Gaussian 09 GINC-KIMIK2076 CBGUSER 000181897 EM64L-G09RevD.01 19-Sep-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 236.1806999999999 0 1 AuxInfo=1/0/N:19,18,17,16,15,12,5,8,7,14,13,3,6,4,9,11,10,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.3,11.3,13.3,15.3,16.3,17.3,18.1,19.1/rA:33O1O1CCCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s1s4s8;s6;s2s7s10;s6;s10;s13;s12s14;s13;s14;s16;s17s18;s3;s4;s5;s5;s7;s7;s8;s8;s12;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4742.inp" -scrdir="/scratch/" chk=000181897.chk nprocshared=4 mem=3GB #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 000181897 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 10 10 12 12 13 13 14 14 15 16 16 17 17 18 18 19 9 11 4 5 6 20 7 9 21 8 22 23 10 12 11 24 25 9 26 27 11 13 15 28 14 16 15 17 29 18 30 19 31 19 32 33 1.2034 1.2104 1.548 1.5564 1.5114 1.1191 1.5237 1.5376 1.1195 1.5298 1.1052 1.1044 1.3825 1.4305 1.5171 1.1156 1.1098 1.511 1.1098 1.1055 1.491 1.4383 1.3699 1.0891 1.421 1.432 1.43 1.4309 1.0911 1.3721 1.0964 1.3718 1.0891 1.4249 1.09 1.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 6 3 3 3 7 7 9 3 3 3 8 8 22 3 3 10 4 4 4 11 11 24 5 5 5 9 9 26 1 1 4 6 6 11 2 2 7 6 6 15 10 10 14 13 13 15 12 12 14 13 13 18 14 14 19 16 16 19 17 17 18 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 5 6 20 6 20 20 7 9 21 9 21 21 8 22 23 22 23 23 10 12 12 11 24 25 24 25 25 9 26 27 26 27 27 4 8 8 11 13 13 7 10 10 15 28 28 14 16 16 15 17 17 14 29 29 18 30 30 19 31 31 19 32 32 18 33 33 106.5226 115.7491 107.9048 109.9386 108.9739 107.5949 115.2818 106.46 108.9443 110.4686 108.334 107.047 107.8034 111.4193 109.903 110.9599 110.7552 106.0253 123.3552 116.6386 120.0007 112.1371 109.9836 110.6292 109.711 108.7476 105.4058 106.6236 111.8222 112.7002 109.3346 111.2179 105.1815 124.3816 125.6097 109.9917 118.6799 120.5083 120.7999 121.143 124.6148 114.224 120.5248 118.9626 120.5124 118.818 122.9052 118.2765 119.4517 119.7636 120.7842 120.6729 120.7012 118.6258 120.8467 118.8339 120.3085 120.4822 118.6391 120.8787 120.6492 120.5916 118.7589 119.9784 121.0927 118.9286 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 6 20 20 20 4 4 4 6 6 6 20 20 20 4 4 5 5 20 20 3 3 3 9 9 9 21 21 21 3 3 7 7 21 21 3 3 3 22 22 22 23 23 23 3 3 12 12 3 3 10 10 4 4 24 24 25 25 5 5 26 26 27 27 6 6 13 13 6 6 11 11 6 6 28 28 10 10 16 16 10 10 14 14 13 13 17 17 13 13 15 15 13 13 30 30 14 14 31 31 16 16 32 32 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 11 11 11 11 11 11 9 9 9 9 9 9 11 11 11 11 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 7 9 21 7 9 21 7 9 21 8 22 23 8 22 23 8 22 23 10 12 10 12 10 12 11 24 25 11 24 25 11 24 25 1 8 1 8 1 8 9 26 27 9 26 27 9 26 27 11 13 11 13 15 28 15 28 2 10 2 10 2 10 1 4 1 4 1 4 2 7 2 7 14 16 14 16 14 29 14 29 15 17 15 17 18 30 18 30 12 29 12 29 19 31 19 31 19 32 19 32 18 33 18 33 17 33 17 33 132.2488 9.3739 -105.7515 9.7019 -113.1731 131.7015 -110.8635 126.2615 11.1361 -15.7512 -137.7266 105.0533 110.3807 -11.5948 -128.8148 -131.9248 106.0998 -11.1203 14.0812 -166.7813 -106.6389 72.4986 134.814 -46.0485 -41.5344 -163.9042 80.0596 79.1808 -43.189 -159.2251 -163.8614 73.7688 -42.2674 -178.2027 0.3675 55.9511 -125.4788 -61.8002 116.77 15.9312 -103.5242 138.2283 138.1904 18.7349 -99.5125 -104.3381 136.2065 17.959 -3.5056 177.7395 177.3846 -1.3703 -179.0534 1.1191 0.1147 -179.7127 -128.7839 52.701 -6.2594 175.2255 108.5499 -69.9652 168.4134 -10.1352 -70.5299 110.9215 45.1875 -133.361 150.9772 -30.567 -30.2716 148.1841 1.8664 -178.367 -176.8618 2.9047 0.6262 -179.5385 -179.5491 0.2863 -1.1224 179.1198 179.1001 -0.6576 -179.2397 1.9627 0.5281 -178.2695 -0.1009 -179.9396 179.6544 -0.1844 0.2975 -179.749 -179.4569 0.4966 -0.0284 -179.8057 178.7514 -1.0259 0.2117 -179.9856 -179.7408 0.062 -0.3502 179.8427 179.4311 -0.3759 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 198 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 33 33 33 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= 10153 NPrTT= 52444 LenC2= 9285 LenP2D= 31139. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 2.72D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00116 0.00291 0.00590 0.01146 0.01317 0.01547 0.01639 0.01680 0.01713 0.01724 0.01935 0.01949 0.02016 0.02024 0.02076 0.02107 0.02165 0.02193 0.02271 0.02315 0.02796 0.03545 0.03941 0.04295 0.04549 0.04682 0.04990 0.05209 0.05288 0.05922 0.06031 0.06855 0.07247 0.07410 0.08478 0.09037 0.09457 0.10215 0.10663 0.15742 0.15969 0.15995 0.16002 0.16008 0.16036 0.16617 0.18624 0.21571 0.21987 0.22413 0.22729 0.23087 0.24263 0.24476 0.24922 0.24960 0.25073 0.25532 0.27303 0.27753 0.28858 0.29248 0.29932 0.30585 0.31570 0.31667 0.31879 0.32387 0.32628 0.32658 0.33029 0.33134 0.33167 0.33731 0.34550 0.34698 0.34815 0.34926 0.34954 0.35038 0.37251 0.38817 0.39660 0.39999 0.40860 0.42191 0.45238 0.48464 0.49842 0.50450 0.58516 0.79530 0.99015 RFO step: Lambda=-1.75672680D-07. 1 2 3 0.00142712 0.00000101 0.00000000 0.00000165 0.00000157 0.00000157 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 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 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 2.36661 2.39696 2.92179 2.97307 2.89499 2.09322 2.90018 2.92498 2.09923 2.92107 2.08207 2.09127 2.68469 2.70659 2.89155 2.08461 2.09573 2.89684 2.09480 2.08437 2.84022 2.76740 2.62501 2.07143 2.74318 2.71574 2.70560 2.70760 2.07244 2.64554 2.06071 2.63630 2.07230 2.69676 2.07071 2.06990 1.79807 1.98681 1.93276 1.96219 1.90720 1.87612 2.00091 1.83668 1.90177 1.97340 1.90125 1.84202 1.82756 1.96921 1.89990 1.96740 1.92094 1.87814 2.17074 2.02202 2.09042 1.96622 1.93265 1.91728 1.87957 1.88220 1.88325 1.82306 1.94057 2.00688 1.87826 1.94247 1.86968 2.17589 2.20551 1.90174 2.07471 2.08677 2.12027 2.06812 2.16268 2.05099 2.12084 2.07255 2.08976 2.07608 2.16180 2.04526 2.08460 2.10246 2.09610 2.10652 2.10182 2.07484 2.11361 2.06803 2.10147 2.10766 2.06969 2.10584 2.11627 2.08087 2.08605 