000000 6.735734 7.233146 4.796995 6.208978 3.868780 8.120619 8.438438 4.767790 2.466300 9.161698 1.412131 2.811054 1.418856 2.574476 0.000000 6.083381 6.789798 4.536689 5.919634 3.856967 7.282860 7.836666 5.011389 2.463799 8.388609 2.806564 1.412001 1.418263 2.566010 2.427960 0.000000 9.298119 9.470019 7.218780 8.740408 6.673720 10.523455 10.758183 6.955997 5.197065 11.728928 4.473407 4.835002 2.553443 1.552100 3.157264 3.649300 0.000000 9.312517 10.086385 7.669093 9.067989 6.663150 10.652161 11.198483 7.816984 5.185471 11.617787 4.480485 4.808080 2.550400 1.552270 3.174566 3.621309 2.554587 0.000000 2.679898 2.646979 1.107553 2.127690 2.181613 3.609601 3.761884 2.178573 2.763960 5.001339 3.965236 2.919496 5.062838 6.477218 4.955877 4.164372 7.035978 7.574340 0.000000 2.111737 2.121307 2.206206 1.114997 2.814488 2.996969 2.759313 2.819660 4.276507 3.805563 5.086635 5.191156 7.110801 8.631685 6.458307 6.539583 9.179682 9.425674 3.083789 0.000000 3.397390 4.177800 2.185594 2.817673 1.108475 4.840901 5.109496 2.776889 2.164949 5.641333 2.659730 3.452914 4.895462 6.402541 4.065861 4.622403 7.066135 6.983601 3.091102 2.653199 0.000000 2.451274 4.005734 2.170562 2.643498 1.106420 3.918503 4.662680 3.507138 2.164988 4.705060 3.340034 2.792532 4.888119 6.390675 4.536660 4.148919 7.318270 7.018797 2.535711 2.995995 1.783272 0.000000 2.104771 2.865734 3.949977 3.052574 4.736148 1.107392 2.197561 5.171149 5.817634 2.183442 7.157126 5.796375 8.239124 9.627391 8.242338 7.091807 10.414376 10.581483 3.601343 3.864210 5.392509 4.229485 0.000000 2.913574 2.134476 4.227075 2.755612 5.231726 2.203381 1.110813 4.802713 6.641796 2.676159 7.646741 7.217036 9.398865 10.891355 8.954100 8.588805 11.431008 11.816812 4.565116 2.738499 5.329932 5.123625 3.087884 0.000000 3.314162 2.084375 4.402246 3.256118 5.662339 2.236630 1.100555 4.990767 6.855801 3.197068 7.995599 7.114302 9.365333 10.775312 9.160444 8.400789 11.272990 11.860320 4.305053 3.787872 6.073389 5.564006 2.442526 1.813344 0.000000 4.185520 3.347109 2.198111 2.795892 2.850558 5.188164 4.674931 1.107806 3.575630 6.305806 3.817075 4.665791 5.856219 7.249603 5.012542 5.683483 7.412385 8.167536 3.105492 2.633502 2.596000 3.799774 5.745095 4.854974 5.401956 0.000000 4.665177 3.940187 2.188277 3.486426 2.815212 5.700380 5.379207 1.103886 2.813642 7.018107 3.077512 3.549941 4.531775 5.835939 3.958505 4.333256 5.914487 6.954778 2.536053 3.831767 3.095346 3.844602 5.942093 5.877827 5.938252 1.787408 0.000000 4.142279 2.595597 2.194844 2.772816 3.538108 4.786792 4.063288 1.103115 4.135618 6.154502 4.704252 4.766459 6.193826 7.515501 5.706953 5.755988 7.603042 8.678926 2.515104 3.167548 3.800786 4.343617 5.088773 4.532698 4.476664 1.789896 1.793759 0.000000 2.736909 3.867036 5.010656 3.593225 5.375410 2.179196 2.830519 6.085785 6.825155 1.104444 7.912504 7.335510 9.624659 11.128444 9.230541 8.740315 11.959663 11.813495 5.346751 3.481181 5.441852 4.798862 3.101893 2.491905 3.606392 6.100704 7.066413 6.204362 0.000000 2.727130 4.480831 5.208517 4.087375 5.396923 2.176718 3.540677 6.559437 6.648764 1.103224 7.891420 6.843986 9.233885 10.666715 9.078731 8.184189 11.652082 11.325496 5.247290 4.360068 