Gaussian 09 GINC-KIMIK2024 CBGUSER 000257317 EM64L-G09RevD.01 23-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 256.1720999999999 0 1 AuxInfo=1/0/N:14,13,9,20,18,19,16,17,7,8,12,10,11,15,6,4,5,1,2,3/E:(5,6)(7,8)(12,13)(16,17)(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1/rA:38O1O1O1NNCCCCC3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s1s4s6;s2s5s6;s8;s8;s9;s3s4s5;s12;s12;s16;s17;s18s19;s7;s7;s8;s9;s9;s13;s13;s13;s14;s14;s14;s4;s5;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5195.inp" -scrdir="/scratch/" chk=000257317.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000257317 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 12 12 13 13 13 14 14 14 16 16 17 17 18 18 19 19 20 10 11 15 10 15 32 11 15 33 7 9 10 11 8 21 22 12 13 23 14 24 25 16 17 26 27 28 29 30 31 18 34 19 35 20 36 20 37 38 1.2095 1.2096 1.2107 1.4239 1.4206 1.0341 1.4275 1.4186 1.034 1.5442 1.5583 1.5335 1.5306 1.5445 1.1122 1.1124 1.519 1.5307 1.1226 1.5216 1.1132 1.1096 1.4028 1.403 1.0988 1.0938 1.0975 1.0969 1.1013 1.0974 1.3978 1.0891 1.3972 1.0887 1.3981 1.0889 1.3986 1.0888 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 10 10 15 11 11 15 7 7 7 9 9 10 6 6 6 8 8 21 7 7 7 12 12 13 6 6 6 14 14 24 1 1 4 2 2 5 8 8 16 8 8 8 26 26 27 9 9 9 29 29 30 3 3 4 12 12 18 12 12 19 16 16 20 17 17 20 18 18 19 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 15 32 32 15 33 33 9 10 11 10 11 11 8 21 22 21 22 22 12 13 23 13 23 23 14 24 25 24 25 25 4 6 6 5 6 6 16 17 17 26 27 28 27 28 28 29 30 31 30 31 31 4 5 5 18 34 34 19 35 35 20 36 36 20 37 37 19 38 38 126.1608 117.4751 116.3621 126.1535 117.4009 116.393 111.4179 108.6511 108.5192 105.2247 107.3671 115.6633 115.4858 108.636 108.5098 109.7198 108.3369 105.7026 107.9998 113.2383 108.4513 110.803 108.3432 107.8799 114.1499 108.3866 109.029 109.2957 109.7255 105.9229 117.4876 124.5859 117.8941 117.0817 125.1698 117.7191 119.5145 121.0292 119.455 110.886 112.0008 112.263 106.6714 106.7518 107.9604 112.1659 112.3796 110.882 106.8597 107.1203 107.1245 122.1616 122.4015 115.4348 120.1876 120.1856 119.6268 120.1835 120.0488 119.7673 120.2072 119.8028 119.9901 120.2209 119.8361 119.943 119.7455 120.1363 120.1182 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 32 32 10 10 32 32 15 15 33 33 11 11 33 33 9 9 9 10 10 10 11 11 11 7 7 7 10 10 10 11 11 11 7 7 9 9 11 11 7 7 9 9 10 10 6 6 6 21 21 21 22 22 22 7 7 13 13 23 23 7 7 7 12 12 12 23 23 23 6 6 6 24 24 24 25 25 25 8 8 17 17 8 8 16 16 12 12 34 34 12 12 35 35 16 16 36 36 17 17 37 37 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 10 10 10 10 15 15 15 15 11 11 11 11 15 15 15 15 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 1 6 1 6 3 5 3 5 2 6 2 6 3 4 3 4 8 21 22 8 21 22 8 21 22 14 24 25 14 24 25 14 24 25 1 4 1 4 1 4 2 5 2 5 2 5 12 13 23 12 13 23 12 13 23 16 17 16 17 16 17 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 18 34 18 34 19 35 19 35 20 36 20 36 20 37 20 37 19 38 19 38 18 38 18 38 -178.778 3.194 0.6893 -177.3387 -178.5692 1.9449 1.9582 -177.5277 174.7316 -7.1372 -2.5233 175.6079 -179.3232 0.1613 -2.0438 177.4407 165.0004 -71.2731 43.1898 49.5253 173.2518 -72.2853 -76.9952 46.7313 161.1942 54.4422 -67.6077 177.5289 172.0087 49.9588 -64.9046 -64.2537 173.6965 58.8331 50.1069 -132.018 -69.3183 108.5567 172.3893 -9.7357 -48.1801 133.8555 72.3683 -105.5961 -170.5325 11.5031 -175.155 61.7575 -57.9456 61.6893 -61.3982 178.8987 -53.2517 -176.3392 63.9577 107.8442 -71.7461 -127.5981 52.8116 -9.435 170.9746 162.3637 -78.6008 43.0522 40.8376 159.8731 -78.4739 -77.6067 41.4288 163.0817 -70.2842 50.1422 170.0037 51.2653 171.6917 -68.4468 167.0077 -72.5659 47.2956 -179.7857 0.1484 -0.1889 179.7453 179.7829 -0.4592 0.1923 179.9502 0.0821 -179.926 -179.8525 0.1394 -0.089 179.8816 -179.8476 0.123 0.0227 -179.961 -179.9691 0.0471 -0.0193 179.9645 -179.9898 -0.0061 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 221 228 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 62602 LenC2= 11027 LenP2D= 35853. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 9.08D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 221 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00057 0.00220 0.00340 0.00398 0.00492 0.00516 0.00704 0.01114 0.01374 0.01385 0.01400 0.01407 0.02021 0.02085 0.02091 0.02106 0.02110 0.02114 0.02116 0.02119 0.02916 0.03488 0.03553 0.03692 0.03975 0.04089 0.04620 0.04744 0.04835 0.05021 0.05436 0.05460 0.05582 0.05763 0.05929 0.06126 0.08545 0.08845 0.08985 0.12453 0.12586 0.14554 0.15474 0.15694 0.15961 0.15966 0.15998 0.16000 0.16000 0.16002 0.16003 0.16013 0.16037 0.16055 0.16155 0.16259 0.17607 0.20090 0.21985 0.22002 0.22887 0.22929 0.23122 0.23679 0.24357 0.24474 0.25002 0.25088 0.26236 0.26993 0.27772 0.28775 0.28915 0.29413 0.30334 0.31294 0.31540 0.32257 0.32295 0.32383 0.32642 0.33549 0.33893 0.33969 0.33995 0.34167 0.34439 0.34916 0.34945 0.34952 0.35027 0.35269 0.35523 0.38933 0.39247 0.41282 0.41642 0.41840 0.42172 0.42403 0.42569 0.45294 0.45876 0.45971 0.48069 0.81005 0.99840 1.00245 RFO step: Lambda=-8.67743284D-08. 1 2 3 0.00183399 0.00000204 0.00000000 0.00000121 0.00000005 0.00000005 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 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 2.37742 2.37753 2.37279 2.66355 2.65816 1.93803 2.66703 2.65546 1.93793 2.94651 3.01773 2.90413 2.90403 2.94806 2.08703 2.08891 2.89709 2.93155 2.09206 2.91172 2.09077 2.09507 2.67878 2.68395 2.08684 2.09179 2.08673 2.08447 2.08397 2.08869 2.67240 2.07336 2.66825 2.07334 2.67064 2.07121 2.67379 2.07138 2.07081 2.22363 2.04071 2.01853 2.22373 2.03862 2.01796 1.91473 1.93706 1.93638 1.81407 1.85974 1.99511 2.04150 1.86634 1.88317 1.90758 1.88141 1.87796 1.89563 1.98409 1.87669 1.94649 1.87277 1.88369 2.01405 1.84602 1.89511 1.91977 1.91376 1.86896 2.09165 2.14534 2.04413 2.08580 2.15626 2.03889 2.10231 2.11461 2.06615 1.92224 1.94931 1.95207 1.86990 1.88777 1.87945 1.94968 1.95672 1.90357 1.88339 1.87868 1.88927 2.14419 2.14611 1.99275 2.11160 2.08075 2.09084 2.10906 2.09183 2.08227 2.09609 2.09207 2.09503 2.09858 2.09149 2.09311 2.08488 2.09945 2.09886 -3.07778 0.13078 0.03567 -3.03895 -3.13300 0.02616 0.03642 -3.08761 3.01276 -0.19814 -0.04333 3.02895 -3.11346 0.01055 -0.05650 3.06750 2.84020 -1.29877 0.71703 0.84539 2.98960 -1.27779 -1.39285 0.75136 2.76716 0.96279 -1.16352 3.11875 3.03521 0.90890 -1.09202 -1.13465 3.02223 1.02132 0.70554 -2.50525 -1.35149 1.72089 2.91166 -0.29913 -0.67903 2.53494 1.40439 -1.66483 -2.88550 0.32847 3.14044 0.96259 -1.12141 1.01762 -1.16023 3.03896 -1.01865 3.08669 1.00269 1.91816 -1.20658 -2.16516 0.99328 -0.10571 3.05273 3.07294 -1.13471 0.97317 0.92265 2.99818 -1.17713 -1.13023 0.94530 3.05318 -1.11090 1.00562 3.09774 0.97528 3.09180 -1.09926 3.02618 -1.14048 0.95164 -3.12992 0.01052 -0.00472 3.13572 3.13057 -0.01895 0.00548 3.13916 