2.08111 2.10501 2.09706 2.69569 0.51631 -1.45206 0.56602 -1.61337 2.70145 -1.55011 2.55370 0.58533 -0.65493 -2.80073 1.39887 1.49126 -0.65454 -2.73812 -2.71039 1.42699 -0.65659 -0.07408 3.07022 -2.11031 1.03399 2.07329 -1.06559 -0.87435 -2.98044 1.22432 1.23114 -0.87495 -2.95337 -3.01007 1.16703 -0.91140 2.95248 -0.19820 0.75595 -2.39473 -1.32061 1.81190 0.53156 -1.48938 2.66555 2.67853 0.65759 -1.47067 -1.50781 2.75443 0.62617 -0.10518 3.09330 3.03361 -0.05110 -3.11949 0.03080 0.02468 -3.10822 -2.49602 0.70003 -0.35978 2.83627 1.66843 -1.41870 2.92244 -0.20987 -1.29677 1.85410 0.74680 -2.38551 2.98082 -0.21844 -0.21879 2.86512 0.04058 -3.11157 -3.04259 0.08844 0.01326 -3.13277 -3.13711 0.00004 -0.00359 3.13024 -3.13532 -0.00149 -3.13152 0.02356 -0.00032 -3.12842 -0.02331 3.12265 3.12601 -0.01121 0.00273 -3.13958 3.13651 -0.00580 0.00097 -3.13798 3.12882 -0.01013 -0.00206 3.13932 3.14026 -0.00154 0.00023 -3.14116 3.13917 -0.00222 -0.00024 -0.00002 -0.00002 0.00005 -0.00007 -0.00002 0.00007 -0.00001 -0.00001 -0.00003 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00004 -0.00002 0.00003 -0.00001 0.00002 -0.00003 0.00001 -0.00002 0.00002 0.00001 0.00000 0.00000 -0.00003 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00003 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00003 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00003 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00003 0.00003 -0.00004 0.00003 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00003 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00029 -0.00002 -0.00016 0.00029 -0.00017 -0.00005 0.00021 -0.00016 -0.00001 -0.00008 -0.00001 0.00005 0.00001 0.00003 -0.00008 0.00007 -0.00007 0.00006 -0.00009 0.00012 -0.00011 0.00005 -0.00009 -0.00004 -0.00009 0.00001 -0.00005 -0.00002 0.00001 -0.00008 0.00001 -0.00009 0.00000 0.00004 -0.00003 0.00000 -0.00024 0.00000 0.00013 -0.00018 0.00004 0.00023 -0.00016 0.00002 -0.00001 -0.00001 -0.00007 0.00028 -0.00002 0.00006 -0.00023 0.00028 -0.00005 -0.00006 -0.00007 0.00005 0.00002 -0.00009 -0.00002 -0.00005 0.00004 0.00040 -0.00028 -0.00005 0.00025 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-0.00008 0.00000 -0.00034 0.00004 -0.00014 0.00042 -0.00033 -0.00006 0.00037 -0.00017 -0.00005 -0.00016 0.00000 0.00005 0.00004 -0.00003 -0.00011 0.00003 -0.00006 0.00018 -0.00012 0.00014 -0.00018 0.00006 -0.00007 0.00000 -0.00009 0.00005 0.00002 -0.00001 0.00000 -0.00007 0.00001 -0.00006 0.00000 0.00005 -0.00002 0.00000 -0.00009 0.00005 0.00028 -0.00046 -0.00017 0.00037 -0.00026 0.00007 0.00011 -0.00013 -0.00016 0.00045 0.00004 -0.00012 -0.00031 0.00034 0.00001 0.00003 -0.00004 -0.00004 0.00008 -0.00004 -0.00005 -0.00016 -0.00004 0.00044 -0.00013 0.00007 0.00049 -0.00031 0.00061 -0.00046 -0.00032 0.00014 -0.00015 0.00001 -0.00003 -0.00012 0.00015 -0.00029 0.00009 0.00020 -0.00003 -0.00007 0.00009 0.00003 -0.00001 -0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00003 -0.00002 0.00005 -0.00012 0.00008 0.00002 0.00002 -0.00004 -0.00005 0.00005 0.00000 0.00001 -0.00004 0.00003 -0.00001 0.00027 -0.00033 0.00059 0.00087 0.00027 -0.00013 0.00015 -0.00045 0.00014 -0.00023 0.00002 -0.00011 -0.00048 -0.00023 -0.00006 -0.00043 -0.00018 0.00038 -0.00074 0.00078 -0.00034 0.00103 -0.00008 -0.00028 -0.00016 0.00013 -0.00048 -0.00037 -0.00007 -0.00011 0.00001 0.00030 -0.00049 -0.00064 -0.00013 -0.00028 -0.00014 -0.00030 -0.00051 -0.00150 -0.00122 -0.00043 -0.00142 -0.00115 -0.00017 -0.00116 -0.00088 -0.00173 -0.00159 -0.00057 -0.00044 0.00108 0.00102 0.00002 -0.00004 -0.00090 -0.00092 -0.00102 -0.00104 -0.00097 -0.00099 0.00050 0.00065 0.00138 0.00153 0.00110 0.00125 0.00189 0.00190 0.00175 0.00175 0.00047 0.00086 0.00061 0.00101 0.00037 0.00020 0.00043 0.00025 -0.00009 0.00024 -0.00046 -0.00013 -0.00030 -0.00061 0.00009 -0.00022 -0.00033 -0.00015 -0.00066 -0.00048 0.00009 -0.00006 0.00043 0.00028 -0.00001 0.00010 0.00030 0.00040 -0.00001 -0.00010 0.00014 0.00006 -0.00003 0.00005 -0.00013 -0.00005 2.36627 2.39699 2.92164 2.97349 2.89465 2.09317 2.90055 2.92481 2.09918 2.92091 2.08208 2.09132 2.68474 2.70656 2.89144 2.08464 2.09567 2.89702 2.09468 2.08451 2.84005 2.76746 2.62494 2.07143 2.74308 2.71579 2.70562 2.70759 2.07244 2.64547 2.06073 2.63623 2.07229 2.69681 2.07069 2.06990 1.79798 1.98686 1.93304 1.96173 1.90702 1.87649 2.00065 1.83675 1.90188 1.97327 1.90108 1.84247 1.82761 1.96908 1.89959 1.96774 1.92095 1.87817 2.17070 2.02198 2.09050 1.96618 1.93259 1.91711 1.87953 1.88264 1.88312 1.82313 1.94106 2.00657 1.87887 1.94201 1.86936 2.17604 2.20536 1.90175 2.07468 2.08664 2.12041 2.06783 2.16277 2.05119 2.12082 2.07249 2.08985 2.07611 2.16180 2.04523 2.08462 2.10246 2.09607 2.10651 2.10184 2.07482 2.11365 2.06791 2.10155 2.10768 2.06971 2.10580 2.11622 2.08091 2.08605 2.08112 2.10497 2.09709 2.69568 0.51658 -1.45239 0.56661 -1.61250 2.70172 -1.55024 2.55384 0.58488 -0.65479 -2.80096 1.39889 1.49115 -0.65502 -2.73835 -2.71045 1.42657 -0.65676 -0.07370 3.06948 -2.10953 1.03365 2.07433 -1.06568 -0.87463 -2.98061 1.22445 1.23066 -0.87531 -2.95344 -3.01018 1.16703 -0.91109 2.95199 -0.19884 0.75582 -2.39501 -1.32075 1.81160 0.53106 -1.49087 2.66433 2.67810 0.65617 -1.47181 -1.50798 2.75327 0.62530 -0.10691 3.09170 3.03303 -0.05153 -3.11841 0.03182 0.02469 -3.10826 -2.49692 0.69911 -0.36080 2.83523 1.66746 -1.41970 2.92294 -0.20922 -1.29539 1.85563 0.74790 -2.38426 2.98272 -0.21654 -0.21705 2.86688 0.04105 -3.11071 -3.04198 0.08945 0.01364 -3.13258 -3.13668 0.00029 -0.00368 3.13048 -3.13578 -0.00162 -3.13183 0.02295 -0.00023 -3.12864 -0.02364 3.12250 3.12535 -0.01169 0.00282 -3.13964 3.13694 -0.00552 0.00096 -3.13788 3.12912 -0.00973 -0.00208 3.13923 3.14040 -0.00148 0.00020 -3.14111 3.13904 -0.00227 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000237 0.000022 0.008064 0.001427 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.339431e-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 1 