Gaussian 09 GINC-KIMIK2080 CBGUSER 000269174 EM64L-G09RevD.01 28-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 293.2072031999998 0 1 AuxInfo=1/0/N:23,11,22,20,15,21,16,18,12,19,13,5,10,7,17,9,6,8,14,1,4,3,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,22.1/rA:39FOO1N2C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s4s5;s4s7;s8;s5;s7;s9;s2s3s6;s12;s13s15;s1s10;s10;s17;s18;s19s20;s2;s22;s11;s11;s11;s12;s13;s15;s16;s18;s19;s20;s21;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30741.inp" -scrdir="/scratch/" chk=000269174.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000269174 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 19 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 4 4 5 5 5 6 6 7 7 8 9 10 10 11 11 11 12 12 13 13 15 15 16 17 18 18 19 19 20 20 21 22 22 22 23 23 23 17 14 22 14 8 9 6 8 11 7 14 9 12 10 13 17 18 24 25 26 15 27 16 28 16 29 30 19 20 31 21 32 21 33 34 23 35 36 37 38 39 1.3332 1.3767 1.4644 1.2078 1.3275 1.3908 1.3799 1.4552 1.4871 1.4359 1.4914 1.4234 1.4283 1.4833 1.4328 1.4044 1.403 1.1 1.1023 1.1031 1.3735 1.0919 1.3718 1.0916 1.4257 1.0901 1.0897 1.3971 1.398 1.0914 1.3979 1.0891 1.3994 1.0893 1.0902 1.514 1.1055 1.1045 1.0965 1.1002 1.0981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 8 6 6 8 5 5 7 6 6 9 4 4 5 4 4 7 8 8 17 5 5 5 24 24 25 7 7 15 9 9 16 2 2 3 12 12 16 13 13 15 1 1 10 10 10 20 17 17 21 18 18 21 19 19 20 2 2 2 23 23 35 22 22 22 37 37 38 2 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 22 9 8 11 11 7 14 14 9 12 12 5 10 10 7 13 13 17 18 18 24 25 26 25 26 26 15 27 27 16 28 28 3 6 6 16 29 29 15 30 30 10 19 19 20 31 31 21 32 32 21 33 33 20 34 34 23 35 36 35 36 36 37 38 39 38 39 39 117.9078 119.0736 117.3987 122.5331 120.067 120.9286 121.3871 117.6784 117.4123 123.9653 118.6224 123.269 116.4068 120.3189 121.8901 118.0173 120.0915 121.8028 120.3633 117.8221 112.7865 110.9069 112.1391 106.9145 106.4183 107.3379 120.2973 119.0275 120.6664 119.6389 118.2163 122.1443 121.9505 109.406 128.6417 120.848 120.556 118.5953 120.4947 120.7662 118.7384 118.9184 118.2926 122.7887 120.3461 119.3995 120.2526 118.1233 121.0263 120.8488 120.4963 119.6551 119.8469 120.4174 119.6294 119.9528 109.8324 100.6575 108.6021 113.2489 112.7001 111.0533 111.4937 111.2511 111.4916 107.4334 107.7408 107.2118 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 14 14 14 9 9 8 8 8 8 11 11 6 6 11 11 6 6 6 8 8 8 5 5 14 14 5 5 7 7 6 6 12 12 6 6 9 9 4 4 5 5 4 4 7 7 8 8 18 18 8 8 17 17 7 7 27 27 9 9 28 28 12 12 29 29 1 1 10 10 10 10 31 31 17 17 32 32 18 18 33 33 2 2 2 35 35 35 36 36 36 2 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 22 14 14 22 22 22 8 8 9 9 6 6 6 6 8 8 8 8 11 11 11 11 11 11 7 7 7 7 14 14 14 14 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 3 6 23 35 36 5 10 7 13 7 14 7 14 4 10 4 10 24 25 26 24 25 26 9 12 9 12 2 3 2 3 4 13 4 13 15 27 15 27 17 18 17 18 16 28 16 28 1 19 1 19 20 31 20 31 16 29 16 29 15 30 15 30 13 30 13 30 21 32 21 32 21 33 21 33 20 34 20 34 19 34 19 34 37 38 39 37 38 39 37 38 39 2.0746 -177.4784 77.3866 -162.9535 -46.272 1.3962 -179.4429 0.0365 179.6503 0.027 -179.069 179.6213 0.5253 -1.4351 179.4354 178.9601 -0.1693 154.5491 -85.5641 34.4239 -25.8671 94.0197 -145.9922 1.2646 -178.7244 -179.6069 0.4042 -63.1867 117.2989 117.6889 -61.8254 -1.3411 179.0529 178.6484 -0.9576 -179.2106 1.8656 0.8006 -178.1232 105.1884 -73.5301 -75.6243 105.6572 -179.1893 0.5654 0.4317 -179.8136 0.6306 -179.5708 179.3804 -0.821 179.6936 0.1816 0.9251 -178.587 -0.1163 -179.8243 178.7897 -0.9184 0.2678 179.9562 -179.4768 0.2115 -0.4325 179.8729 179.2811 -0.4134 -179.8933 -0.352 0.3069 179.8483 -0.5454 179.9147 178.9625 -0.5775 0.1104 179.8604 -179.4318 0.3182 0.0109 -179.7383 179.55 -0.1992 169.8022 -70.2888 49.3377 58.1533 178.0624 -62.3112 -68.9695 50.9395 170.5659 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 211 234 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 39 39 39 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= 14535 NPrTT= 75222 LenC2= 12546 LenP2D= 39884. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 4.97D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00226 0.00545 0.00682 0.00928 0.01073 0.01536 0.01638 0.01689 0.01709 0.01742 0.01826 0.01902 0.01949 0.01961 0.01985 0.02058 0.02076 0.02084 0.02095 0.02102 0.02108 0.02112 0.02118 0.02123 0.02158 0.02171 0.02266 0.02441 0.03780 0.05115 0.05638 0.05674 0.05853 0.05953 0.07254 0.07446 0.11728 0.13779 0.15148 0.15798 0.15965 0.15978 0.15998 0.15999 0.15999 0.16000 0.16002 0.16006 0.16013 0.16036 0.16067 0.16147 0.21604 0.21766 0.22003 0.22047 0.22605 0.22926 0.23482 0.24415 0.24675 0.24896 0.24981 0.24996 0.24999 0.25059 0.25394 0.27330 0.28512 0.30899 0.32734 0.32864 0.33104 0.33208 0.33402 0.33597 0.33670 0.33719 0.33880 0.34028 0.34094 0.34615 0.34625 0.34644 0.34794 0.34803 0.34841 0.34880 0.34954 0.36266 0.37858 0.38082 0.38936 0.39341 0.40512 0.40942 0.41605 0.41976 0.43685 0.44967 0.45636 0.45958 0.46625 0.47175 0.48361 0.49361 0.50253 0.51487 0.57284 0.59685 0.95885 RFO step: Lambda=-7.46845827D-08. 1 2 3 0.00194164 0.00000279 0.00000000 0.00000242 0.00000002 0.00000002 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 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 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 2.67390 2.63810 2.83638 2.37022 2.55153 2.61336 2.66368 2.74612 2.86453 2.72862 2.84779 2.73415 2.70995 2.83254 2.70526 2.66846 2.68553 2.08363 2.08833 2.07813 2.63984 2.06698 2.63705 2.06770 2.70483 2.07027 2.06989 2.65375 2.66532 2.06811 2.66855 2.06713 2.67473 2.06886 2.06913 2.89205 2.08212 2.08607 2.08977 2.08414 2.08517 2.03453 2.07838 2.04485 2.13537 2.10295 2.10764 2.12511 2.05015 2.04294 2.17110 2.06854 2.15477 1.99145 2.13593 2.13388 2.05660 2.09263 2.16603 2.08583 2.02944 1.93754 1.93115 1.93899 1.86788 1.89058 1.89554 2.10204 2.08748 2.09346 2.09956 2.04966 2.13392 2.14691 1.95300 2.18256 2.10903 2.08908 2.08505 2.09445 2.09953 2.08919 2.07682 2.04513 2.16065 2.12107 2.05506 2.10703 2.06748 2.08629 2.12928 2.09613 2.09101 2.09604 2.09102 2.08908 2.10301 1.92759 1.80537 1.89486 1.95624 1.94716 1.92681 1.91278 1.93727 1.93522 1.88649 1.88903 1.90177 -0.00939 -3.11237 1.53348 -2.65345 -0.60656 0.06813 -3.12136 0.00567 3.13337 0.00788 -3.10749 -3.12627 0.04154 -0.07490 3.11847 3.05940 -0.03041 2.65139 -1.56052 0.54642 -0.48252 1.58876 -2.58749 0.05787 -3.12182 -3.10885 -0.00536 -1.06763 2.11352 2.09935 -1.00268 -0.06722 3.08855 3.11016 -0.01726 -3.08853 0.07477 0.01445 -3.10545 2.21620 -0.85695 -0.97271 2.23732 -3.11961 0.01252 0.00843 3.14056 -0.00309 -3.10693 3.07207 -0.03176 3.11410 -0.01933 0.03570 -3.09773 -0.00274 -3.13709 3.11708 -0.01728 0.00353 3.13749 -3.12814 0.00583 -0.00650 -3.14051 3.12787 -0.00614 -3.09733 0.02716 0.00713 3.13162 -0.01591 3.13107 3.11727 -0.01893 0.01467 -3.14003 -3.10937 0.01911 -0.01034 -3.13872 3.12585 -0.00253 3.04071 -1.16002 0.95640 1.03765 3.12011 -1.04666 -1.13333 0.94912 3.06554 0.00008 -0.00008 -0.00001 -0.00005 0.00000 0.00000 -0.00002 -0.00003 -0.00002 0.00000 -0.00006 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00003 0.00000 0.00004 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00000 0.00004 -0.00001 0.00002 -0.00001 -0.00003 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00010 0.00006 -0.00014 0.00007 -0.00006 0.00002 0.00006 -0.00006 0.00003 0.00003 -0.00018 0.00003 -0.00005 0.00008 -0.00003 0.00000 -0.00007 -0.00010 -0.00001 -0.00003 -0.00002 -0.00003 -0.00004 0.00000 -0.00007 -0.00001 -0.00003 0.00000 -0.00003 -0.00002 -0.00004 -0.00002 -0.00004 -0.00002 -0.00001 0.00004 0.00003 -0.00002 -0.00002 -0.00002 -0.00006 -0.00007 0.00001 -0.00002 0.00005 -0.00003 0.00001 0.00003 -0.00004 -0.00003 0.00010 -0.00007 0.00003 -0.00008 0.00006 -0.00001 -0.00004 0.00004 -0.00014 0.00009 0.00004 -0.00001 -0.00015 -0.00006 0.00007 0.00014 0.00001 0.00002 0.00005 -0.00007 -0.00001 -0.00001 0.00002 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0.00014 0.00010 0.00003 0.00004 -0.00001 0.00015 0.00016 0.00011 -0.00009 -0.00007 -0.00012 0.00007 -0.00003 0.00004 0.00003 0.00001 -0.00002 0.00003 -0.00004 0.00002 0.00003 -0.00010 0.00003 0.00002 -0.00001 0.00000 0.00000 -0.00003 -0.00003 0.00003 0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00003 0.00004 0.00001 0.00005 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00001 0.00002 0.00002 0.00013 -0.00002 0.00002 -0.00005 0.00003 -0.00004 0.00001 0.00003 0.00001 0.00004 -0.00005 0.00001 -0.00005 0.00003 0.00001 -0.00004 0.00004 -0.00008 0.00008 -0.00001 0.00004 0.00001 -0.00006 0.00001 0.00006 -0.00004 0.00002 0.00001 -0.00003 0.00000 0.00001 -0.00001 -0.00002 0.00008 -0.00007 0.00001 -0.00004 0.00003 -0.00002 -0.00001 0.00003 -0.00008 0.00001 0.00007 -0.00003 0.00008 -0.00004 -0.00006 0.00005 0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00010 0.00013 0.00005 -0.00002 -0.00008 0.00003 0.00006 -0.00006 -0.00002 0.00000 0.00002 0.00000 -0.00031 -0.00021 -0.00021 -0.00021 -0.00008 0.00004 -0.00025 0.00013 0.00013 0.00014 -0.00004 0.00027 0.00009 -0.00017 0.00014 -0.00030 0.00001 0.00245 0.00248 0.00239 0.00258 0.00261 0.00252 0.00001 -0.00018 0.00018 -0.00001 0.00100 0.00111 0.00083 0.00094 -0.00015 -0.00015 0.00002 0.00002 0.00012 0.00013 -0.00007 -0.00006 0.00053 0.00065 0.00025 0.00037 0.00004 0.00003 0.00004 0.00003 0.00031 0.00008 0.00020 -0.00004 -0.00016 -0.00006 -0.00004 0.00005 0.00005 -0.00001 0.00005 -0.00001 -0.00006 -0.00006 -0.00005 -0.00005 0.00001 0.00001 0.00007 0.00007 -0.00019 -0.00016 0.00004 0.00006 0.00012 0.00006 0.00002 -0.00004 0.00004 -0.00005 0.00001 -0.00008 -0.00012 -0.00002 -0.00006 0.00003 0.00005 0.00005 0.00000 -0.00004 -0.00004 -0.00009 -0.00001 -0.00001 -0.00006 -0.00002 0.00003 -0.00010 0.00010 -0.00005 0.00000 0.00009 -0.00010 0.00005 0.00006 -0.00028 0.00006 -0.00003 0.00007 -0.00003 0.00000 -0.00010 -0.00012 0.00002 -0.00001 0.00000 -0.00003 -0.00003 0.00000 -0.00006 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00003 -0.00004 -0.00001 0.00000 0.00002 0.00001 -0.00004 -0.00002 0.00000 -0.00004 0.00006 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00005 -0.00001 -0.00002 0.00013 -0.00012 0.00004 -0.00014 0.00009 0.00000 -0.00008 0.00008 -0.00022 0.00018 0.00003 0.00002 -0.00014 -0.00012 0.00008 0.00021 -0.00003 0.00004 0.00006 -0.00009 -0.00001 0.00000 0.00001 -0.00024 0.00032 -0.00008 0.00005 -0.00014 0.00009 -0.00004 -0.00004 0.00009 -0.00006 0.00001 0.00005 -0.00005 0.00010 -0.00005 -0.00009 0.00006 0.00003 0.00003 0.00001 -0.00004 0.00004 0.00001 -0.00004 -0.00026 0.00006 0.00003 0.00009 -0.00005 0.00013 0.00008 -0.00014 -0.00003 0.00004 0.00004 0.00001 -0.00045 -0.00042 0.00100 0.00101 0.00121 0.00010 0.00001 0.00006 -0.00002 0.00020 0.00022 0.00000 0.00002 -0.00023 -0.00012 -0.00004 0.00007 0.00450 0.00452 0.00431 0.00430 0.00432 0.00410 -0.00006 -0.00023 -0.00007 -0.00024 0.00211 0.00214 0.00213 0.00216 -0.00007 0.00000 0.00007 0.00015 0.00006 0.00008 -0.00010 -0.00008 0.00022 0.00049 0.00012 0.00040 -0.00001 -0.00001 -0.00008 -0.00008 0.00054 0.00040 0.00028 0.00014 -0.00036 -0.00032 -0.00010 -0.00006 -0.00002 -0.00009 -0.00004 -0.00011 -0.00004 -0.00003 -0.00004 -0.00003 0.00009 0.00008 0.00016 0.00015 -0.00023 -0.00019 -0.00009 -0.00005 0.00001 -0.00003 -0.00003 -0.00007 -0.00001 -0.00006 -0.00005 -0.00010 0.00004 0.00010 0.00008 0.00014 0.00007 0.00009 -0.00001 0.00011 0.00012 0.00002 -0.00010 -0.00008 -0.00018 2.67388 2.63813 2.83628 2.37032 2.55148 2.61337 2.66378 2.74602 2.86458 2.72868 2.84751 2.73422 2.70992 2.83262 2.70523 2.66847 2.68544 2.08351 2.08835 2.07812 2.63984 2.06695 2.63702 2.06770 2.70477 2.07027 2.06988 2.65372 2.66533 2.06810 2.66856 2.06710 2.67468 2.06885 2.06913 2.89207 2.08213 2.08604 2.08975 2.08414 2.08513 2.03459 2.07838 2.04485 2.13536 2.10295 2.10761 2.12515 2.05014 2.04292 2.17123 2.06842 2.15481 1.99131 2.13602 2.13388 2.05652 2.09271 2.16581 2.08600 2.02947 1.93756 1.93101 1.93887 1.86796 1.89078 1.89551 2.10208 2.08753 2.09337 2.09955 2.04966 2.13393 2.14667 1.95333 2.18248 2.10908 2.08894 2.08514 2.09440 2.09948 2.08927 2.07677 2.04514 2.16070 2.12102 2.05516 2.10697 2.06739 2.08635 2.12931 2.09616 2.09102 2.09599 2.09105 2.08909 2.10296 1.92733 1.80543 1.89489 1.95633 1.94711 1.92695 1.91285 1.93713 1.93519 1.88653 1.88907 1.90178 -0.00983 -3.11279 1.53448 -2.65243 -0.60535 0.06824 -3.12136 0.00573 3.13335 0.00808 -3.10727 -3.12627 0.04156 -0.07513 3.11835 3.05937 -0.03034 2.65589 -1.55599 0.55073 -0.47823 1.59308 -2.58339 0.05781 -3.12205 -3.10892 -0.00559 -1.06552 2.11566 2.10148 -1.00053 -0.06729 3.08855 3.11023 -0.01711 -3.08846 0.07485 0.01435 -3.10552 2.21642 -0.85646 -0.97259 2.23771 -3.11962 0.01252 0.00835 3.14048 -0.00255 -3.10653 3.07236 -0.03162 3.11374 -0.01965 0.03560 -3.09778 -0.00276 -3.13718 3.11704 -0.01738 0.00349 3.13746 -3.12818 0.00580 -0.00641 -3.14043 3.12803 -0.00599 -3.09756 0.02696 0.00705 3.13157 -0.01590 3.13104 3.11724 -0.01900 0.01467 -3.14009 -3.10942 0.01901 -0.01030 -3.13862 3.12593 -0.00239 3.04079 -1.15993 0.95639 1.03776 3.12023 -1.04664 -1.13343 0.94904 3.06535 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000014 0.009752 0.001942 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.212444e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 2 3 4 4 5 5 5 6 6 7 7 8 9 10 10 11 11 11 12 12 13 13 15 15 16 17 18 18 19 19 20 20 21 22 22 22 23 23 23 17 14 22 14 8 9 6 8 11 7 14 9 12 10 13 17 18 24 25 26 15 27 16 28 16 29 30 19 20 31 21 32 21 33 34 23 35 36 37 38 39 1.415 1.396 1.501 1.2543 1.3502 1.3829 1.4096 1.4532 1.5158 1.4439 1.507 1.4469 1.434 1.4989 1.4316 1.4121 1.4211 1.1026 1.1051 1.0997 1.3969 1.0938 1.3955 1.0942 1.4313 1.0955 1.0953 1.4043 1.4104 1.0944 1.4121 1.0939 1.4154 1.0948 1.0949 1.5304 1.1018 1.1039 1.1059 1.1029 1.1034 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 8 6 6 8 5 5 7 6 6 9 4 4 5 4 4 7 8 8 17 5 5 5 24 24 25 7 7 15 9 9 16 2 2 3 12 12 16 13 13 15 1 1 10 10 10 20 17 17 21 18 18 21 19 19 20 2 2 2 23 23 35 22 22 22 37 37 38 2 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 22 9 8 11 11 7 14 14 9 12 12 5 10 10 7 13 13 17 18 18 24 25 26 25 26 26 15 27 27 16 28 28 3 6 6 16 29 29 15 30 30 10 19 19 20 31 31 21 32 32 21 33 33 20 34 34 23 35 36 35 36 36 37 38 39 38 39 39 116.5697 119.0826 117.1611 122.3474 120.4901 120.7591 121.7596 117.4651 117.0519 124.3949 118.5185 123.4593 114.1017 122.3798 122.2622 117.8344 119.8987 124.1045 119.5092 116.2785 111.0126 110.6467 111.0958 107.0218 108.322 108.6064 120.4381 119.6037 119.9466 120.2959 117.4371 122.2646 123.009 111.8988 125.0516 120.8386 119.6953 119.4648 120.0029 120.2941 119.7015 118.9933 117.1774 123.7959 121.5283 117.7462 120.7238 118.4579 119.5358 121.9987 120.0992 119.8061 120.094 119.8065 119.6957 120.4935 110.4427 103.4402 108.5677 112.0842 111.5642 110.3983 109.594 110.9975 110.8798 108.0877 108.2333 108.9632 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 22 14 14 14 9 9 8 8 8 8 11 11 6 6 11 11 6 6 6 8 8 8 5 5 14 14 5 5 7 7 6 6 12 12 6 6 9 9 4 4 5 5 4 4 7 7 8 8 18 18 8 8 17 17 7 7 27 27 9 9 28 28 12 12 29 29 1 1 10 10 10 10 31 31 17 17 32 32 18 18 33 33 2 2 2 35 35 35 36 36 2 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 14 14 22 22 22 8 8 9 9 6 6 6 6 8 8 8 8 11 11 11 11 11 11 7 7 7 7 14 14 14 14 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 3 6 23 35 36 5 10 7 13 7 14 7 14 4 10 4 10 24 25 26 24 25 26 9 12 9 12 2 3 2 3 4 13 4 13 15 27 15 27 17 18 17 18 16 28 16 28 1 19 1 19 20 31 20 31 16 29 16 29 15 30 15 30 13 30 13 30 21 32 21 32 21 33 21 33 20 34 20 34 19 34 19 34 37 38 39 37 38 39 37 38 -0.5379 -178.3255 87.862 -152.0313 -34.7532 3.9036 -178.8409 0.325 179.5289 0.4517 -178.0461 -179.1222 2.38 -4.2913 178.6754 175.2909 -1.7424 151.9134 -89.411 31.3077 -27.6466 91.029 -148.2523 3.3158 -178.8673 -178.1238 -0.3069 -61.1708 121.0955 120.2841 -57.4496 -3.8513 176.9608 178.1988 -0.9891 -176.9595 4.2838 0.8277 -177.9289 126.9789 -49.0998 -55.7324 128.1889 -178.7403 0.7176 0.4831 179.941 -0.1773 -178.0138 176.0169 -1.8195 178.4248 -1.1074 2.0455 -177.4867 -0.1569 -179.7422 178.5954 -0.9898 0.202 179.765 -179.229 0.334 -0.3725 -179.9381 179.2136 -0.3519 -177.4642 1.5559 0.4086 179.4286 -0.9117 179.3971 178.6067 -1.0846 0.8408 -179.9104 -178.1539 1.0949 -0.5925 -179.8352 179.0978 -0.1448 174.2201 -66.4642 54.7975 59.4532 178.7689 -59.9694 -64.9352 54.3805 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 293.2072031999998 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-38.8257 -9.3637 -0.5456 -6.1712 -6134.7232 -2645.4089 -730.8187 -126.1753 -9.1954 25.3414 -71.0894 112.8286 -136.0099 -1507.7062 -1272.4467 -633.3164 -74.9554 -20.1733 -21.0911 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 293.2072031999998 AuxInfo=1/0/N:23,11,22,20,15,21,16,18,12,19,13,5,10,7,17,9,6,8,14,1,4,3,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,22.1/rA:39FOO1N2C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s4s5;s4s7;s8;s5;s7;s9;s2s3s6;s12;s13s15;s1s10;s10;s17;s18;s19s20;s2;s22;s11;s11;s11;s12;s13;s15;s16;s18;s19;s20;s21;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.776611 0.000000 5.789480 2.330198 0.000000 3.984261 5.053638 5.164751 0.000000 3.156374 3.047566 3.546592 2.469492 0.000000 4.322658 2.406069 2.452605 2.845327 1.409561 0.000000 5.114869 3.499780 3.106635 2.478309 2.480645 1.443924 0.000000 2.938388 4.402971 4.775901 1.350211 1.453182 2.443095 2.811895 0.000000 4.940110 4.690343 4.491254 1.382932 2.824822 2.465476 1.446852 2.356014 0.000000 2.435791 5.514210 6.067870 2.392224 2.586787 3.841316 4.308107 1.498917 3.685096 0.000000 2.948165 3.060694 3.969531 3.835299 1.515844 2.563417 3.887586 2.577765 4.338444 3.025540 0.000000 6.427862 3.942011 3.106134 3.759814 3.818840 2.545742 1.434045 4.242553 2.476107 5.735608 5.108673 0.000000 6.149349 5.883998 5.511194 2.410526 4.255937 3.783834 2.491519 3.648800 1.431562 4.796777 5.768446 2.845259 0.000000 5.202957 1.396022 1.254265 4.351726 2.548338 1.506985 2.522513 3.852233 3.836083 5.132377 3.014298 2.953057 5.012596 0.000000 7.359713 5.282426 4.436472 4.215302 4.936031 3.805588 2.457170 5.039913 2.833380 6.468944 6.331483 1.396942 2.448186 4.348983 0.000000 7.245531 6.127671 5.491698 3.691736 5.118558 4.298080 2.857184 4.806549 2.451988 6.078115 6.615838 2.459702 1.395468 5.216804 1.431336 0.000000 1.414967 6.109267 6.493292 3.563299 3.267335 4.590714 5.248234 2.571834 4.781104 1.412090 3.216363 6.656687 5.916556 5.693808 7.475479 7.161626 0.000000 3.706634 6.431026 7.226283 2.935407 3.711577 4.864710 5.136597 2.522856 4.272394 1.421123 4.154106 6.516923 5.132480 6.200794 7.075587 6.481889 2.406347 0.000000 2.406107 7.361693 7.856347 4.747725 4.619348 5.972184 6.617066 3.873047 6.046502 2.484371 4.378483 8.031813 7.083094 7.045749 8.799774 8.385716 1.404302 2.824696 0.000000 4.198631 7.630957 8.480178 4.282336 4.941516 6.184661 6.525041 3.830770 5.643071 2.470864 5.109256 7.913877 6.430229 7.464925 8.457520 7.803727 2.784927 1.410428 2.446329 0.000000 3.696698 8.041192 8.757931 5.034736 5.312399 6.654709 7.164563 4.361474 6.407649 2.863480 5.202142 8.585893 7.303517 7.832575 9.235944 8.668538 2.419938 2.448465 1.412134 1.415404 0.000000 6.959394 1.500950 2.765997 6.533262 4.481298 3.797850 4.790212 5.876031 6.083686 6.941999 4.254940 4.927802 7.200014 2.464991 6.234814 7.264955 7.420458 7.878774 8.631537 9.031513 9.369414 0.000000 8.213448 2.489897 3.362809 7.158875 5.462124 4.517240 5.137797 6.744700 6.470383 7.945390 5.529230 4.888585 7.364305 3.249132 6.012425 7.171903 8.594993 8.775761 9.850543 10.008927 10.497736 1.530406 0.000000 2.896260 