0.00196 -3.13929 -3.13848 0.00346 -0.00350 3.13809 -3.13721 0.00438 0.00015 -3.14025 3.14140 0.00099 0.00061 3.14102 -3.14098 -0.00057 0.00000 0.00002 -0.00011 -0.00002 0.00004 -0.00001 0.00005 0.00003 -0.00001 -0.00003 -0.00002 0.00000 -0.00003 -0.00003 0.00000 -0.00001 0.00005 -0.00003 -0.00002 -0.00002 -0.00001 0.00001 0.00004 -0.00001 0.00003 0.00003 0.00002 0.00002 0.00002 0.00001 0.00002 0.00001 0.00003 0.00002 0.00004 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00002 -0.00001 0.00002 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00002 -0.00002 0.00002 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00002 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0.00035 0.00026 0.00024 0.00033 0.00032 0.00031 0.00039 0.00002 0.00000 0.00001 0.00003 0.00001 0.00002 0.00010 0.00008 0.00009 -0.00019 -0.00023 0.00004 -0.00001 0.00021 0.00020 -0.00002 -0.00003 -0.00004 -0.00004 0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00011 -0.00005 0.00010 -0.00001 0.00009 0.00007 -0.00002 0.00001 -0.00004 -0.00004 -0.00013 -0.00016 0.00000 -0.00001 0.00013 -0.00008 -0.00001 -0.00003 -0.00002 0.00002 0.00004 -0.00003 0.00005 0.00003 0.00003 0.00003 0.00003 0.00000 0.00002 0.00001 0.00003 0.00003 0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 0.00009 -0.00007 -0.00004 0.00006 -0.00004 -0.00002 -0.00023 -0.00012 0.00022 0.00015 0.00005 -0.00008 -0.00006 0.00000 0.00004 0.00009 0.00002 -0.00002 0.00014 0.00005 -0.00010 0.00000 -0.00008 0.00009 -0.00004 0.00000 0.00002 -0.00002 -0.00006 0.00004 -0.00004 0.00002 -0.00005 0.00012 -0.00009 -0.00004 0.00004 0.00000 -0.00006 0.00015 0.00009 -0.00006 -0.00009 -0.00004 0.00002 0.00005 0.00002 -0.00007 0.00000 -0.00003 0.00000 0.00005 -0.00005 0.00001 0.00002 -0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00003 -0.00002 -0.00092 -0.00125 0.00017 -0.00016 0.00095 0.00112 -0.00013 0.00003 -0.00047 -0.00082 -0.00007 -0.00042 0.00018 0.00001 -0.00022 -0.00039 0.00016 0.00010 0.00010 0.00004 -0.00001 -0.00002 0.00025 0.00020 0.00019 -0.00002 -0.00007 0.00002 -0.00019 -0.00023 -0.00014 0.00005 0.00000 0.00009 0.00024 0.00059 0.00026 0.00061 -0.00007 0.00027 -0.00011 0.00026 -0.00012 0.00025 0.00026 0.00063 0.00049 0.00054 0.00051 0.00060 0.00065 0.00062 0.00051 0.00055 0.00052 0.00154 0.00126 0.00164 0.00136 0.00149 0.00121 0.00063 0.00061 0.00073 0.00063 0.00061 0.00073 0.00073 0.00071 0.00083 -0.00025 -0.00029 -0.00028 -0.00023 -0.00027 -0.00026 -0.00030 -0.00034 -0.00033 -0.00027 -0.00016 0.00000 0.00011 0.00028 0.00037 0.00001 0.00010 0.00000 -0.00003 -0.00012 -0.00014 -0.00001 -0.00003 -0.00010 -0.00012 0.00001 -0.00001 0.00003 0.00002 0.00000 0.00001 0.00002 0.00004 -0.00002 0.00001 -0.00012 -0.00003 0.00011 -0.00002 0.00009 0.00010 -0.00003 -0.00005 -0.00007 -0.00006 -0.00014 -0.00019 0.00000 -0.00002 0.00013 -0.00006 -0.00002 -0.00005 -0.00003 0.00002 0.00005 -0.00001 0.00007 0.00004 0.00004 0.00005 0.00005 0.00000 0.00004 0.00002 0.00003 0.00004 0.00005 0.00002 0.00003 0.00002 0.00002 0.00000 0.00009 -0.00007 -0.00004 0.00007 -0.00005 -0.00004 -0.00015 -0.00013 0.00023 0.00007 0.00006 -0.00010 -0.00012 0.00006 0.00009 0.00008 0.00000 0.00007 0.00018 0.00007 -0.00025 0.00003 -0.00008 0.00001 -0.00002 -0.00003 0.00006 -0.00001 -0.00003 0.00005 -0.00002 -0.00003 -0.00001 0.00013 -0.00012 0.00002 -0.00002 0.00001 -0.00010 0.00018 0.00006 -0.00007 -0.00011 0.00002 0.00002 0.00005 