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 10 10 12 12 13 13 14 14 15 16 16 17 17 18 18 19 9 11 4 5 6 20 7 9 21 8 22 23 10 12 11 24 25 9 26 27 11 13 15 28 14 16 15 17 29 18 30 19 31 19 32 33 1.2524 1.2684 1.5461 1.5733 1.532 1.1077 1.5347 1.5478 1.1109 1.5458 1.1018 1.1067 1.4207 1.4323 1.5301 1.1031 1.109 1.5329 1.1085 1.103 1.503 1.4644 1.3891 1.0962 1.4516 1.4371 1.4317 1.4328 1.0967 1.4 1.0905 1.3951 1.0966 1.4271 1.0958 1.0953 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 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 4 4 4 5 5 6 3 3 3 7 7 9 3 3 3 8 8 22 3 3 10 4 4 4 11 11 24 5 5 5 9 9 26 1 1 4 6 6 11 2 2 7 6 6 15 10 10 14 13 13 15 12 12 14 13 13 18 14 14 19 16 16 19 17 17 18 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 5 6 20 6 20 20 7 9 21 9 21 21 8 22 23 22 23 23 10 12 12 11 24 25 24 25 25 9 26 27 26 27 27 4 8 8 11 13 13 7 10 10 15 28 28 14 16 16 15 17 17 14 29 29 18 30 30 19 31 31 19 32 32 18 33 33 103.0215 113.8361 110.7391 112.4255 109.2742 107.494 114.6436 105.234 108.9634 113.0674 108.9336 105.5402 104.7118 112.8272 108.8561 112.7236 110.0618 107.6097 124.3743 115.8531 119.7724 112.656 110.7325 109.8519 107.6914 107.8422 107.9023 104.4537 111.1865 114.9855 107.6163 111.2956 107.125 124.6695 126.3662 108.9619 118.8719 119.5629 121.4823 118.4947 123.9124 117.513 121.5153 118.7486 119.7342 118.9505 123.8623 117.1846 119.4389 120.462 120.0976 120.6949 120.4253 118.8793 121.1008 118.4893 120.4054 120.7601 118.5843 120.6556 121.2534 119.2248 119.5216 119.2389 120.6084 120.1527 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 6 6 6 20 20 20 4 4 4 6 6 6 20 20 20 4 4 5 5 20 20 3 3 3 9 9 9 21 21 21 3 3 7 7 21 21 3 3 3 22 22 22 23 23 23 3 3 12 12 3 3 10 10 4 4 24 24 25 25 5 5 26 26 27 27 6 6 13 13 6 6 11 11 6 6 28 28 10 10 16 16 10 10 14 14 13 13 17 17 13 13 15 15 13 13 30 30 14 14 31 31 16 16 32 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 11 11 11 11 11 11 9 9 9 9 9 9 11 11 11 11 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 7 9 21 7 9 21 7 9 21 8 22 23 8 22 23 8 22 23 10 12 10 12 10 12 11 24 25 11 24 25 11 24 25 1 8 1 8 1 8 9 26 27 9 26 27 9 26 27 11 13 11 13 15 28 15 28 2 10 2 10 2 10 1 4 1 4 1 4 2 7 2 7 14 16 14 16 14 29 14 29 15 17 15 17 18 30 18 30 12 29 12 29 19 31 19 31 19 32 19 32 18 33 18 33 17 33 17 154.4518 29.5823 -83.197 32.4305 -92.439 154.7817 -88.8145 146.3161 33.5368 -37.5248 -160.47 80.1496 85.4427 -37.5025 -156.883 -155.2941 81.7607 -37.6197 -4.2445 175.9104 -120.9118 59.2431 118.791 -61.054 -50.0967 -170.7669 70.1481 70.5394 -50.1309 -169.2158 -172.4641 66.8657 -52.2193 169.1645 -11.356 43.3128 -137.2078 -75.6653 103.8142 30.4563 -85.3351 152.7248 153.4685 37.6771 -84.263 -86.3913 157.8173 35.8772 -6.0265 177.233 173.8129 -2.9276 -178.7335 1.7647 1.4138 -178.088 -143.0112 40.109 -20.6136 162.5066 95.5941 -81.2857 167.4437 -12.0246 -74.2993 106.2323 42.7887 -136.6796 170.7887 -12.5158 -12.536 164.1596 2.3252 -178.2799 -174.3276 5.0672 0.7599 -179.4946 -179.7432 0.0024 -0.2057 179.3497 -179.6408 -0.0854 -179.4231 1.3498 -0.0184 -179.2455 -1.3356 178.9149 179.1073 -0.6421 0.1562 -179.8848 179.7087 -0.3324 0.0557 -179.7929 179.2681 -0.5806 -0.1183 179.8699 179.9236 -0.0882 0.013 -179.9753 179.8612 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 236.1806999999999 AuxInfo=1/0/N:19,18,17,16,15,12,5,8,7,14,13,3,6,4,9,11,10,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.3,11.3,13.3,15.3,16.3,17.3,18.1,19.1/rA:33O1O1CCCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s1s4s8;s6;s2s7s10;s6;s10;s13;s12s14;s13;s14;s16;s17s18;s3;s4;s5;s5;s7;s7;s8;s8;s12;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.141341 0.000000 3.631943 4.050369 0.000000 2.429461 3.504341 1.548017 0.000000 3.596513 4.773425 1.556406 2.487802 0.000000 4.651657 3.557188 1.511378 2.591032 2.512171 0.000000 2.999884 2.380308 2.594780 1.523743 3.723747 2.864781 0.000000 2.418452 4.470983 2.493723 2.497260 1.529797 3.468541 3.619440 0.000000 1.203380 3.817287 2.471760 1.537642 2.438475 3.546646 2.514911 1.511048 0.000000 4.735271 2.395495 2.548199 2.970089 3.506356 1.382509 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6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 1.13245 0.85919 0.97718 0.82788 1.04516 1.09322 1.26874 0.27798 0.25482 0.40036 1.13243 0.85921 0.97163 0.85543 1.22574 1.13337 1.05023 0.38666 0.24932 0.31484 1.17427 0.81400 0.71594 0.64199 0.87044 0.88336 0.88780 0.04023 0.13262 0.12505 1.17427 0.81401 0.71992 0.61596 0.88046 0.86511 0.90081 0.12613 -0.00328 0.15035 1.17428 0.81419 0.72412 0.62990 0.90790 0.89593 0.86399 0.18267 0.15237 0.10830 1.17438 0.81372 0.75684 0.41622 0.91276 0.93272 0.74798 -0.12721 -0.21134 0.18834 1.17422 0.81410 0.72315 0.67761 0.88294 0.90485 0.90913 0.12343 0.16537 0.20525 1.17421 0.81417 0.72542 0.63452 0.92087 0.87513 0.90682 0.23281 0.10583 0.15712 1.17465 0.81376 0.79973 0.32723 0.76858 0.82788 0.87186 0.11881 0.08089 0.10765 1.17425 0.81363 0.74488 0.49561 0.91727 0.91713 0.80767 -0.06761 0.04211 0.21155 1.17452 0.81366 0.78769 0.34048 0.86193 0.87307 0.77051 0.11500 0.11444 0.09841 1.17432 0.81397 0.74932 0.54017 0.93658 0.92811 0.77875 0.09784 0.14783 0.25000 1.17431 0.81369 0.75233 0.46468 0.91796 0.92771 0.77679 -0.08260 -0.14858 0.20595 1.17431 0.81377 0.75476 0.44333 0.92669 0.91953 0.78053 -0.13534 -0.27854 0.19572 1.17437 0.81390 0.75395 0.56073 0.94318 0.93188 0.74774 0.18968 0.13935 0.23402 1.17434 0.81394 0.75285 0.55424 0.93830 0.94325 0.74969 0.04029 0.18222 0.22086 1.17435 0.81396 0.75301 0.53749 0.91567 0.94727 0.76860 0.09180 0.19087 0.24425 1.17438 0.81406 0.75462 0.53064 0.93480 0.92908 0.75720 0.02286 0.10105 0.24166 1.17438 0.81410 0.75444 0.53033 0.94378 0.92005 0.75976 0.15283 -0.03694 0.23342 0.51291 0.23726 0.50621 0.22469 0.51400 0.23951 0.51668 0.24937 0.50144 0.22474 0.50729 0.24286 0.50350 0.23738 0.50671 0.23140 0.51958 0.23136 0.51812 0.23849 0.50768 0.19788 0.51945 0.23615 0.51840 0.24660 0.51925 