3.900243 5.050082 4.033322 2.170753 3.427037 4.619204 2.712709 4.804084 2.632951 1.102612 5.925943 6.195012 4.031437 7.062680 7.183079 2.763588 3.546658 3.704882 4.317411 4.382320 5.076329 6.332469 0.000000 2.441901 3.648291 4.044542 4.356077 2.168029 3.088060 4.386712 3.109432 4.863804 3.408114 1.105096 5.551142 6.277461 3.376389 6.787069 7.104161 3.168817 4.691926 4.281855 5.514904 5.345513 4.651854 6.021403 1.774932 0.000000 4.001994 2.286908 3.665193 4.580177 2.169587 2.736734 4.150205 3.438457 4.859052 4.019966 1.099701 5.183281 6.267651 2.676813 6.488107 6.957621 4.286908 5.020681 5.384173 5.986474 6.141886 3.317858 4.652295 1.785340 1.790554 0.000000 6.856890 3.559015 2.451028 4.658937 4.199655 2.801516 2.191485 4.919451 3.469901 6.413016 5.271788 1.093798 3.938770 2.607435 2.161792 3.449948 7.231485 7.290222 8.628588 8.678347 9.275263 4.261950 4.088464 6.193389 5.649931 5.155233 0.000000 6.346755 6.784872 6.516867 2.593738 4.845848 4.629972 3.465792 3.941418 2.165666 4.809931 6.319692 3.938889 1.094181 5.961369 3.456976 2.185124 5.937630 4.907275 6.956845 6.084385 7.018645 8.155380 8.371648 6.594545 6.823813 6.926391 5.032385 0.000000 8.365626 5.884276 4.886491 5.310457 5.921173 4.700489 3.449059 6.115835 3.928833 7.556348 7.259578 2.160543 3.434196 4.993145 1.095541 2.188968 8.541970 8.166050 9.876611 9.549247 10.330400 6.638153 6.198609 8.039957 7.688055 7.325720 2.485732 4.360180 0.000000 8.188526 7.178159 6.501462 4.573958 6.185737 5.393313 3.952405 5.775126 3.448211 6.961823 7.690167 3.444295 2.165451 6.284231 2.191373 1.095338 8.055073 7.247064 9.221420 8.513823 9.426028 8.273282 8.076247 8.222947 8.174537 8.044635 4.343944 2.532195 2.512948 0.000000 4.586373 6.378572 7.259649 2.717563 3.884200 4.818318 4.876638 2.690079 3.909564 2.159958 4.563141 6.166424 4.601850 6.191257 6.595184 5.922180 3.394662 1.094394 3.918772 2.182709 3.444858 7.847644 8.577241 4.060300 5.264871 5.299469 6.999646 4.326381 7.663550 6.625872 0.000000 2.608135 7.946839 8.317783 5.653120 5.320748 6.652517 7.375671 4.735341 6.897447 3.458879 4.901796 8.764450 7.954038 7.607285 9.578794 9.222169 2.164060 3.917836 1.093876 3.451271 2.197217 9.124975 10.424887 4.287644 4.580413 5.879704 9.296955 7.856410 10.636521 10.067255 5.011571 0.000000 5.293200 8.406534 9.370023 4.973275 5.834067 7.013877 7.255836 4.695673 6.287433 3.456724 6.045469 8.600448 6.925775 8.311820 9.043713 8.293234 3.879678 2.173233 3.439292 1.094792 2.180805 9.808896 10.710889 5.218025 6.532742 6.852366 9.407674 6.467988 10.121336 8.919209 2.513819 4.362789 0.000000 4.576629 9.058743 9.811380 6.099241 6.385658 7.739569 8.258335 5.456364 7.477600 3.958407 6.182080 9.678196 8.324849 8.890885 10.308917 9.701358 3.414888 3.443149 2.173698 2.185198 1.094936 10.354500 11.510645 5.310833 6.274166 7.089965 10.369833 7.976405 11.403820 10.424398 4.354972 2.534377 2.519973 0.000000 7.147073 2.058060 3.748178 7.014065 4.841097 4.434869 5.550587 6.220989 6.735147 7.111742 4.320666 5.849065 7.916299 3.277542 7.155740 8.097353 7.530873 7.972501 8.634449 9.023974 9.322876 1.101812 2.196375 4.967090 4.760747 3.256864 5.272861 8.810400 7.613370 9.117806 7.980839 9.102138 9.767203 10.251456 0.000000 6.875142 2.127593 2.433523 6.860424 4.729222 4.037857 5.059980 6.165165 6.404225 7.221220 4.431768 5.153279 7.536450 2.577199 6.487707 7.573406 7.535458 8.296368 8.755633 9.426039 9.631805 1.103903 2.191487 5.356780 4.566786 3.587810 4.399596 8.513034 6.853260 8.587616 8.371669 9.141922 10.280273 10.611003 1.811203 0.000000 9.093192 3.444131 4.175987 8.248407 6.468463 5.566538 6.216270 7.789942 7.565881 8.950117 6.395683 5.905967 8.447542 4.225776 6.992226 8.201765 9.532036 9.795284 10.759311 10.994899 11.436908 2.167990 1.105860 7.182188 6.813618 5.452464 5.034873 9.464206 7.083352 9.077457 9.623192 11.283193 11.700568 12.428674 2.531430 2.560342 0.000000 8.266668 2.807731 2.915905 6.962034 5.489503 4.339484 4.717109 6.708515 6.104507 8.025931 5.797822 4.207720 6.870660 3.086798 5.253734 6.516606 8.707308 8.903221 10.028163 10.200155 10.710823 2.183597 1.102880 6.694900 6.226773 5.065566 3.284131 7.924380 5.321805 7.375263 8.675285 10.611952 10.923405 11.758353 3.111177 2.513559 1.787903 0.000000 8.453870 2.713202 4.036130 7.039156 5.530201 4.645603 5.160589 6.696532 6.369528 7.871511 5.677910 4.952570 7.198510 3.639141 5.972572 7.029820 8.657025 8.542786 9.879996 9.775718 10.387255 2.182524 1.103424 6.353584 6.342165 4.810525 4.308289 8.156594 6.186302 7.896758 8.232781 10.541009 10.386170 11.391011 2.552958 3.107046 1.789989 1.795775 0.000000 0.3747681 0.1723584 0.1310183 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= 254 254 254 254 254 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 14535 NPrTT= 75222 LenC2= 12488 LenP2D= 39572. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 5.27D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 253 253 254 254 254 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1036.97813660322 -1036.98515581519 -0.007019211966 -1037.19914569191 -0.213989876727 -1036.55194561242 0.647200079493 -1037.29376296198 -0.741817349557 -1037.34356736240 -0.049804400423 -1037.34827691442 -0.004709552022 -1037.34841757131 -0.000140656884 -1037.34846860449 -0.000051033186 -1037.34847529004 -0.000006685549 -1037.34839020796 0.000085082082 -1037.34839786935 -0.000007661396 -1037.34839313717 0.000004732181 -1037.34839860972 -0.000005472552 -1037.34839879573 -0.000000186008 -1037.34839879773 -0.000000001995 -1037.34839879788 -0.000000000150 -1037.34839879796 -0.000000000078 -1037.34839879793 0.000000000025 -1037.34839880 19 1.033406510713e+03 -6.092606272842e+03 2.186279599115e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 227704 IEndB= 227704 NGot= 402653184 MDV= 402511027 LenX= 402511027 LenY= 402441942 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 2.21054146e-01 9.72030799e-01 -9.20090567e-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 9 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.029186883 -0.005580103 0.052467101 -0.012769451 -0.000923973 -0.015982524 0.041732673 -0.009019751 0.056009988 0.003901334 -0.017356074 -0.004823310 -0.016183596 -0.005799438 -0.004162181 0.013892323 -0.009962347 0.001185266 0.005022205 0.003164001 0.004199882 0.008891046 0.010922899 0.005596220 -0.013780134 -0.007650688 -0.003760926 0.000427756 -0.000283322 -0.000007876 -0.003783678 0.018721476 0.001590569 0.000588130 0.017193514 0.003891724 -0.017799370 0.007707485 -0.000175537 -0.035538195 0.004955660 -0.039701112 