0.00001 -0.00008 0.00002 -0.00002 0.00000 0.00004 -0.00005 0.00000 0.00003 -0.00004 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00002 0.00000 -0.00001 0.00003 -0.00002 -0.00088 -0.00093 0.00006 0.00001 0.00069 0.00111 -0.00024 0.00017 -0.00061 -0.00070 -0.00025 -0.00034 0.00019 -0.00022 -0.00015 -0.00057 0.00018 0.00013 0.00009 0.00001 -0.00004 -0.00008 0.00015 0.00010 0.00007 0.00043 0.00036 0.00042 0.00036 0.00029 0.00034 0.00058 0.00051 0.00056 0.00007 0.00013 0.00007 0.00012 -0.00019 -0.00013 0.00047 0.00057 0.00039 0.00049 0.00075 0.00084 0.00030 0.00045 0.00040 0.00046 0.00061 0.00056 0.00037 0.00052 0.00047 0.00291 0.00240 0.00301 0.00250 0.00278 0.00227 0.00091 0.00088 0.00108 0.00088 0.00085 0.00105 0.00105 0.00102 0.00122 -0.00023 -0.00028 -0.00027 -0.00020 -0.00026 -0.00024 -0.00020 -0.00026 -0.00024 -0.00046 -0.00039 0.00003 0.00010 0.00049 0.00057 -0.00001 0.00007 -0.00004 -0.00007 -0.00011 -0.00014 0.00000 -0.00003 -0.00008 -0.00011 0.00003 0.00000 0.00006 0.00003 -0.00001 0.00002 0.00002 0.00005 2.37739 2.37754 2.37267 2.66352 2.65827 1.93801 2.66713 2.65556 1.93791 2.94646 3.01766 2.90406 2.90389 2.94787 2.08703 2.08889 2.89721 2.93149 2.09204 2.91166 2.09074 2.09509 2.67883 2.68395 2.08690 2.09182 2.08677 2.08452 2.08401 2.08869 2.67244 2.07338 2.66828 2.07338 2.67068 2.07123 2.67382 2.07140 2.07082 2.22363 2.04080 2.01846 2.22368 2.03869 2.01791 1.91469 1.93691 1.93625 1.81430 1.85981 1.99517 2.04140 1.86622 1.88323 1.90767 1.88149 1.87796 1.89570 1.98427 1.87676 1.94624 1.87280 1.88361 2.01406 1.84599 1.89509 1.91983 1.91376 1.86894 2.09170 2.14532 2.04410 2.08578 2.15639 2.03877 2.10233 2.11459 2.06616 1.92213 1.94950 1.95213 1.86984 1.88765 1.87947 1.94970 1.95677 1.90359 1.88331 1.87870 1.88926 2.14419 2.14615 1.99270 2.11160 2.08078 2.09080 2.10905 2.09185 2.08226 2.09608 2.09206 2.09505 2.09860 2.09147 2.09311 2.08487 2.09948 2.09884 -3.07866 0.12985 0.03574 -3.03893 -3.13231 0.02727 0.03618 -3.08743 3.01215 -0.19884 -0.04358 3.02862 -3.11327 0.01032 -0.05666 3.06693 2.84038 -1.29865 0.71712 0.84540 2.98956 -1.27787 -1.39270 0.75146 2.76722 0.96323 -1.16315 3.11917 3.03557 0.90919 -1.09167 -1.13407 3.02274 1.02188 0.70562 -2.50513 -1.35143 1.72101 2.91148 -0.29927 -0.67855 2.53551 1.40478 -1.66434 -2.88475 0.32931 3.14074 0.96304 -1.12101 1.01808 -1.15962 3.03952 -1.01828 3.08721 1.00316 1.92107 -1.20419 -2.16215 0.99578 -0.10293 3.05500 3.07385 -1.13384 0.97425 0.92353 2.99903 -1.17607 -1.12919 0.94631 3.05440 -1.11113 1.00533 3.09747 0.97508 3.09155 -1.09950 3.02598 -1.14074 0.95140 -3.13038 0.01012 -0.00468 3.13583 3.13105 -0.01838 0.00547 3.13922 0.00192 -3.13936 -3.13859 0.00333 -0.00350 3.13806 -3.13730 0.00427 0.00018 -3.14025 3.14145 0.00102 0.00061 3.14104 -3.14096 -0.00052 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000107 0.000015 0.008709 0.001834 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.536661e-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 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 12 12 13 13 13 14 14 14 16 16 17 17 18 18 19 19 20 10 11 15 10 15 32 11 15 33 7 9 10 11 8 21 22 12 13 23 14 24 25 16 17 26 27 28 29 30 31 18 34 19 35 20 36 20 37 38 1.2581 1.2581 1.2556 1.4095 1.4066 1.0256 1.4113 1.4052 1.0255 1.5592 1.5969 1.5368 1.5367 1.56 1.1044 1.1054 1.5331 1.5513 1.1071 1.5408 1.1064 1.1087 1.4176 1.4203 1.1043 1.1069 1.1042 1.1031 1.1028 1.1053 1.4142 1.0972 1.412 