0.24709 -1.3781 -5.0861 1.5353 5.4886 -108.0867 -110.0161 -108.9750 -11.5531 4.4022 2.9238 0.9392 -0.9902 0.0510 -11.5531 4.4022 2.9238 -124.5334 -22.2764 -9.2885 -33.5066 -45.4038 -2.0056 18.4079 7.8107 7.4927 11.5734 -4688.9953 -1398.6312 -392.1067 -268.0933 91.3951 -58.9069 13.6825 -2.6462 25.2699 -996.5342 -864.9222 -312.1081 18.1420 20.3770 -17.3897 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.1806999999999 AuxInfo=1/0/N:19,18,17,16,15,12,5,8,7,14,13,3,6,4,9,11,10,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.3,11.3,13.3,15.3,16.3,17.3,18.1,19.1/rA:33O1O1CCCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s1s4s8;s6;s2s7s10;s6;s10;s13;s12s14;s13;s14;s16;s17s18;s3;s4;s5;s5;s7;s7;s8;s8;s12;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.110704 0.000000 3.662639 4.266773 0.000000 2.483851 3.633758 1.546144 0.000000 3.645136 5.362665 1.573281 2.441711 0.000000 4.393909 3.692120 1.531960 2.579127 2.580894 0.000000 3.021033 2.408754 2.593211 1.534708 3.822048 2.911828 0.000000 2.488971 4.978574 2.469778 2.507528 1.545764 3.226140 3.756050 0.000000 1.252357 4.013762 2.458457 1.547832 2.433553 3.314672 2.571496 1.532944 0.000000 4.381757 2.448488 2.612055 2.970288 3.721805 1.420678 2.593273 3.893065 3.600513 0.000000 3.627229 1.268415 3.014835 2.550649 4.202065 2.517798 1.530144 4.044225 3.184036 1.502982 0.000000 5.639912 4.909868 2.512349 3.877350 3.075467 1.432266 4.324871 4.002345 4.501459 2.467890 3.833694 0.000000 5.625494 2.992404 3.935450 4.431802 4.891954 2.493167 3.938367 5.047317 4.929700 1.464446 2.588913 2.855292 0.000000 6.640281 4.437410 4.395809 5.287053 5.145972 2.868702 5.080356 5.557467 5.785833 2.511942 3.900135 2.451517 1.451627 0.000000 6.625266 5.205799 3.815232 5.038531 4.369449 2.461903 5.209185 5.098883 5.587260 2.864404 4.363426 1.389097 2.490001 1.431742 0.000000 6.213697 2.829267 5.168705 5.367869 6.148980 3.833664 4.557564 6.077372 5.763892 2.560311 3.053348 4.290440 1.437106 2.465490 3.779340 0.000000 7.917569 5.387749 5.827258 6.693162 6.517331 4.301379 6.382458 6.872224 7.133773 3.829686 5.090089 3.755040 2.503799 1.432800 2.481985 2.834897 0.000000 7.537175 4.152688 6.394827 6.725623 7.298183 4.962391 5.949105 7.265548 7.085618 3.832619 4.452098 5.111802 2.470552 2.824954 4.256662 1.399961 2.434666 0.000000 8.312487 5.284487 6.686538 7.311035 7.469879 5.165501 6.751933 7.625443 7.698805 4.346150 5.318756 4.909446 2.882705 2.458400 3.761052 2.463626 1.395068 1.427065 0.000000 4.539864 4.965038 1.107687 2.197833 2.202880 2.143383 3.099497 3.406563 3.373078 3.285943 3.704446 2.767119 4.519190 4.829302 4.090177 5.784979 6.231259 6.961808 7.165781 0.000000 2.864093 4.506154 2.177352 1.110862 2.861237 3.480355 2.166955 3.079040 2.133335 3.995076 3.494700 4.659046 5.458010 6.265948 5.906229 6.392690 7.683260 7.754809 8.335007 2.376911 0.000000 4.568460 5.927264 2.243685 3.420834 1.101786 2.727241 4.664962 2.217901 3.387768 3.973131 4.778613 2.685747 4.890453 4.838330 3.870369 6.223340 6.119040 7.226080 7.193832 2.723938 3.915083 0.000000 4.016110 6.178338 2.196657 2.832219 1.106654 3.486698 4.332146 2.188075 2.901159 4.666690 5.003271 3.921074 5.899151 6.139271 5.269481 7.161635 7.518362 8.336118 8.505080 2.393665 2.815816 1.782236 0.000000 2.727154 2.501497 3.536378 2.184233 4.555148 3.940006 1.103130 4.187515 2.760102 3.479316 2.141060 5.368713 4.722831 5.976415 6.217194 5.104709 7.218428 6.493360 7.444603 4.072817 2.557523 5.477930 4.984582 0.000000 4.030863 2.951704 2.932680 2.177431 4.361132 3.235097 1.109012 4.606810 3.517630 3.006707 2.147353 4.520250 4.247275 5.300495 5.384182 4.869682 6.571803 6.204408 6.960440 3.049605 2.451547 5.161294 4.742589 1.788554 0.000000 2.893774 4.739363 2.937935 3.122046 2.203801 3.156436 4.067788 1.108518 2.146457 3.606512 3.935729 3.811060 4.521433 4.985363 4.669948 5.475191 6.196882 6.565832 6.892668 3.978491 3.923362 2.462668 3.090145 4.515091 4.991560 0.000000 2.777330 5.927173 3.439979 3.365168 2.246403 4.304347 4.667524 1.103001 2.189677 4.988721 5.066402 4.971658 6.111101 6.577172 6.063627 7.105294 7.854923 8.268704 8.614512 4.252090 3.690449 2.787377 2.472680 4.949046 5.522388 1.779182 0.000000 6.012408 5.848826 2.660728 4.187455 2.865239 2.182466 4.918406 4.086602 4.795660 3.451811 4.695971 1.096153 3.951406 3.443872 2.154427 5.386501 4.634641 6.178373 5.877024 2.652112 4.780536 2.264615 3.494407 5.964378 5.059311 4.072289 4.917660 0.000000 7.600535 6.287118 4.674451 6.005548 5.047683 3.456511 6.266226 5.880198 6.527209 3.960957 5.459070 2.162235 3.478920 2.183870 1.096687 4.647423 2.694462 4.877995 4.085583 4.826547 6.815060 4.366220 5.867514 7.289953 6.395175 5.443302 6.765417 2.488149 0.000000 5.801675 2.055860 5.319152 5.198710 6.353056 4.192234 4.177415 6.106394 5.545461 2.785302 2.696395 4.940169 2.179326 3.453656 4.661432 1.090483 3.925311 2.166645 3.451922 5.983059 6.185912 6.600103 7.324162 4.515662 4.539785 5.569846 7.104765 6.022322 5.606658 0.000000 8.724803 6.434752 6.393013 7.422493 6.954515 4.913268 7.253498 7.437237 7.863733 4.692157 6.044239 4.074731 3.486706 2.181511 2.689639 3.931389 1.096614 3.437899 2.169987 6.707668 8.374582 6.406082 7.911657 8.144779 7.407404 6.767597 8.373437 4.764347 2.435404 5.021821 0.000000 8.125468 4.537917 7.318249 7.498827 8.242550 5.939807 6.588509 8.097178 7.809014 4.715463 5.089869 6.183145 3.456890 3.920725 5.352433 2.158371 3.424428 1.095774 2.185934 7.907087 8.516589 8.226527 9.279802 6.997315 6.843659 7.380279 9.076746 7.257732 5.955751 2.486938 4.342099 0.000000 9.361751 6.277765 7.760200 8.405962 8.505307 6.233806 7.831977 8.657693 8.769873 5.441491 6.388088 5.882644 3.977953 3.455200 4.648215 3.450489 2.168430 2.192402 1.095344 8.217488 9.429649 8.172334 9.541874 8.502690 8.020664 7.885410 9.623809 6.797484 4.786325 4.349878 2.511919 2.517215 0.000000 0.7524036 0.2835395 0.2303199 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= 213 213 213 213 213 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 10153 NPrTT= 52444 LenC2= 9304 LenP2D= 31121. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 2.76D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 214 214 214 214 214 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -805.285097570383 -805.293251986540 -0.008154416156 -805.493819827445 -0.200567840905 -805.568688984911 -0.074869157466 -805.597615193342 -0.028926208431 -805.599165304815 -0.001550111473 -805.599385451199 -0.000220146384 -805.599404224921 -0.000018773722 -805.599408983530 -0.000004758609 -805.599432159215 -0.000023175685 -805.599432548293 -0.000000389078 -805.599432545736 0.000000002557 -805.599432796126 -0.000000250390 -805.599432822105 -0.000000025979 -805.599432823057 -0.000000000952 -805.599432823264 -0.000000000206 -805.599432823274 -0.000000000010 -805.599432823298 -0.000000000023 -805.599432823 18 8.025528510349e+02 -4.602749657278e+03 1.631243523024e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 402653184 MDV= 117565125 LenX= 117565125 LenY= 117517160 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.42172828e-01 -2.00101215e+00 6.04045138e-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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.046837542 0.061331102 -0.006824704 -0.018570786 0.067935614 -0.042040367 0.000255448 -0.003509203 0.014070728 0.006220816 -0.009103798 0.008076976 0.002736273 -0.014772138 -0.007702835 0.007751969 -0.014871993 0.010531960 0.005313960 0.016962314 0.012262104 0.001141420 -0.007282653 -0.013872322 -0.035471528 -0.049901167 0.007803290 -0.004731614 0.013251321 -0.004039246 0.020081675 -0.057166028 0.037788484 0.011987819 0.000938880 0.000862155 0.000992544 0.011634712 -0.003595674 -0.009556863 -0.011771306 -0.000183545 -0.014885542 -0.001707862 -0.001790686 0.019194842 0.009388074 0.002360577 0.008152336 -0.013862619 0.003165366 -0.018191169 0.000345362 -0.002062739 -0.010753624 0.013251510 -0.003531056 -0.003210549 0.002623437 -0.007066765 -0.002457032 0.002141878 -0.006338284 0.000079499 -0.000179788 0.002352232 0.001567620 0.000422077 0.000279561 -0.003449927 -0.005387369 -0.002391203 -0.001761207 -0.002993398 -0.001228763 -0.000043146 0.001989549 0.002139035 0.000749791 0.002505634 0.000760026 0.002630109 -0.003997053 0.000847699 -0.002100679 -0.003172077 0.000212379 -0.002373673 -0.003272961 -0.000109875 -0.002483425 -0.004393402 0.000338847 -0.000886866 0.003699087 -0.000501221 -0.004766037 -0.001075735 -0.000572132 0.067935614 0.016231605 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -805.617195573971 -805.617273638700 -0.000078064729 -805.617273462260 0.000000176440 -805.617179742935 0.000093719325 -805.617178030685 0.000001712250 -805.617180485031 -0.000002454346 -805.617180421026 0.000000064005 -805.617180527378 -0.000000106352 -805.617180528741 -0.000000001363 -805.617180529477 -0.000000000736 -805.617180529525 -0.000000000048 -805.617180529570 -0.000000000045 -805.617180530 12 8.015817870598e+02 -4.583205506462e+03 1.622082621451e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 402653184 MDV= 117565125 LenX= 117565125 LenY= 117517160 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.763727 -18.751275 -9.993619 -9.989703 -9.939578 -9.932508 -9.931319 -9.930503 -9.927492 -9.926570 -9.926018 -9.919854 -9.918582 -9.914647 -9.913636 -9.913582 -9.911218 -9.909476 -9.900464 -0.960163 -0.946521 -0.813248 -0.790932 -0.753797 -0.724796 -0.706452 -0.691496 -0.664110 -0.649298 -0.614658 -0.582923 -0.571683 -0.556841 -0.528263 -0.506292 -0.481720 -0.468665 -0.459958 -0.441632 -0.439071 -0.418086 -0.414346 -0.412799 -0.394846 -0.387774 -0.382403 -0.377159 -0.373210 -0.365403 -0.359615 -0.349444 -0.347903 -0.340231 -0.333922 -0.322717 -0.314196 -0.309691 -0.303710 -0.297356 -0.297043 -0.292646 -0.260619 -0.230444 -0.208295 -0.204891 -0.194983 -0.105974 -0.074347 -0.053518 -0.050327 -0.002536 0.037351 0.076703 0.079653 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1.193031 1.209891 1.231109 1.254888 1.266885 1.280778 1.320902 1.364226 1.380523 1.432029 1.468676 1.493106 1.705370 1.753852 22.278927 22.438238 22.472207 22.535288 22.564456 22.577046 22.592461 22.607912 22.640743 22.654090 22.660978 22.675311 22.685660 22.709786 22.760860 22.767122 22.796230 41.548121 41.569214 29.116591 29.116611 15.956108 15.955511 15.954084 15.957225 15.953176 15.953813 15.953021 15.955759 15.953526 15.953281 15.957435 15.953923 15.955610 15.955550 15.955369 15.954930 15.953511 2.652042 2.616074 1.458933 1.430475 1.510533 1.542303 1.518515 1.614531 1.638076 1.584451 1.581427 1.528062 1.446980 1.418587 1.465569 1.422959 1.322334 1.275894 1.121689 1.386721 1.385672 1.302619 1.181619 1.647856 1.279269 1.342344 1.304585 1.256429 1.463590 1.379421 1.597862 1.563009 1.494369 1.617163 1.331353 1.402185 1.533647 1.507710 1.567205 1.505493 1.492591 1.217499 1.318768 1.216203 1.279007 2.242062 2.360174 1.655773 1.908645 1.496135 1.634289 1.568633 1.610954 1.184772 1.233453 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2.834427 3.017158 2.726242 2.827539 2.842968 3.263127 2.864744 2.863927 2.783833 2.956477 2.952183 3.053271 5.123272 5.090908 57.414293 57.416049 57.407865 57.411143 57.405319 57.401141 57.411995 57.405692 57.412975 57.379092 57.390932 57.395249 57.402567 57.393102 57.398716 57.389945 57.382450 105.843265 105.841680 8.015817870598D+02 PT4571.500S 2017-09-19T01:15:15.000+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 O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.136978 -0.178863 -0.285692 -0.243753 -0.453649 0.395593 -0.580066 -0.546901 0.108950 -0.056492 0.050297 -0.416902 0.197762 0.405256 -0.488814 -0.369974 -0.437260 -0.260356 -0.246156 0.249830 0.269102 0.246492 0.233953 0.273820 0.249848 0.259115 0.261891 0.249061 0.243387 0.294437 0.244396 0.235003 0.233662 0.00000 -9.93251 -9.93132 -9.93050 -9.92749 -9.92657 -9.92602 -9.91985 -9.91858 -9.91465 -9.91364 -9.91358 -9.91122 -9.90948 -9.90046 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9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 1.13255 0.85911 0.98006 0.85524 0.97946 1.11211 1.27479 0.31938 0.26612 0.40006 1.13253 0.85914 0.97431 0.87636 1.25620 1.09790 1.01338 0.40305 0.25140 0.36858 1.17430 0.81402 0.71686 0.64262 0.85566 0.87464 0.89896 0.04872 0.08295 0.16807 1.17428 0.81402 0.71917 0.62101 0.89046 0.86824 0.88358 0.16981 0.00341 0.08431 1.17431 0.81418 0.72291 0.64847 0.91031 0.89224 0.85056 0.19540 0.15715 0.08552 1.17442 0.81373 0.75468 0.45764 0.90314 0.92518 0.73862 -0.11884 -0.24939 0.18428 1.17423 0.81412 0.72364 0.67574 0.86912 0.91501 0.90791 0.11586 0.16896 0.19653 1.17424 0.81419 0.72512 0.64245 0.93177 0.85547 0.90024 0.26013 0.08932 0.13714 1.17473 0.81381 0.79727 0.36313 0.68067 0.85884 0.88468 0.15600 0.05132 0.08703 1.17433 0.81368 0.74059 0.56045 0.90024 0.90154 0.80010 -0.04802 0.01739 0.22552 1.17463 0.81368 0.78672 0.38441 0.87620 0.86895 0.71015 0.07985 0.06804 0.14708 1.17433 0.81399 0.74781 0.55856 0.92645 0.92770 0.77807 0.10338 0.14682 0.24752 1.17437 0.81373 0.75046 0.49245 0.90053 0.92089 0.77099 -0.09223 -0.14848 0.20434 1.17435 0.81379 0.75424 0.45901 0.91815 0.91396 0.77770 -0.13072 -0.28676 0.19287 1.17440 0.81390 0.75373 0.58293 0.93174 0.93318 0.74156 0.19962 0.12951 0.23827 1.17438 0.81395 0.75384 0.57708 0.91967 0.95506 0.73945 0.04425 0.18783 0.21763 1.17438 0.81399 0.75245 0.55680 0.90630 0.94268 0.76544 0.09034 0.18694 0.24491 1.17442 0.81408 0.75565 0.53921 0.92102 0.92934 0.75029 0.03658 0.08825 0.23758 1.17441 0.81412 0.75442 0.54213 0.93413 0.91549 0.75708 0.15045 -0.03372 0.23830 0.51476 0.23155 0.50845 0.22688 0.51541 0.24716 0.51424 0.26312 0.50440 0.21960 0.50657 0.25574 0.50362 0.23940 0.50780 0.23198 0.51683 0.24217 0.51555 0.24274 0.50574 0.17815 0.51617 0.24195 0.51556 0.25292 0.51579 0.25250 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 O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.178893 -0.232850 -0.276810 -0.228288 -0.451033 0.416530 -0.561124 -0.530068 0.132519 -0.085825 0.090303 -0.424631 0.212966 0.413402 -0.498847 -0.383130 -0.434227 -0.246422 -0.246810 0.253697 0.264666 0.237430 0.222633 0.275999 0.237686 0.256975 0.260216 0.240998 0.241718 0.316104 0.241882 0.231523 0.231710 0.00000 -3.23605855e-01 -2.35610393e+00 6.07527451e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8225 -5.9886 1.5442 6.2390 -101.8068 -112.7861 -110.5346 -10.2685 9.3047 2.9287 6.5690 -4.4103 -2.1588 -10.2685 9.3047 2.9287 -79.8540 -42.9579 -2.9016 -30.3041 -36.5506 7.0161 14.0314 1.6056 -0.5424 15.6341 -4234.2090 -1537.1682 -467.7732 -148.7455 136.1596 -1.4326 -43.4356 -29.6575 -16.3433 -961.2421 -858.4432 -347.0385 38.7632 24.2235 -10.4999 0 -805.6171805 4.368E-9 4.964E-5 4.8839203,-3.2789371,-1.6049832,-7.6343931,6.9177812,2.177399 C01 [X(C17H14O2)] -0.3236059 -2.3561039 0.6075275 @ -0.000090721 -0.000204011 0.000074767 0.000027947 -0.000007783 0.000021995 -0.000083738 0.000073012 0.000084459 0.000106598 -0.000108360 -0.000063622 0.000013892 -0.000012412 -0.000123836 0.000037246 -0.000023066 0.000041770 -0.000096472 0.000074418 0.000028791 -0.000101628 -0.000019859 0.000028238 0.000084972 0.000250892 -0.000040685 0.000034498 0.000043217 -0.000017993 -0.000009962 -0.000026229 0.000004128 -0.000015946 -0.000002401 -0.000017317 -0.000016273 -0.000048878 -0.000005753 0.000012062 0.000033432 0.000014833 0.000027872 -0.000006345 -0.000008049 -0.000043424 0.000010561 -0.000033317 -0.000009586 0.000013571 -0.000004202 0.000030419 0.000021113 0.000018707 0.000005896 -0.000033075 0.000002142 0.000008300 -0.000011945 -0.000027403 -0.000025203 0.000011846 0.000013566 -0.000007475 -0.000003064 0.000011395 0.000011942 0.000007578 0.000013757 0.000003312 0.000001931 0.000005516 0.000025067 -0.000011617 -0.000005589 0.000033695 -0.000010805 -0.000015987 0.000023306 0.000003517 -0.000013875 0.000013722 0.000000091 -0.000003974 -0.000002516 -0.000000102 0.000003410 0.000005276 -0.000005443 0.000015378 -0.000000507 -0.000000552 -0.000002607 -0.000001811 -0.000006604 -0.000000381 -0.000000762 -0.000002628 0.000001739 236.1806999999999 AuxInfo=1/0/N:19,18,17,16,15,12,5,8,7,14,13,3,6,4,9,11,10,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.3,11.3,13.3,15.3,16.3,17.3,18.1,19.1/rA:33O1O1CCCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s1s4s8;s6;s2s7s10;s6;s10;s13;s12s14;s13;s14;s16;s17s18;s3;s4;s5;s5;s7;s7;s8;s8;s12;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000181897 EM64L-G09RevD.01 19-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C17H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 236.1806999999999 0 1 AuxInfo=1/0/N:19,18,17,16,15,12,5,8,7,14,13,3,6,4,9,11,10,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.3,11.3,13.3,15.3,16.3,17.3,18.1,19.1/rA:33O1O1CCCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s1s4s8;s6;s2s7s10;s6;s10;s13;s12s14;s13;s14;s16;s17s18;s3;s4;s5;s5;s7;s7;s8;s8;s12;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5485.inp" -scrdir="/scratch/" chk=000181897-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 000181897 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000205 0.000061 0.044595 0.010980 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.832562e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1353.9238644380 218 512 218 66 66 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 33 33 33 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 0 236.1806999999999 AuxInfo=1/0/N:19,18,17,16,15,12,5,8,7,14,13,3,6,4,9,11,10,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.3,11.3,13.3,15.3,16.3,17.3,18.1,19.1/rA:33O1O1CCCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s1s4s8;s6;s2s7s10;s6;s10;s13;s12s14;s13;s14;s16;s17s18;s3;s4;s5;s5;s7;s7;s8;s8;s12;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.110704 0.000000 3.662639 4.266773 0.000000 2.483852 3.633757 1.546143 0.000000 3.645137 5.362665 1.573281 