5.740313 4.567175 2.520625 3.727231 4.141263 6.810408 7.390916 6.754563 1.788205 0.000000 3.442337 4.253247 5.772499 4.430840 6.371602 2.180856 2.902851 6.890924 7.698913 1.106655 8.934749 7.928561 10.348105 11.798407 10.163343 9.290455 12.637710 12.602983 5.785702 4.687411 6.688871 5.754255 2.540183 2.935411 3.153598 7.137366 7.836709 6.810007 1.797303 1.789123 0.000000 5.654125 6.083739 3.782201 4.936955 2.773590 7.086845 7.253075 3.639734 2.175163 8.005154 1.097448 3.424670 3.453095 4.748464 2.175072 3.903984 5.182280 5.197518 4.409500 4.862406 2.410924 3.623124 7.483462 7.544319 8.109487 3.460574 3.186844 4.709961 7.851222 8.053213 9.041104 0.000000 4.134150 5.100955 3.168607 4.264389 2.751168 5.220401 5.934985 4.195258 2.177167 6.317361 3.425775 1.097583 3.454869 4.740998 3.908558 2.175679 5.733163 5.692932 2.574917 5.060072 3.805675 2.671335 4.957025 6.751334 6.485911 4.988665 3.974960 4.828068 6.779600 6.108144 7.175370 4.335632 0.000000 8.677323 9.251733 7.012772 8.456759 6.345999 9.849387 10.361106 7.205566 4.855369 10.965064 4.607425 4.006178 2.143001 1.109152 3.453557 2.595528 2.162564 2.162647 6.629202 9.042163 6.962944 6.690942 9.590709 11.132169 10.860024 7.822950 6.316715 7.883624 11.332351 10.720755 11.848483 5.580068 4.677020 0.000000 7.659646 8.067093 5.662485 7.045315 4.737859 9.064149 9.308915 5.439769 3.450757 10.079864 2.170081 3.908019 2.182220 2.785540 1.097104 3.428387 3.023723 3.062403 5.919334 7.180751 4.741043 5.454169 9.246381 9.756831 10.051073 5.529762 4.591682 6.371341 10.074356 10.020016 11.096749 2.489913 5.005541 3.839654 0.000000 6.621009 7.354835 5.272841 6.593681 4.727532 7.696189 8.324755 5.824868 3.452413 8.803999 3.904205 2.174741 2.175365 2.760881 3.424850 1.097678 3.880987 3.838019 4.712597 7.319508 5.585131 4.878400 7.354520 9.160274 8.794179 6.595072 5.166754 6.456783 9.268982 8.540818 9.641632 5.001635 2.497700 2.323666 4.340056 0.000000 9.373462 9.479457 7.200696 8.704423 6.607831 10.655002 10.809222 6.789799 5.192275 11.835101 4.216674 5.132040 2.844690 2.205746 2.920568 4.131560 1.106051 2.831994 7.182361 9.018875 6.832255 7.345619 10.658353 11.393204 11.382567 7.092356 5.743247 7.485753 11.965995 11.805757 12.777246 4.720187 6.129033 3.095453 2.440539 4.600048 0.000000 10.348460 10.534816 8.302388 9.824249 7.751047 11.558103 11.815410 8.043608 6.260135 12.762183 5.541538 5.813691 3.512615 2.200539 4.188771 4.540890 1.106196 2.787267 8.077465 10.280049 8.151067 8.357136 11.406363 12.509754 12.304363 8.507534 6.993590 8.659935 13.018851 12.655084 13.662095 6.234095 6.661805 2.503968 3.956053 4.588511 1.786745 0.000000 8.991538 8.945414 6.835452 8.364711 6.524427 10.125616 10.262199 6.481070 5.118088 11.415148 4.569786 4.686750 2.800001 2.206622 3.448209 3.598960 1.104876 3.523353 6.561290 8.878172 7.002953 7.221333 9.968305 10.979215 10.692367 7.038478 5.415143 6.999899 11.692084 11.411005 12.269696 5.312721 5.493464 2.516885 3.516954 3.769772 1.785942 1.792817 0.000000 9.015961 10.033598 7.629231 8.941692 6.504693 10.352818 11.039488 7.987643 5.096713 11.217456 4.580467 4.637984 2.794286 2.206413 3.474233 3.549256 3.523099 1.104848 7.518367 9.308593 6.858260 6.690897 