1.0972 1.4132 1.096 1.4149 1.0961 1.0958 -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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 10 10 15 11 11 15 7 7 7 9 9 10 6 6 6 8 8 21 7 7 7 12 12 13 6 6 6 14 14 24 1 1 4 2 2 5 8 8 16 8 8 8 26 26 27 9 9 9 29 29 30 3 3 4 12 12 18 12 12 19 16 16 20 17 17 20 18 18 19 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 15 32 32 15 33 33 9 10 11 10 11 11 8 21 22 21 22 22 12 13 23 13 23 23 14 24 25 24 25 25 4 6 6 5 6 6 16 17 17 26 27 28 27 28 28 29 30 31 30 31 31 4 5 5 18 34 34 19 35 35 20 36 36 20 37 37 19 38 38 127.4048 116.9238 115.6535 127.4103 116.8041 115.6209 109.7062 110.9856 110.9466 103.9384 106.5553 114.3116 116.9694 106.9332 107.8979 109.2963 107.797 107.5993 108.6119 113.6799 107.5265 111.5257 107.3021 107.9273 115.3964 105.7689 108.582 109.9947 109.6506 107.0836 119.843 122.9188 117.12 119.5073 123.5446 116.8198 120.4532 121.1581 118.3818 110.136 111.6873 111.8451 107.1375 108.161 107.6844 111.7082 112.1119 109.0667 107.9105 107.6406 108.2474 122.8531 122.9629 114.176 120.9856 119.2183 119.7961 120.8401 119.8532 119.3052 120.0971 119.8665 120.0364 120.2399 119.8336 119.9265 119.4549 120.2895 120.2557 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 32 32 10 10 32 32 15 15 33 33 11 11 33 33 9 9 9 10 10 10 11 11 11 7 7 7 10 10 10 11 11 11 7 7 9 9 11 11 7 7 9 9 10 10 6 6 6 21 21 21 22 22 22 7 7 13 13 23 23 7 7 7 12 12 12 23 23 23 6 6 6 24 24 24 25 25 25 8 8 17 17 8 8 16 16 12 12 34 34 12 12 35 35 16 16 36 36 17 17 37 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 10 10 10 10 15 15 15 15 11 11 11 11 15 15 15 15 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 1 6 1 6 3 5 3 5 2 6 2 6 3 4 3 4 8 21 22 8 21 22 8 21 22 14 24 25 14 24 25 14 24 25 1 4 1 4 1 4 2 5 2 5 2 5 12 13 23 12 13 23 12 13 23 16 17 16 17 16 17 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 18 34 18 34 19 35 19 35 20 36 20 36 20 37 20 37 19 38 19 38 18 38 18 -176.344 7.4931 2.044 -174.1188 -179.5075 1.4988 2.0869 -176.9068 172.6184 -11.3526 -2.4828 173.5463 -178.3882 0.6042 -3.2374 175.755 162.7317 -74.4142 41.0826 48.4372 171.2913 -73.2119 -79.8044 43.0497 158.5465 55.1639 -66.6646 178.6914 173.9046 52.0761 -62.5679 -65.0104 173.1612 58.5172 40.4246 -143.5405 -77.4349 98.6 166.826 -17.1391 -38.9053 145.2414 80.4657 -95.3876 -165.3269 18.8198 179.934 55.1523 -64.252 58.3055 -66.4761 174.1196 -58.3643 176.8541 57.4498 109.9024 -69.1322 -124.0544 56.911 -6.0566 174.9087 176.0666 -65.0143 55.7585 52.8639 171.783 -67.4443 -64.7575 54.1616 174.9343 -63.6501 57.6177 177.4873 55.8795 177.1473 -62.9832 173.3874 -65.3448 54.5247 -179.3313 0.6027 -0.2703 179.6637 179.3683 -1.0855 0.3142 179.8604 0.1122 -179.8679 -179.8215 0.1985 -0.2005 179.7995 -179.7492 0.2508 0.0088 -179.9232 179.9888 0.0568 0.0352 179.9672 -179.9648 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 256.1720999999999 AuxInfo=1/0/N:14,13,9,20,18,19,16,17,7,8,12,10,11,15,6,4,5,1,2,3/E:(5,6)(7,8)(12,13)(16,17)(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1/rA:38O1O1O1NNCCCCC3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s1s4s6;s2s5s6;s8;s8;s9;s3s4s5;s12;s12;s16;s17;s18s19;s7;s7;s8;s9;s9;s13;s13;s13;s14;s14;s14;s4;s5;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.809418 0.000000 4.559173 4.557008 0.000000 2.253934 4.075335 2.305404 0.000000 4.077568 2.252297 2.306236 2.400298 0.000000 2.433118 2.436866 4.197436 2.534231 