2.441711 0.000000 4.393909 3.692121 1.531960 2.579126 2.580893 0.000000 3.021033 2.408754 2.593211 1.534708 3.822048 2.911828 0.000000 2.488971 4.978574 2.469777 2.507528 1.545763 3.226139 3.756049 0.000000 1.252358 4.013762 2.458457 1.547832 2.433553 3.314672 2.571496 1.532943 0.000000 4.381758 2.448488 2.612056 2.970288 3.721806 1.420679 2.593273 3.893065 3.600513 0.000000 3.627229 1.268414 3.014836 2.550649 4.202065 2.517799 1.530145 4.044224 3.184036 1.502982 0.000000 5.639912 4.909868 2.512349 3.877349 3.075468 1.432266 4.324872 4.002345 4.501460 2.467891 3.833695 0.000000 5.625494 2.992404 3.935451 4.431802 4.891955 2.493168 3.938368 5.047317 4.929701 1.464446 2.588913 2.855293 0.000000 6.640281 4.437410 4.395809 5.287052 5.145972 2.868702 5.080356 5.557466 5.785833 2.511942 3.900135 2.451517 1.451627 0.000000 6.625266 5.205799 3.815232 5.038530 4.369449 2.461903 5.209184 5.098883 5.587260 2.864404 4.363426 1.389096 2.490002 1.431742 0.000000 6.213697 2.829268 5.168706 5.367869 6.148980 3.833665 4.557564 6.077372 5.763892 2.560311 3.053348 4.290441 1.437106 2.465490 3.779341 0.000000 7.917569 5.387749 5.827258 6.693161 6.517331 4.301380 6.382458 6.872223 7.133773 3.829685 5.090088 3.755040 2.503799 1.432800 2.481986 2.834897 0.000000 7.537175 4.152689 6.394827 6.725623 7.298184 4.962392 5.949105 7.265548 7.085619 3.832619 4.452098 5.111803 2.470552 2.824955 4.256663 1.399961 2.434666 0.000000 8.312487 5.284488 6.686539 7.311035 7.469879 5.165502 6.751933 7.625443 7.698806 4.346150 5.318756 4.909447 2.882705 2.458401 3.761053 2.463626 1.395068 1.427065 0.000000 4.539865 4.965037 1.107686 2.197833 2.202880 2.143382 3.099497 3.406563 3.373077 3.285944 3.704446 2.767119 4.519191 4.829302 4.090176 5.784980 6.231260 6.961809 7.165782 0.000000 2.864094 4.506154 2.177352 1.110862 2.861237 3.480355 2.166955 3.079040 2.133334 3.995077 3.494701 4.659046 5.458010 6.265948 5.906229 6.392690 7.683260 7.754810 8.335008 2.376911 0.000000 4.568460 5.927264 2.243684 3.420833 1.101786 2.727240 4.664962 2.217901 3.387767 3.973132 4.778613 2.685747 4.890453 4.838330 3.870369 6.223341 6.119041 7.226081 7.193833 2.723937 3.915083 0.000000 4.016111 6.178338 2.196657 2.832220 1.106654 3.486698 4.332146 2.188076 2.901159 4.666690 5.003271 3.921074 5.899152 6.139271 5.269480 7.161635 7.518362 8.336118 8.505080 2.393666 2.815817 1.782236 0.000000 2.727154 2.501496 3.536377 2.184233 4.555147 3.940005 1.103129 4.187515 2.760102 3.479316 2.141060 5.368713 4.722831 5.976415 6.217193 5.104709 7.218427 6.493360 7.444603 4.072816 2.557522 5.477930 4.984582 0.000000 4.030863 2.951704 2.932680 2.177431 4.361132 3.235098 1.109013 4.606809 3.517630 3.006708 2.147354 4.520251 4.247275 5.300495 5.384182 4.869683 6.571804 6.204409 6.960441 3.049605 2.451548 5.161294 4.742589 1.788554 0.000000 2.893774 4.739363 2.937935 3.122046 2.203801 3.156435 4.067788 1.108518 2.146458 3.606512 3.935729 3.811060 4.521433 4.985362 4.669947 5.475191 6.196881 6.565831 6.892668 3.978491 3.923362 2.462668 3.090146 4.515091 4.991560 0.000000 2.777331 5.927173 3.439979 3.365169 2.246403 4.304347 4.667524 1.103002 2.189677 4.988722 5.066403 4.971658 6.111102 6.577172 6.063627 7.105294 7.854923 8.268704 8.614513 4.252091 3.690450 2.787377 2.472681 4.949046 5.522388 1.779182 0.000000 6.012409 5.848826 2.660728 4.187455 2.865240 2.182466 4.918406 4.086602 4.795661 3.451812 4.695971 1.096153 3.951407 3.443872 2.154426 5.386502 4.634641 6.178374 5.877025 2.652112 4.780537 2.264616 3.494407 5.964378 5.059311 4.072289 4.917660 0.000000 7.600535 6.287118 4.674451 6.005548 5.047683 3.456512 6.266226 5.880198 6.527209 3.960957 5.459070 2.162235 3.478921 2.183870 1.096687 4.647423 2.694462 4.877995 4.085583 4.826548 6.815060 4.366221 5.867514 7.289953 6.395176 5.443302 6.765418 2.488150 0.000000 5.801675 2.055860 5.319153 5.198710 6.353056 4.192235 4.177415 6.106394 5.545461 2.785302 2.696395 4.940169 2.179326 3.453657 4.661433 1.090483 3.925311 2.166645 3.451922 5.983059 6.185913 6.600103 7.324162 4.515662 4.539785 5.569846 7.104765 6.022323 5.606658 0.000000 8.724802 6.434752 6.393013 7.422493 6.954515 4.913268 7.253498 7.437237 7.863733 4.692157 6.044239 4.074731 3.486706 2.181511 2.689639 3.931390 1.096614 3.437900 2.169988 6.707668 8.374582 6.406082 7.911657 8.144779 7.407404 6.767597 8.373436 4.764346 2.435403 5.021822 0.000000 8.125467 4.537917 7.318249 7.498827 8.242550 5.939807 6.588509 8.097178 7.809014 4.715463 5.089868 6.183146 3.456889 3.920725 5.352434 2.158370 3.424428 1.095774 2.185934 7.907087 8.516589 8.226527 9.279802 6.997314 6.843659 7.380279 9.076746 7.257732 5.955751 2.486938 4.342099 0.000000 9.361751 6.277766 7.760201 8.405962 8.505308 6.233807 7.831977 8.657693 8.769874 5.441491 6.388088 5.882645 3.977953 3.455200 4.648216 3.450489 2.168430 2.192402 1.095343 8.217488 9.429650 8.172335 9.541874 8.502691 8.020665 7.885410 9.623810 6.797484 4.786325 4.349878 2.511920 2.517215 0.000000 C17H14O2 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 0 236.1806999999999 AuxInfo=1/0/N:19,18,17,16,15,12,5,8,7,14,13,3,6,4,9,11,10,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.3,11.3,13.3,15.3,16.3,17.3,18.1,19.1/rA:33O1O1CCCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s1s4s8;s6;s2s7s10;s6;s10;s13;s12s14;s13;s14;s16;s17s18;s3;s4;s5;s5;s7;s7;s8;s8;s12;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7524035 0.2835395 0.2303198 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= 10153 NPrTT= 52444 LenC2= 9304 LenP2D= 31121. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 2.76D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 214 214 214 214 214 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -805.305476846633 -805.399528838353 -0.094051991720 -805.463251094384 -0.063722256031 -805.004228775252 0.459022319132 -805.584927167376 -0.580698392124 -805.615270592262 -0.030343424886 -805.617061283128 -0.001790690866 -805.617144095829 -0.000082812700 -805.617159565996 -0.000015470168 -805.617162513542 -0.000002947545 -805.617168141363 -0.000005627821 -805.617168253229 -0.000000111866 -805.617168421664 -0.000000168434 -805.617168651188 -0.000000229524 -805.617168663908 -0.000000012720 -805.617168664754 -0.000000000846 -805.617168664851 -0.000000000097 -805.617168664881 -0.000000000030 -805.617168664881 0.000000000000 -805.617168665 19 8.015817577997e+02 -4.583205381816e+03 1.622082590914e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340040. IVT= 164164 IEndB= 164164 NGot= 402653184 MDV= 117564765 LenX= 117564765 LenY= 117516800 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290185686. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.00D-14 1.00D-09 XBig12= 5.97D+02 1.47D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.00D-14 1.00D-09 XBig12= 1.89D+02 2.10D+00. 99 vectors produced by pass 2 Test12= 1.00D-14 1.00D-09 XBig12= 6.94D-01 6.37D-02. 99 vectors produced by pass 3 Test12= 1.00D-14 1.00D-09 XBig12= 3.29D-04 1.34D-03. 73 vectors produced by pass 4 Test12= 1.00D-14 1.00D-09 XBig12= 6.31D-08 2.03D-05. 11 vectors produced by pass 5 Test12= 1.00D-14 1.00D-09 XBig12= 8.41D-12 3.05D-07. 2 vectors produced by pass 6 Test12= 1.00D-14 1.00D-09 XBig12= 2.42D-15 3.94D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 482 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 185.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 251.664 6.296 197.992 -19.227 -5.689 107.798 460.261 16.094 476.402 -56.033 -34.913 185.776 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2822.400S 2017-09-19T01:28:06.000+02:00 -18.76372 -18.75128 -9.99361 -9.98970 -9.93958 -9.93251 -9.93132 -9.93051 -9.92749 -9.92657 -9.92602 -9.91985 -9.91858 -9.91465 -9.91364 -9.91358 -9.91122 -9.90947 -9.90047 -0.96016 -0.94652 -0.81325 -0.79093 -0.75380 -0.72479 -0.70645 -0.69150 -0.66411 -0.64930 -0.61466 -0.58292 -0.57168 -0.55684 -0.52826 -0.50629 -0.48172 -0.46867 -0.45996 -0.44163 -0.43907 -0.41808 -0.41435 -0.41280 -0.39485 -0.38777 -0.38240 -0.37716 -0.37321 -0.36540 -0.35962 -0.34944 -0.34790 -0.34023 -0.33392 -0.32272 -0.31420 -0.30969 -0.30371 -0.29736 -0.29704 -0.29265 -0.26062 -0.23045 -0.20830 -0.20489 -0.19498 -0.10597 -0.07435 -0.05352 -0.05033 -0.00254 0.03735 0.07670 0.07965 0.08595 0.09370 0.10231 0.11100 0.11749 0.12403 0.12836 0.12952 0.13554 0.13747 0.14816 0.15156 0.15722 0.16153 0.17236 0.17852 0.18798 0.19337 0.19653 0.20219 0.20876 0.21397 0.21645 0.22671 0.23453 0.23941 0.24622 0.25401 0.26366 0.26818 0.27368 0.28229 0.28909 0.29541 0.30419 0.32572 0.32664 0.32738 0.33403 0.34331 0.35036 0.35194 0.35428 0.35844 0.36495 0.36880 0.37712 0.38037 0.38694 0.39152 0.40069 0.40280 0.40466 0.41565 0.42103 0.42838 0.43216 0.43616 0.45004 0.45259 0.46427 0.47354 0.48432 0.49101 0.49456 0.51595 0.52516 0.53076 0.54013 0.54468 0.55595 0.56394 0.58363 0.59663 0.60514 0.61219 0.62420 0.63883 0.64609 0.67431 0.68478 0.70221 0.73835 0.76363 0.77082 0.79561 0.81366 0.82588 0.84659 0.85089 0.86856 0.87338 0.90460 0.92185 0.94140 0.94654 0.95532 0.97121 0.98411 0.98728 1.00056 1.00518 1.02687 1.04647 1.05400 1.09758 1.10918 1.13906 1.14745 1.15380 1.18329 1.19304 1.20991 1.23111 1.25489 1.26689 1.28078 1.32090 1.36423 1.38052 1.43203 1.46868 1.49312 1.70537 1.75385 22.27893 22.43824 22.47221 22.53529 22.56445 22.57704 22.59246 22.60791 22.64074 22.65409 22.66098 22.67531 22.68566 22.70978 22.76086 22.76712 22.79623 41.54813 41.56921 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 O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.178907 -0.232865 -0.276779 -0.228245 -0.451110 0.416688 -0.561161 -0.530011 0.132505 -0.085871 0.090353 -0.424710 0.213008 0.413390 -0.498932 -0.383168 -0.434258 -0.246421 -0.246781 0.253677 0.264668 0.237445 0.222641 0.276000 0.237700 0.256959 0.260205 0.240997 0.241728 0.316140 0.241891 0.231529 0.231699 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O C C C C C C C C C C C C C C C C C -0.178907 -0.232865 -0.023102 0.036422 0.008976 0.416688 -0.047461 -0.012847 0.132505 -0.085871 0.090353 -0.183713 0.213008 0.413390 -0.257204 -0.067028 -0.192367 -0.014893 -0.015082 0.00000 -3.00459044e-01 2.32106589e+00 -7.40114337e-01 2.51663634e+02 6.29597957e+00 1.97991993e+02 -1.92267695e+01 -5.68907888e+00 1.07797879e+02 -11.3752 -8.9177 -0.0005 -0.0001 0.0009 6.7926 29.7576 47.2186 73.7599 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.5733 47.1953 73.7538 92.8013 132.2467 194.7277 221.1294 234.4878 257.5627 306.1454 351.1613 368.6554 387.9858 415.7516 451.9686 468.4382 483.1511 507.6838 520.9791 540.1983 546.1308 582.4235 619.1400 643.6950 673.5501 683.7008 699.7201 723.4407 761.6723 774.4024 810.1846 816.6477 826.8822 844.9431 873.8486 899.9275 928.8684 932.1083 969.9212 971.1345 984.5925 988.1763 1014.1836 1018.7652 1034.7946 1041.6743 1085.8514 1102.3763 1128.2065 1140.8856 1152.4117 1164.4401 1173.7724 1183.7499 1198.4680 1223.2344 1234.9669 1242.3882 1254.8180 1271.2425 1278.5744 1283.1957 1314.1473 1325.9755 1332.1932 1352.2058 1401.7096 1407.4571 1423.3116 1428.6929 1434.3578 1456.0748 1474.8514 1512.4743 1560.3073 1573.7368 1603.7590 1626.2209 1661.9567 2965.3691 2986.3611 2990.9725 2994.5785 3010.1879 3076.5753 3079.1338 3085.2470 3117.1221 3121.7631 3136.7130 3141.6874 3159.2037 3192.0839 8.1993 4.0722 9.2136 3.9804 3.0916 4.1175 4.1736 2.6930 3.9677 4.4983 7.0252 4.5140 3.5359 4.1673 4.4252 3.9220 3.7248 4.2120 3.7390 3.9847 4.4302 2.8992 4.8369 5.5268 3.6359 3.5143 4.9543 3.4358 1.8473 1.9451 3.8794 2.3032 4.6871 1.5180 2.7698 1.5821 2.6444 2.0526 2.5535 1.3515 2.7851 1.4146 2.1808 1.3271 2.5742 2.4756 1.4169 2.5012 1.5269 1.8714 1.4898 1.4402 1.1623 1.2839 1.5961 2.1857 1.5743 1.9322 2.0015 1.5541 1.6994 1.6158 1.4510 2.0804 1.4758 2.8232 3.9169 4.5734 2.7371 1.0814 1.0929 2.2801 1.1014 3.5234 7.7838 8.7557 6.2575 6.6700 12.2086 1.0795 1.0704 1.0771 1.0658 1.0694 1.0955 1.0953 1.1011 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