10.264730 11.657636 11.730563 8.348668 7.229851 8.889616 11.433261 10.831342 12.207242 5.336991 5.420299 2.516920 3.572897 3.692954 3.852845 3.800167 4.381296 0.000000 10.361426 11.093916 8.698047 10.117743 7.741986 11.675739 12.218916 8.801204 6.250570 12.659741 5.547454 5.791266 3.510562 2.200932 4.202114 4.518380 2.787877 1.106205 8.551974 10.501048 8.079503 8.095364 11.559549 12.864361 12.846272 9.175142 7.895732 9.621295 12.884255 12.354007 13.629813 6.247026 6.627063 2.504123 3.986140 4.552059 3.164433 2.562793 3.800624 1.793075 0.000000 9.387492 10.119047 7.669291 9.045787 6.595833 10.786530 11.264433 7.702815 5.179285 11.719575 4.223561 5.104778 2.840938 2.205212 2.939048 4.105022 2.831363 1.106029 7.730713 9.278480 6.742438 7.033850 10.827577 11.795128 11.987133 7.908204 6.849418 8.617645 11.813008 11.469234 12.740666 4.736722 6.089047 3.095058 2.489318 4.561673 2.659951 3.163446 3.852528 1.785703 1.787389 0.000000 C16H24O2 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 0 224.1699999999999 AuxInfo=1/0/N:17,18,8,10,11,12,15,16,5,7,14,3,6,9,13,4,2,1/E:(1,2)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,14.3,15.3/rA:42OOCCCCCCC3CC3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s3;s1;s2s6;s3;s5;s6;s9;s9;;s13;s11s13;s12s13;s14;s14;s3;s4;s5;s5;s6;s7;s7;s8;s8;s8;s10;s10;s10;s11;s12;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2162075 0.1371874 0.1320658 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= 12246 NPrTT= 61176 LenC2= 10332 LenP2D= 32618. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 7.31D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 219 219 219 219 219 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -773.140150584133 -773.262136700943 -0.121986116811 -773.494527453285 -0.232390752342 -773.498738203559 -0.004210750274 -773.504574871643 -0.005836668084 -773.504710423044 -0.000135551401 -773.504721206316 -0.000010783272 -773.504724751397 -0.000003545081 -773.504857415042 -0.000132663645 -773.504857550544 -0.000000135502 -773.504857654250 -0.000000103706 -773.504857749528 -0.000000095278 -773.504857754682 -0.000000005154 -773.504857754888 -0.000000000206 -773.504857754977 -0.000000000089 -773.504857754970 0.000000000008 -773.504857755 16 7.694558345211e+02 -4.378808132140e+03 1.546627382014e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956757. IVT= 177706 IEndB= 177706 NGot= 402653184 MDV= 61700808 LenX= 61700808 LenY= 61648383 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= 26106 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 402652532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346791325. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.09D-14 1.00D-09 XBig12= 2.90D+02 9.62D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.09D-14 1.00D-09 XBig12= 7.32D+01 2.34D+00. 126 vectors produced by pass 2 Test12= 1.09D-14 1.00D-09 XBig12= 2.00D-01 4.65D-02. 126 vectors produced by pass 3 Test12= 1.09D-14 1.00D-09 XBig12= 3.73D-05 5.64D-04. 57 vectors produced by pass 4 Test12= 1.09D-14 1.00D-09 XBig12= 5.96D-09 1.07D-05. 3 vectors produced by pass 5 Test12= 1.09D-14 1.00D-09 XBig12= 5.91D-13 5.03D-08. 