0.006367526 -0.014463445 -0.003353835 0.015818919 -0.008950780 -0.000600879 -0.022223463 0.006441818 -0.040171187 0.002404342 -0.001603356 -0.005478615 -0.003100031 0.000166381 0.003377374 -0.005706403 0.000633703 -0.011130038 -0.010712487 0.002732215 -0.000612089 -0.003483320 0.010812178 -0.002112132 0.009820598 -0.004626327 -0.000216098 -0.002326672 -0.002266353 -0.000193578 -0.001154203 0.000358433 0.003508060 0.000368325 -0.002131286 0.000988612 0.002032072 0.000203524 0.000408350 -0.002090109 0.000204057 -0.000123875 0.003819428 -0.000279192 0.000383714 0.000096201 -0.003960412 -0.000876292 0.001871786 -0.000433349 -0.001352013 0.000502162 -0.000153168 0.004128120 -0.001995805 0.000414291 -0.003481289 -0.003343750 0.000859141 0.000066813 0.006407186 0.002891340 0.002884046 0.002288194 0.001955661 -0.000403098 0.002844816 0.005244393 -0.000076150 0.000062250 -0.000459413 0.002562796 -0.002355490 0.000320606 -0.004454004 0.056009988 0.012407686 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1037.36506533942 -1037.36507609842 -0.000010758994 -1037.36507601685 0.000000081562 -1037.36507613226 -0.000000115410 -1037.36507614002 -0.000000007761 -1037.36507614406 -0.000000004040 -1037.36507614428 -0.000000000218 -1037.36507614431 -0.000000000030 -1037.36507614433 -0.000000000017 -1037.36507614 9 1.032289631236e+03 -6.046674466973e+03 2.164098219748e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 227704 IEndB= 227704 NGot= 402653184 MDV= 402511027 LenX= 402511027 LenY= 402441942 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.275823 -18.813949 -18.770920 -14.002681 -10.040556 -9.993965 -9.963810 -9.957240 -9.945717 -9.941457 -9.939093 -9.933081 -9.931405 -9.922725 -9.921501 -9.918352 -9.915590 -9.915324 -9.914713 -9.912696 -9.909759 -9.900701 -9.890042 -1.103704 -1.015574 -0.938214 -0.876222 -0.796090 -0.778171 -0.760985 -0.718425 -0.706358 -0.691705 -0.684962 -0.673797 -0.640281 -0.615306 -0.593620 -0.568973 -0.562407 -0.553411 -0.545960 -0.510289 -0.491879 -0.482707 -0.471731 -0.458720 -0.437555 -0.436244 -0.431124 -0.416801 -0.414549 -0.407250 -0.399898 -0.396013 -0.392608 -0.386198 -0.384451 -0.382407 -0.366258 -0.359262 -0.358804 -0.348167 -0.346739 -0.344104 -0.333902 -0.328667 -0.321478 -0.319574 -0.316334 -0.305219 -0.303396 -0.300061 -0.277082 -0.263190 -0.247622 -0.237881 -0.230551 -0.221985 -0.211608 -0.207519 -0.098506 -0.066009 -0.057568 -0.045019 -0.036514 -0.017080 0.030333 0.042558 0.052297 0.081687 0.086017 0.089647 0.103285 0.111590 0.119063 0.120536 0.127334 0.129864 0.132429 0.133545 0.137413 0.141715 0.149348 0.155661 0.160131 0.165558 0.171229 0.179143 0.186863 0.190758 0.195704 0.199472 0.205037 0.214003 0.217189 0.224440 0.228704 0.232682 0.236343 0.241235 0.249650 0.252823 0.260168 0.263396 0.274596 0.277677 0.280766 0.285674 0.288151 0.292176 0.295790 0.312077 0.313242 0.317054 0.318639 0.329506 0.334273 0.338218 0.341256 0.346467 0.353232 0.357801 0.360805 0.365621 0.369372 0.376992 0.379447 0.384250 0.394021 0.395649 0.401437 0.406834 0.412035 0.415791 0.425259 0.426747 0.428255 0.437473 0.444197 0.453744 0.462080 0.470349 0.478003 0.486710 0.497825 0.507346 0.509447 0.527280 0.538991 0.543068 0.555813 0.562937 0.563253 0.579471 0.591687 0.596818 0.610451 0.616592 0.624144 0.634997 0.653008 0.666271 0.680756 0.690925 0.706277 0.724636 0.730562 0.758713 0.781987 0.800479 0.802203 0.834419 0.835958 0.856230 0.869782 0.871017 0.884017 0.905145 0.913476 0.915225 0.929917 0.945844 0.962605 0.966837 0.975787 0.978279 0.992409 0.998380 1.001021 1.026021 1.040543 1.057914 1.069337 1.074813 1.085058 1.106565 1.110328 1.140683 1.145584 1.167225 1.179875 1.191292 1.196274 1.206204 1.224037 1.256987 1.275410 1.277014 1.289350 1.306472 1.339609 1.348387 1.452746 1.475427 1.510093 1.690082 1.716836 1.967169 22.254238 22.400944 22.475472 22.485531 22.519203 22.546758 22.563186 22.574136 22.603939 22.607732 22.626249 22.643355 22.650856 22.681680 22.685916 22.696423 22.764493 22.766225 22.808146 31.567168 41.496751 41.545128 53.003869 37.167542 29.115750 29.116703 22.044842 15.954992 15.956176 15.959685 15.953714 15.952954 15.952466 15.954407 15.952608 15.952568 15.955949 15.954425 15.954472 15.955780 15.955386 15.955680 15.953973 15.953994 15.956814 15.954665 3.669994 2.483977 2.815093 1.804607 1.558950 1.597528 1.611263 1.600717 1.554352 1.593357 1.769956 1.726408 1.591847 1.625530 1.594723 1.543354 1.557418 1.526543 1.755647 1.585114 1.583400 1.339026 1.801736 1.450770 1.587925 1.599957 1.339534 1.418726 1.899353 1.447567 1.509864 1.509731 1.867365 1.257854 1.407249 1.305007 1.386056 1.322502 1.293061 1.412041 1.464217 1.653744 1.589595 1.365665 1.582521 1.550355 1.660369 1.668967 1.549016 1.906159 1.338673 2.295287 1.234724 2.291171 1.460290 1.365609 1.502953 1.774854 1.716608 1.598063 1.938037 1.530636 1.583719 1.761394 1.839344 2.484331 2.167080 1.166712 1.259939 1.834970 1.286788 1.325070 1.489671 1.671439 1.431431 1.188826 1.192740 1.168498 1.283642 1.351922 1.056389 1.268680 1.356815 1.267782 1.253912 1.254544 1.345318 1.435272 1.886238 1.361511 1.497229 1.358270 1.387420 1.480909 1.212664 1.443468 1.329235 1.679715 1.435768 1.460902 1.497585 1.493533 1.331678 1.670624 1.601176 1.612893 1.663449 1.421688 1.656218 1.703356 1.655879 1.684209 1.638632 1.962502 1.744754 1.840753 1.536028 1.830883 1.674175 1.579299 1.953985 1.871865 1.771407 1.794386 1.733997 1.859629 1.885953 1.920616 1.791713 1.972157 1.983839 2.083348 2.079580 2.008332 1.929875 2.205344 2.120621 2.216430 2.162785 1.884766 2.215540 2.151908 2.008321 2.013936 1.900799 1.896368 1.846454 2.464709 2.585335 2.253638 2.222126 2.319807 2.245365 2.147883 2.807584 2.223736 2.535521 2.235173 3.111148 2.111592 2.275507 2.869386 2.380456 2.410541 2.271732 2.479523 2.407904 2.491566 2.634082 2.597877 2.476611 2.597426 2.753506 2.827404 2.825679 2.914984 2.793748 2.910459 2.871993 3.030310 2.679488 2.956056 2.836917 2.779583 2.951171 2.846614 2.944964 3.068534 2.789094 2.991522 3.032172 2.603147 2.566549 2.682592 2.699586 2.934017 2.727610 2.814662 2.900508 2.861053 2.732951 2.857623 2.878383 3.009622 2.947282 3.088738 2.819826 3.082842 2.933292 2.773484 2.882770 2.974721 4.078764 5.048934 5.328166 6.457344 57.411444 57.406331 57.405969 57.411679 57.407923 57.402844 57.405399 57.397287 57.412284 57.383856 57.405278 57.395538 57.396053 57.400068 57.400688 57.394606 57.383291 57.386599 57.390463 80.067943 105.849152 105.841114 135.433037 1.032289631236D+03 PT5951.500S 2018-02-28T17:57:51.000+01:00 