2.532343 0.000000 2.937454 2.928656 5.394477 3.666683 3.676145 1.544217 0.000000 3.263362 3.697241 5.417844 3.822365 4.046595 2.611982 1.544467 0.000000 3.017899 3.089933 5.036675 3.443142 3.448631 1.558282 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2.580798 4.006828 0.000000 1.258075 3.756157 3.659949 1.409491 2.843123 1.536798 2.551325 3.046466 2.468638 0.000000 3.754650 1.258134 3.661338 2.843356 1.411334 1.536747 2.550687 3.349181 2.512018 2.582233 0.000000 4.428062 4.749094 7.345976 5.580642 5.730603 3.959573 2.512106 1.533072 5.065258 4.470502 4.647480 0.000000 4.068989 3.403920 5.278843 4.087461 3.818378 3.169657 2.604662 1.551308 4.716711 3.537856 3.153572 2.549926 0.000000 4.505892 3.170560 6.074677 4.758897 4.172192 2.652317 3.083142 4.632822 1.540814 3.898308 3.105037 5.379372 5.328036 0.000000 3.636638 3.631836 1.255629 1.406640 1.405207 2.979445 4.327256 4.682568 3.776190 2.524675 2.525105 6.206186 4.299036 4.954939 0.000000 4.743009 6.079033 8.240273 6.293583 6.851791 4.923923 3.531081 2.561772 5.908530 5.133524 5.839786 1.417551 3.675242 6.325123 7.128382 0.000000 5.624249 4.750381 8.082765 6.536227 6.211730 4.633317 3.167440 2.573075 5.624933 5.473838 5.017715 1.420288 3.113516 5.574303 6.942849 2.437360 0.000000 6.094544 7.153654 9.626732 7.697802 8.150906 6.195605 4.717011 3.868115 7.065930 6.512025 7.066296 2.464433 4.855093 7.284948 8.506391 1.414173 2.820978 0.000000 6.802268 6.060355 9.489503 7.895479 7.617148 5.964524 4.448460 3.872931 6.828211 6.781843 6.399808 2.463133 4.441258 6.640526 8.348751 2.818178 1.411978 2.442495 0.000000 7.008226 7.150516 10.191497 8.409632 8.489270 6.642742 5.095874 4.385655 7.474159 7.232802 7.310135 2.852664 5.170886 7.428509 9.050297 2.449809 2.451112 1.413240 1.414910 0.000000 4.002315 2.500207 6.084627 4.551249 3.999441 2.157316 1.104409 2.189100 2.894172 3.476083 2.620331 2.726697 2.900916 2.837697 4.857652 3.935178 2.846042 4.914290 4.090316 4.982257 0.000000 2.848467 3.882767 6.284365 4.249999 4.631108 2.170827 1.105403 2.170211 2.631280 2.879689 3.459877 2.704295 3.530922 3.095072 5.039739 3.350815 3.468474 4.449198 4.536774 4.952503 1.783223 0.000000 2.557221 4.504567 5.696288 3.743668 4.574094 2.921294 2.167845 1.107069 4.223938 2.730714 3.850501 2.141366 2.165509 5.127804 4.619746 2.588846 3.449481 4.001044 4.603653 4.828464 3.080671 2.450565 0.000000 2.709147 4.181863 5.515638 3.621533 4.223929 2.175893 2.814756 4.149806 1.106388 2.559100 3.445643 5.087042 5.134174 2.182662 4.390890 5.684362 5.809851 6.813163 6.916767 7.366278 3.346158 2.441118 4.154725 0.000000 3.457245 3.502992 4.346110 3.109724 3.094929 2.215311 3.531832 4.837187 1.108663 2.696107 2.712981 6.030612 5.340442 2.179942 3.357134 6.884284 6.615774 8.094116 7.864634 8.534375 3.855637 3.682039 4.965550 1.781546 0.000000 4.714407 4.447700 5.922735 4.820037 4.737713 4.207419 3.551790 2.192153 5.762716 4.359128 4.220070 2.746532 1.104308 6.402004 5.069439 3.610696 3.315684 4.676188 4.448988 5.029732 3.869001 4.348382 2.532992 6.096016 6.383900 0.000000 3.733752 3.236945 4.212862 3.225573 2.996560 2.912629 2.924013 2.213815 4.502028 3.011085 2.701452 3.515737 1.106925 5.323114 3.308933 4.544672 4.177893 5.815551 5.530280 6.233464 3.366837 3.888648 2.488766 4.990297 4.916548 1.779092 0.000000 4.875055 2.892315 5.626915 4.703060 3.860473 3.444052 2.854019 2.213766 4.869681 4.185547 3.063831 2.887420 1.104250 5.189498 