1 vectors produced by pass 6 Test12= 1.09D-14 1.00D-09 XBig12= 4.78D-16 1.51D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 565 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 179.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 248.102 -6.714 145.964 1.935 13.170 145.075 352.276 -13.636 246.085 2.547 48.429 274.542 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2813.900S 2017-05-18T05:45:18.000+02:00 -18.77277 -18.76156 -9.98787 -9.95813 -9.95139 -9.90253 -9.90247 -9.90085 -9.90079 -9.89432 -9.89375 -9.89367 -9.89329 -9.89264 -9.88873 -9.87831 -9.87817 -9.87300 -0.98089 -0.89263 -0.77252 -0.74186 -0.72017 -0.69734 -0.66336 -0.66036 -0.62688 -0.60778 -0.60442 -0.57762 -0.54415 -0.53831 -0.52998 -0.50696 -0.49329 -0.45357 -0.44695 -0.43282 -0.41940 -0.41313 -0.39602 -0.38796 -0.38240 -0.37538 -0.37061 -0.36826 -0.36092 -0.35951 -0.35901 -0.35216 -0.33696 -0.33254 -0.32649 -0.31935 -0.31192 -0.30184 -0.29790 -0.29591 -0.29137 -0.28418 -0.27902 -0.27457 -0.27304 -0.26879 -0.22086 -0.21547 -0.20517 -0.19889 -0.02959 -0.02310 0.04440 0.05836 0.08283 0.09206 0.09691 0.09966 0.10425 0.11319 0.11501 0.11728 0.11813 0.12470 0.12725 0.12846 0.14116 0.14347 0.14997 0.15250 0.15395 0.16193 0.16804 0.17047 0.17496 0.17663 0.17775 0.17946 0.19143 0.19326 0.19768 0.19934 0.20384 0.20514 0.21395 0.22266 0.22418 0.22540 0.23537 0.23793 0.24698 0.25735 0.26816 0.27288 0.27444 0.28173 0.28504 0.28850 0.29073 0.29432 0.30371 0.31459 0.31971 0.32726 0.33260 0.33983 0.34704 0.35314 0.36207 0.36476 0.37255 0.37733 0.38267 0.38698 0.39431 0.40138 0.41443 0.41661 0.42036 0.42620 0.43361 0.44273 0.44391 0.45548 0.46055 0.46132 0.47286 0.48821 0.49648 0.50688 0.51664 0.54342 0.54889 0.55056 0.56575 0.58724 0.62717 0.63866 0.64796 0.66291 0.69713 0.71344 0.74776 0.77222 0.79739 0.81447 0.82009 0.82742 0.86902 0.88098 0.88712 0.90841 0.92500 0.93981 0.94565 0.95385 0.96089 0.97022 0.99413 1.01089 1.01281 1.02635 1.04426 1.05968 1.06273 1.06735 1.08147 1.08356 1.09103 1.10870 1.11952 1.12591 1.13232 1.13380 1.14189 1.15634 1.17667 1.18747 1.20536 1.23415 1.23789 1.26079 1.26980 1.29636 1.31318 1.35193 1.37776 1.42252 1.46282 1.50733 1.76393 1.79618 22.34984 22.45433 22.49033 22.54092 22.57816 22.58779 22.59773 22.61770 22.62931 22.63065 22.65797 22.68896 22.69103 22.70526 22.74495 22.80537 41.54691 41.55878 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 O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.296990 -0.262056 -0.059641 -0.007363 -0.602177 -0.013027 -0.339827 -0.727089 0.505419 -0.691757 -0.448910 -0.391838 0.541998 -0.231334 -0.409043 -0.472131 -0.694765 -0.693001 0.238787 0.197429 0.199028 0.246530 0.222317 0.195572 0.234818 0.193500 0.236041 0.246551 0.221148 0.239446 0.208787 0.227394 0.232764 0.206008 0.224885 0.227793 0.209906 0.210081 0.227140 0.227260 0.209705 0.210641 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O C C C C C C C C C C C C C C C C -0.296990 -0.262056 0.179146 0.190066 -0.156619 0.209290 0.090563 -0.050996 0.505419 -0.022376 -0.221516 -0.159074 0.541998 -0.025326 -0.184158 -0.244338 -0.047638 -0.045395 0.00000 6.44743486e-01 -1.45084357e-01 -4.34032445e-02 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