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 F O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.159233 -0.250340 -0.191705 0.023778 0.228754 0.204523 0.249651 -0.161969 -0.118636 0.154957 -0.858759 -0.356469 -0.325700 0.059720 -0.262415 -0.225938 0.202581 -0.341004 -0.398126 -0.243876 -0.192321 -0.252523 -0.684955 0.246509 0.257773 0.267575 0.248077 0.268723 0.232726 0.236496 0.255484 0.256535 0.233478 0.234653 0.219975 0.229553 0.226651 0.252201 0.233598 0.00000 -9.99396 -9.96381 -9.95724 -9.94572 -9.94146 -9.93909 -9.93308 -9.93141 -9.92273 -9.92150 -9.91835 -9.91559 -9.91532 -9.91471 -9.91270 -9.90976 -9.90070 -9.89004 -1.10370 -1.01557 -0.93821 -0.87622 -0.79609 -0.77817 -0.76099 -0.71842 -0.70636 -0.69170 -0.68496 -0.67380 -0.64028 -0.61531 -0.59362 -0.56897 -0.56241 -0.55341 -0.54596 -0.51029 -0.49188 -0.48271 -0.47173 -0.45872 -0.43756 -0.43624 -0.43112 -0.41680 -0.41455 -0.40725 -0.39990 -0.39601 -0.39261 -0.38620 -0.38445 -0.38241 -0.36626 -0.35926 -0.35880 -0.34817 -0.34674 -0.34410 -0.33390 -0.32867 -0.32148 -0.31957 -0.31633 -0.30522 -0.30340 -0.30006 -0.27708 -0.26319 -0.24762 -0.23788 -0.23055 -0.22199 -0.21161 -0.20752 -0.09851 -0.06601 -0.05757 -0.04502 -0.03651 -0.01708 0.03033 0.04256 0.05230 0.08169 0.08602 0.08965 0.10328 0.11159 0.11906 0.12054 0.12733 0.12986 0.13243 0.13354 0.13741 0.14172 0.14935 0.15566 0.16013 0.16556 0.17123 0.17914 0.18686 0.19076 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51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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0.50868 0.24717 0.50817 0.25970 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 F O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.200158 -0.259239 -0.230039 -0.025258 0.209525 0.189501 0.259173 -0.083446 -0.113899 0.173135 -0.836364 -0.355842 -0.319787 0.077899 -0.255974 -0.232161 0.182882 -0.336936 -0.370876 -0.243712 -0.201716 -0.254629 -0.660524 0.234919 0.264168 0.265210 0.253685 0.265470 0.229769 0.233451 0.260269 0.255331 0.231793 0.235183 0.224510 0.238059 0.220357 0.244148 0.232124 0.00000 1.38907488e-01 8.06366662e-01 -1.00834871e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3531 2.0496 -2.5630 3.3006 -107.8905 -117.5909 -138.3036 0.4682 -3.0197 2.8956 13.3712 3.6708 -17.0420 0.4682 -3.0197 2.8956 -72.3901 -44.1563 19.5257 60.4922 22.9023 -23.2654 -35.6318 -19.3434 0.7106 -10.1999 -6247.3479 -2729.0968 -735.4147 -105.7251 6.1194 7.3817 -155.8721 81.3709 -237.2658 -1516.0808 -1330.5265 -642.8685 -51.1501 -26.2300 -12.0404 0 -1037.3650761 3.932E-9 2.391E-5 9.9411417,2.7291387,-12.6702804,0.3480886,-2.2450968,2.1528057 C01 [X(C19H16F1N1O2)] 0.1389075 0.8063667 -1.0083487 @ 0.000050756 0.000020059 0.000059550 -0.000005323 -0.000039502 0.000056240 -0.000021989 0.000014603 -0.000039715 -0.000003734 -0.000004795 -0.000004326 -0.000023737 -0.000018812 -0.000013873 0.000039501 0.000050506 0.000040082 -0.000013812 0.000013234 0.000000305 0.000021611 0.000022323 0.000015476 0.000011898 -0.000004150 -0.000008827 0.000016985 -0.000015966 -0.000008842 0.000000583 -0.000025972 -0.000006817 0.000004045 -0.000015845 -0.000005177 -0.000012262 0.000001625 -0.000004792 -0.000014858 0.000006622 -0.000029365 0.000007047 0.000003344 0.000000293 -0.000005140 0.000008632 -0.000004101 -0.000086006 -0.000030369 -0.000108971 0.000046199 0.000003905 0.000013565 0.000038069 0.000023613 0.000092074 -0.000032565 0.000012717 0.000029687 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AuxInfo=1/0/N:23,11,22,20,15,21,16,18,12,19,13,5,10,7,17,9,6,8,14,1,4,3,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,22.1/rA:39FOO1N2C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s4s5;s4s7;s8;s5;s7;s9;s2s3s6;s12;s13s15;s1s10;s10;s17;s18;s19s20;s2;s22;s11;s11;s11;s12;s13;s15;s16;s18;s19;s20;s21;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000269174 EM64L-G09RevD.01 28-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C19H16FNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 293.2072031999998 0 1 AuxInfo=1/0/N:23,11,22,20,15,21,16,18,12,19,13,5,10,7,17,9,6,8,14,1,4,3,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,22.1/rA:39FOO1N2C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s4s5;s4s7;s8;s5;s7;s9;s2s3s6;s12;s13s15;s1s10;s10;s17;s18;s19s20;s2;s22;s11;s11;s11;s12;s13;s15;s16;s18;s19;s20;s21;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20973.inp" -scrdir="/scratch/" chk=000269174-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 000269174 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 19 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000156 0.000051 0.092312 0.022427 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.066558e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1812.9215534249 262 616 262 81 81 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 39 39 39 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 0 293.2072031999998 AuxInfo=1/0/N:23,11,22,20,15,21,16,18,12,19,13,5,10,7,17,9,6,8,14,1,4,3,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,22.1/rA:39FOO1N2C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s4s5;s4s7;s8;s5;s7;s9;s2s3s6;s12;s13s15;s1s10;s10;s17;s18;s19s20;s2;s22;s11;s11;s11;s12;s13;s15;s16;s18;s19;s20;s21;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.776612 0.000000 5.789480 2.330198 0.000000 3.984261 5.053638 5.164750 0.000000 3.156374 3.047567 3.546591 2.469493 0.000000 4.322658 2.406070 2.452606 2.845326 1.409561 0.000000 5.114869 3.499780 3.106635 2.478309 2.480646 1.443925 0.000000 2.938388 4.402971 4.775901 1.350211 1.453182 2.443094 2.811895 0.000000 4.940110 4.690343 4.491254 1.382933 2.824822 2.465476 1.446852 2.356014 0.000000 2.435792 5.514210 6.067870 2.392224 2.586787 3.841316 4.308107 1.498918 3.685097 0.000000 2.948165 3.060694 3.969530 3.835298 1.515843 2.563417 3.887586 2.577765 4.338444 3.025540 0.000000 6.427862 3.942011 3.106135 3.759814 3.818841 2.545742 1.434046 4.242553 2.476107 5.735608 5.108674 0.000000 6.149349 5.883998 5.511195 2.410526 4.255938 3.783835 2.491519 3.648800 1.431563 4.796777 5.768446 2.845260 0.000000 5.202957 1.396022 1.254265 4.351725 2.548337 1.506985 2.522513 3.852232 3.836082 5.132377 3.014298 2.953057 5.012596 0.000000 7.359713 5.282426 4.436473 4.215302 4.936032 3.805588 2.457170 5.039912 2.833379 6.468943 6.331483 1.396942 2.448186 4.348983 0.000000 7.245530 6.127670 5.491698 3.691735 5.118558 4.298080 2.857184 4.806548 2.451987 6.078114 6.615838 2.459702 1.395468 5.216804 1.431335 0.000000 1.414967 6.109268 6.493291 3.563299 3.267335 4.590713 5.248234 2.571834 4.781104 1.412090 3.216363 6.656688 5.916556 5.693808 7.475479 7.161625 0.000000 3.706635 6.431026 7.226283 2.935407 3.711577 4.864710 5.136598 2.522857 4.272395 1.421122 4.154106 6.516924 5.132480 6.200794 7.075588 6.481889 2.406347 0.000000 2.406107 7.361694 7.856347 4.747726 4.619348 5.972184 6.617066 3.873047 6.046503 2.484371 4.378483 8.031814 7.083095 7.045749 8.799774 8.385716 1.404303 2.824696 0.000000 4.198631 7.630957 8.480178 4.282336 4.941516 6.184660 6.525042 3.830771 5.643072 2.470863 5.109255 7.913877 6.430229 7.464924 8.457520 7.803727 2.784927 1.410428 2.446329 0.000000 3.696698 8.041192 8.757931 5.034736 5.312399 6.654709 7.164563 4.361474 6.407649 2.863479 5.202142 8.585893 7.303517 7.832574 9.235944 8.668538 2.419938 2.448464 1.412134 1.415403 0.000000 6.959394 1.500950 2.765997 6.533261 4.481297 3.797850 4.790212 5.876031 6.083685 6.941999 4.254940 4.927802 7.200014 2.464991 6.234814 7.264955 7.420458 7.878774 8.631537 9.031513 9.369413 0.000000 8.213448 2.489896 3.362809 7.158875 5.462124 4.517240 5.137797 6.744700 6.470383 7.945390 5.529229 4.888585 7.364306 3.249132 6.012425 7.171903 8.594993 8.775761 9.850543 10.008927 10.497736 1.530406 0.000000 2.896260 3.900243 5.050081 4.033321 2.170752 3.427036 4.619204 2.712709 4.804084 2.632951 1.102611 5.925943 6.195013 4.031437 7.062680 7.183079 2.763588 3.546658 3.704882 4.317411 4.382320 5.076329 6.332469 0.000000 2.441901 3.648292 4.044542 4.356076 2.168029 3.088060 4.386712 3.109432 4.863804 3.408114 1.105096 5.551142 6.277461 3.376389 6.787069 7.104160 3.168817 4.691926 4.281855 5.514904 5.345512 4.651854 6.021403 1.774931 0.000000 4.001994 2.286909 3.665192 4.580177 2.169587 2.736734 4.150206 3.438457 4.859052 4.019966 1.099701 5.183281 6.267652 2.676814 6.488108 6.957621 4.286908 5.020681 5.384174 5.986474 6.141886 3.317858 4.652295 1.785339 1.790554 0.000000 6.856890 3.559014 2.451028 4.658936 4.199655 2.801515 2.191485 4.919450 3.469900 6.413015 5.271787 1.093798 3.938771 2.607434 2.161793 3.449947 7.231485 7.290222 8.628587 8.678346 9.275263 4.261949 4.088464 6.193388 5.649931 5.155233 0.000000 6.346755 6.784872 6.516867 2.593738 4.845849 4.629972 3.465792 3.941418 2.165666 4.809931 6.319692 3.938889 1.094180 5.961368 3.456975 2.185124 5.937630 4.907276 6.956846 6.084386 7.018645 8.155380 8.371649 6.594545 6.823813 6.926392 5.032385 0.000000 8.365627 5.884276 4.886492 5.310457 5.921174 4.700490 3.449059 6.115835 3.928833 7.556348 7.259578 2.160543 3.434197 4.993145 1.095541 2.188969 8.541970 8.166051 9.876612 9.549248 10.330400 6.638153 6.198609 8.039957 7.688056 7.325720 2.485732 4.360180 0.000000 8.188526 7.178159 6.501462 4.573958 6.185737 5.393313 3.952405 5.775126 3.448211 6.961823 7.690167 3.444295 2.165451 6.284231 2.191373 1.095339 8.055073 7.247065 9.221420 8.513823 9.426028 8.273282 8.076248 8.222947 8.174537 8.044636 4.343944 2.532195 2.512948 0.000000 4.586374 6.378572 7.259648 2.717563 3.884200 4.818317 4.876638 2.690079 3.909564 2.159957 4.563141 6.166424 4.601850 6.191256 6.595183 5.922179 3.394662 1.094395 3.918772 2.182710 3.444859 7.847643 8.577240 4.060300 5.264871 5.299469 6.999645 4.326381 7.663550 6.625872 0.000000 2.608135 7.946840 8.317783 5.653120 5.320748 6.652517 7.375672 4.735341 6.897447 3.458879 4.901796 8.764451 7.954038 7.607285 9.578794 9.222169 2.164060 3.917836 1.093876 3.451270 2.197217 9.124975 10.424887 4.287644 4.580413 5.879704 9.296955 7.856410 10.636521 10.067255 5.011571 0.000000 5.293200 8.406534 9.370022 4.973275 5.834067 7.013876 7.255836 4.695673 6.287433 3.456723 6.045469 8.600448 6.925775 8.311819 9.043713 8.293233 3.879678 2.173232 3.439292 1.094792 2.180805 9.808896 10.710888 5.218025 6.532741 6.852366 9.407673 6.467988 10.121336 8.919209 2.513819 4.362788 0.000000 4.576630 9.058743 9.811380 6.099240 6.385658 7.739568 8.258335 5.456364 7.477600 3.958406 6.182080 9.678197 8.324849 8.890884 10.308917 9.701357 3.414888 3.443149 2.173698 2.185197 1.094936 10.354499 11.510644 5.310833 6.274165 7.089965 10.369832 7.976404 11.403820 10.424398 4.354972 2.534377 2.519972 0.000000 7.147073 2.058061 3.748177 7.014065 4.841096 4.434869 5.550587 6.220989 6.735147 7.111742 4.320666 5.849065 7.916299 3.277542 7.155741 8.097353 7.530874 7.972501 8.634449 9.023974 9.322876 1.101812 2.196375 4.967090 4.760747 3.256864 5.272861 8.810400 7.613370 9.117806 7.980839 9.102138 9.767203 10.251456 0.000000 6.875142 2.127593 2.433522 6.860424 4.729222 4.037858 5.059981 6.165164 6.404225 7.221221 4.431768 5.153280 7.536451 2.577200 6.487707 7.573406 7.535458 8.296368 8.755633 9.426038 9.631805 1.103903 2.191487 5.356779 4.566786 3.587810 4.399596 8.513034 6.853260 8.587617 8.371669 9.141922 10.280273 10.611003 1.811203 0.000000 9.093192 3.444131 4.175986 8.248407 6.468462 5.566538 6.216270 7.789942 7.565880 8.950117 6.395683 5.905967 8.447542 4.225776 6.992226 8.201764 9.532036 9.795284 10.759311 10.994899 11.436908 2.167990 1.105860 7.182188 6.813618 5.452464 5.034872 9.464206 7.083351 9.077457 9.623191 11.283193 11.700568 12.428674 2.531430 2.560342 0.000000 8.266668 2.807731 2.915905 6.962035 5.489503 4.339485 4.717109 6.708515 6.104507 8.025932 5.797822 4.207720 6.870661 3.086799 5.253734 6.516606 8.707308 8.903222 10.028163 10.200155 10.710823 2.183597 1.102880 6.694900 6.226774 5.065567 3.284132 7.924380 5.321806 7.375263 8.675285 10.611952 10.923405 11.758353 3.111178 2.513559 1.787902 0.000000 8.453870 2.713201 4.036129 7.039155 5.530201 4.645603 5.160589 6.696532 6.369527 7.871511 5.677910 4.952570 7.198511 3.639141 5.972572 7.029819 8.657025 8.542785 9.879996 9.775717 10.387254 2.182524 1.103424 6.353583 6.342164 4.810524 4.308288 8.156594 6.186302 7.896758 8.232780 10.541008 10.386169 11.391010 2.552957 3.107046 1.789989 1.795775 0.000000 C19H16FNO2 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 0 293.2072031999998 AuxInfo=1/0/N:23,11,22,20,15,21,16,18,12,19,13,5,10,7,17,9,6,8,14,1,4,3,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,22.1/rA:39FOO1N2C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s4s5;s4s7;s8;s5;s7;s9;s2s3s6;s12;s13s15;s1s10;s10;s17;s18;s19s20;s2;s22;s11;s11;s11;s12;s13;s15;s16;s18;s19;s20;s21;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3747681 0.1723584 0.1310183 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= 14535 NPrTT= 75222 LenC2= 12488 LenP2D= 39572. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 5.27D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 253 253 253 253 254 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1037.00616172208 -1036.94460179641 0.061559925675 -1037.18077459192 -0.236172795519 -1037.14975313462 0.031021457301 -1037.33437208186 -0.184618947235 -1037.36202638502 -0.027654303159 -1037.36416129857 -0.002134913555 -1037.36486090563 -0.000699607060 -1037.36491010631 -0.000049200683 -1037.36491417562 -0.000004069308 -1037.36503858588 -0.000124410259 -1037.36504469435 -0.000006108467 -1037.36503812961 0.000006564741 -1037.36504628327 -0.000008153662 -1037.36504654404 -0.000000260768 -1037.36504654707 -0.000000003035 -1037.36504654735 -0.000000000279 -1037.36504654736 -0.000000000010 -1037.36504654741 -0.000000000048 -1037.36504655 19 1.032289878617e+03 -6.046674975357e+03 2.164098496768e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 228136 IEndB= 228136 NGot= 402653184 MDV= 402510595 LenX= 402510595 LenY= 402441510 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652528 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 120 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.47D-14 1.00D-09 XBig12= 6.88D+02 1.35D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.47D-14 1.00D-09 XBig12= 2.00D+02 2.31D+00. 117 vectors produced by pass 2 Test12= 1.47D-14 1.00D-09 XBig12= 6.81D-01 6.93D-02. 117 vectors produced by pass 3 Test12= 1.47D-14 1.00D-09 XBig12= 2.67D-04 1.06D-03. 91 vectors produced by pass 4 Test12= 1.47D-14 1.00D-09 XBig12= 6.62D-08 2.86D-05. 17 vectors produced by pass 5 Test12= 1.47D-14 1.00D-09 XBig12= 1.08D-11 2.43D-07. 3 vectors produced by pass 6 Test12= 1.47D-14 1.00D-09 XBig12= 3.29D-15 3.85D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 579 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 231.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 312.179 -35.053 244.411 -17.387 -12.505 137.704 561.105 -82.627 476.396 -60.285 -46.841 278.574 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5552.200S 2018-02-28T18:21:24.000+01:00 -24.27581 -18.81396 -18.77094 -14.00268 -10.04057 -9.99396 -9.96381 -9.95724 -9.94570 -9.94145 -9.93909 -9.93307 -9.93140 -9.92272 -9.92149 -9.91835 -9.91559 -9.91531 -9.91470 -9.91269 -9.90975 -9.90070 -9.89004 -1.10370 -1.01558 -0.93822 -0.87622 -0.79608 -0.77817 -0.76099 -0.71842 -0.70636 -0.69170 -0.68496 -0.67379 -0.64028 -0.61531 -0.59362 -0.56897 -0.56240 -0.55341 -0.54596 -0.51029 -0.49188 -0.48271 -0.47173 -0.45872 -0.43755 -0.43624 -0.43112 -0.41680 -0.41455 -0.40725 -0.39990 -0.39601 -0.39261 -0.38619 -0.38445 -0.38241 -0.36626 -0.35926 -0.35880 -0.34817 -0.34674 -0.34410 -0.33390 -0.32867 -0.32148 -0.31957 -0.31633 -0.30522 -0.30339 -0.30007 -0.27708 -0.26320 -0.24762 -0.23789 -0.23055 -0.22198 -0.21161 -0.20752 -0.09850 -0.06600 -0.05757 -0.04501 -0.03651 -0.01708 0.03033 0.04257 0.05230 0.08168 0.08604 0.08965 0.10331 0.11160 0.11907 0.12054 0.12734 0.12987 0.13244 0.13355 0.13742 0.14171 0.14936 0.15567 0.16013 0.16557 0.17123 0.17914 0.18687 0.19077 0.19571 0.19947 0.20506 0.21399 0.21718 0.22444 0.22876 0.23270 0.23637 0.24124 0.24965 0.25284 0.26018 0.26343 0.27466 0.27770 0.28080 0.28569 0.28816 0.29221 0.29580 0.31210 0.31327 0.31706 0.31867 0.32951 0.33431 0.33823 0.34128 0.34648 0.35324 0.35779 0.36083 0.36564 0.36937 0.37699 0.37947 0.38426 0.39402 0.39566 0.40145 0.40682 0.41206 0.41579 0.42527 0.42677 0.42828 0.43748 0.44423 0.45378 0.46211 0.47034 0.47799 0.48667 0.49782 0.50733 0.50942 0.52726 0.53902 0.54307 0.55581 0.56293 0.56326 0.57945 0.59167 0.59682 0.61044 0.61662 0.62413 0.63498 0.65299 0.66626 0.68075 0.69093 0.70624 0.72462 0.73057 0.75871 0.78196 0.80047 0.80221 0.83438 0.83596 0.85623 0.86979 0.87103 0.88404 0.90514 0.91347 0.91522 0.92993 0.94583 0.96260 0.96684 0.97579 0.97830 0.99249 0.99841 1.00104 1.02605 1.04054 1.05791 1.06935 1.07482 1.08506 1.10656 1.11033 1.14077 1.14561 1.16723 1.17990 1.19137 1.19628 1.20621 1.22402 1.25704 1.27543 1.27698 1.28936 1.30647 1.33962 1.34841 1.45275 1.47543 1.51007 1.69008 1.71681 1.96719 22.25424 22.40095 22.47548 22.48554 22.51921 22.54676 22.56319 22.57415 22.60395 22.60774 22.62625 22.64336 22.65086 22.68169 22.68592 22.69643 22.76450 22.76623 22.80816 31.56716 41.49674 41.54511 53.00388 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 F O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.200177 -0.259234 -0.229997 -0.025339 0.209658 0.189560 0.259131 -0.083815 -0.113621 0.173121 -0.836354 -0.356018 -0.319811 0.077837 -0.255981 -0.232166 0.182929 -0.336760 -0.370911 -0.243681 -0.201723 -0.254457 -0.660538 0.234904 0.264186 0.265189 0.253748 0.265464 0.229766 0.233441 0.260219 0.255346 0.231767 0.235194 0.224444 0.238058 0.220355 0.244142 0.232122 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 F O O N C C C C C C C C C C C C C C C C C C C -0.200177 -0.259234 -0.229997 -0.025339 0.209658 0.189560 0.259131 -0.083815 -0.113621 0.173121 -0.072075 -0.102270 -0.054348 0.077837 -0.026215 0.001276 0.182929 -0.076541 -0.115565 -0.011914 0.033472 0.208045 0.036081 0.00000 -2.01478308e-01 -5.80074035e-01 -1.14453145e+00 3.12179206e+02 -3.50527069e+01 2.44410833e+02 -1.73866725e+01 -1.25054545e+01 1.37703716e+02 -6.7190 -2.6458 0.0003 0.0003 0.0007 4.8075 26.3246 38.2294 44.0264 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.1910 38.0903 43.9575 54.8504 69.0517 82.3076 87.7056 110.3811 127.0459 146.6020 175.6679 185.6276 203.1281 233.5057 240.1850 265.2858 305.7623 312.8574 322.8247 357.3395 375.8187 420.3913 437.5371 443.9369 456.6649 467.9834 506.1669 514.1711 548.4457 562.1834 575.9471 629.2110 632.1353 659.2119 701.3376 707.9624 716.0710 742.9119 764.2005 768.1806 775.6277 788.2838 801.5758 819.0165 826.7961 851.7804 866.6645 882.7793 931.6300 947.8685 968.2131 983.4429 996.7585 997.1383 1012.6936 1023.5715 1037.3343 1043.5663 1048.1262 1089.4235 1096.3756 1117.5716 1154.7058 1157.1769 1160.9998 1168.4813 1184.7761 1200.8630 1251.3429 1254.5799 1279.1556 1299.3221 1304.2057 1349.5118 1359.1993 1373.7425 1375.0325 1393.7715 1403.2299 1416.3628 1435.3652 1441.5803 1457.2753 1463.3728 1463.7408 1478.9646 1483.7880 1487.0152 1492.4483 1543.0885 1563.5302 1579.2082 1615.9877 1616.6982 1622.3377 2994.0908 2999.8159 3031.1548 3082.1060 3089.2979 3094.2277 3119.7943 3121.0195 3133.6359 3139.5049 3148.7470 3153.8824 3165.0984 3167.5342 3173.5806 3178.9591 4.5077 4.6300 5.1494 3.4463 5.2907 3.8803 3.8670 1.3651 3.5698 2.6068 6.1544 5.7123 1.6284 3.2039 4.6614 4.1889 4.5530 3.1042 4.7356 3.8896 5.8097 3.9924 4.9759 4.6300 3.5917 3.4736 5.9438 4.6119 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