4.658062 4.203659 2.930304 5.210865 4.245619 5.232810 2.717713 3.867664 3.100717 5.450898 5.501318 1.788583 1.785292 0.000000 4.681576 3.506277 6.841250 5.325828 4.844823 2.958933 2.796423 4.307427 2.201848 4.257190 3.592474 4.760635 5.185697 1.103055 5.653861 5.646675 4.843140 6.468528 5.777474 6.530252 2.389618 2.615896 4.886006 2.520193 3.107442 6.198788 5.405520 5.020296 0.000000 5.129456 2.510085 5.903635 4.960480 3.826096 2.918909 3.422733 4.869078 2.206684 4.304604 2.790489 5.650688 5.266083 1.102788 4.850400 6.764476 5.661007 7.716818 6.766579 7.722119 2.937267 3.739570 5.509409 3.113726 2.582060 6.358851 5.224976 4.932963 1.783551 0.000000 5.141588 4.151336 6.667153 5.423516 4.956934 3.588144 4.100483 5.659064 2.169891 4.637218 4.058491 6.365091 6.411498 1.105287 5.632289 7.213920 6.565939 8.124646 7.552603 8.281421 3.904742 3.940107 6.071030 2.526811 2.467731 7.482515 6.364961 6.293744 1.782507 1.789168 0.000000 2.506421 5.115221 2.535404 1.025562 3.278865 3.438474 4.574448 4.731775 4.138750 2.085071 3.867511 6.203674 4.782519 5.626747 2.068694 6.747522 7.274741 8.158351 8.598100 8.992611 5.454958 4.942084 4.198981 4.231048 3.843590 5.367491 3.903893 5.515456 6.186054 5.908923 6.207541 0.000000 5.118723 2.500292 2.535723 3.278386 1.025511 3.435632 4.580987 5.067110 4.160456 3.867071 2.085394 6.428395 4.365325 4.755668 2.067014 7.626956 6.752804 8.882752 8.140447 9.113038 4.638484 5.504523 5.437367 5.117869 3.833598 5.223680 3.558387 4.213169 5.459772 4.199610 5.497287 4.108241 0.000000 4.188631 6.431265 7.975923 5.922855 6.852904 4.913478 3.731185 2.754323 5.886496 4.797648 5.979341 2.175237 3.925155 6.535367 6.912926 1.097176 3.432079 2.178464 3.915349 3.442161 4.393605 3.446900 2.316887 5.528120 6.787388 3.837935 4.594878 4.674822 5.966096 7.074539 7.374580 6.228500 7.703956 0.000000 5.826582 3.978227 7.693751 6.385130 5.674190 4.394573 3.109279 2.783155 5.382554 5.438557 4.468242 2.184573 2.942515 5.190009 6.578977 3.435900 1.097165 3.918075 2.171170 3.439853 2.494498 3.660975 3.832924 5.769111 6.307273 3.333607 3.934306 2.389284 4.549633 5.075257 6.216248 7.219285 6.089884 4.344268 0.000000 6.595614 8.157390 10.367681 8.359720 9.026651 7.013925 5.590324 4.739257 7.827245 7.173596 7.986794 3.453294 5.763672 8.115825 9.270860 2.178282 3.916999 1.096037 3.437904 2.179269 5.886657 5.202630 4.674514 7.454532 8.842181 5.509095 6.664920 6.215522 7.297071 8.630643 8.896734 8.720658 9.801286 2.505185 5.014108 0.000000 7.731094 6.392580 10.142277 8.683627 8.157286 6.650003 5.185688 4.747882 7.444388 7.607407 6.917343 3.452764 5.137351 7.065887 9.014456 3.914295 2.176027 3.436981 1.096128 2.179666 4.633430 5.337141 5.576200 7.624275 8.467799 5.164870 6.219755 4.733766 6.181542 7.073090 7.951406 9.444517 8.580178 5.011468 2.494314 4.345807 0.000000 8.049003 8.150669 11.285437 9.500320 9.563611 7.706297 6.152336 5.481477 8.473852 8.310550 8.366413 3.948487 6.231525 8.342995 10.144114 3.444407 3.444678 2.181805 2.182949 1.095825 5.986116 5.956218 5.902263 8.337186 9.549047 6.036173 7.304410 6.246382 7.393283 8.637687 9.149286 10.073658 10.168484 4.348880 4.343728 2.514563 2.513900 0.000000 0.6446775 0.1890169 0.1819773 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= 228 229 229 229 230 MxSgAt= 38 MxSgA2= 38. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 62602 LenC2= 10955 LenP2D= 35511. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 9.58D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 228 228 229 229 229 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -915.920344395315 -915.630321467885 0.290022927430 -916.267287991490 -0.636966523605 -916.429199410062 -0.161911418571 -916.437621142906 -0.008421732844 -916.440183514655 -0.002562371749 -916.440294413324 -0.000110898669 -916.440306907964 -0.000012494640 -916.440371594075 -0.000064686111 -916.440369775768 0.000001818308 -916.440372408724 -0.000002632956 -916.440372397811 0.000000010913 -916.440372441221 -0.000000043410 -916.440372444863 -0.000000003642 -916.440372444994 -0.000000000131 -916.440372445013 -0.000000000020 -916.440372445 16 9.128783596994e+02 -5.310125566056e+03 1.894170901926e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 939524096 MDV= 548272990 LenX= 548272990 LenY= 548216853 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.11169543e-01 -3.75049600e-01 -2.35641870e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.034611058 0.024057015 -0.059731884 0.024543071 -0.060928111 0.032842111 -0.048894663 0.036190726 0.029020830 0.000998556 -0.012396864 0.009380681 0.002354792 0.007572316 -0.013863065 -0.000090115 0.005684216 0.003743827 0.008732102 -0.008117130 -0.009006559 0.000050133 0.006767664 -0.005467439 -0.005944212 -0.001494351 -0.012421219 -0.038227875 -0.011042245 0.053027552 -0.032580119 0.057572522 -0.017243386 -0.011023393 0.006517556 -0.002219931 0.000423066 0.001644415 0.009060527 0.001585083 -0.011563170 0.003832853 0.041609405 -0.031237753 -0.024793716 -0.000590528 0.003315916 -0.003002729 -0.002497162 -0.004265764 0.002943058 0.006075404 0.006363286 -0.006528004 0.003779200 -0.007758830 0.005639453 0.010282016 -0.001055479 -0.000999238 -0.002435647 0.004335439 -0.000274458 -0.002646608 0.001872164 0.002596749 0.004340409 -0.008042309 0.002744497 -0.000148515 0.001475106 0.004820631 0.000089280 0.000198282 0.000829406 0.002214887 0.003466352 0.000746186 -0.007179390 0.002033957 0.001034904 -0.000353760 -0.004196087 0.001731822 0.004668005 0.000472126 -0.001363072 -0.000947131 -0.000042832 0.000561233 -0.002769714 -0.001496049 -0.004552464 0.001658559 -0.007225996 0.002688489 0.003503560 0.002537920 -0.006494353 -0.003444915 0.003237495 -0.002024262 -0.002498477 -0.003185395 0.003392184 0.002909283 0.002920128 -0.002802801 0.002426645 -0.003593792 0.002511728 0.005417708 -0.000592440 -0.000360141 0.060928111 0.016239809 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -916.457186045075 -916.457253601299 -0.000067556224 -916.457195754866 0.000057846434 -916.457195066487 0.000000688379 -916.457196326469 -0.000001259983 -916.457196453086 -0.000000126617 -916.457196530255 -0.000000077169 -916.457196540594 -0.000000010340 -916.457196540738 -0.000000000144 -916.457196540836 -0.000000000098 -916.457196540885 -0.000000000048 -916.457196541 11 9.120015198666e+02 -5.266955771248e+03 1.873098857713e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 939524096 MDV= 548272990 LenX= 548272990 LenY= 548216853 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13253 0.85912 0.97591 0.86163 1.16455 1.17951 1.02875 0.37639 0.35402 0.27982 1.13253 0.85912 0.97479 0.86647 1.18698 1.03317 1.15379 0.39447 0.27399 0.34178 1.13254 0.85915 0.97841 0.84982 1.02884 1.17823 1.16664 0.26259 0.37996 0.38340 1.15918 0.83103 0.83178 0.72440 1.03463 1.04433 1.04498 0.18530 0.28170 0.23922 1.15918 0.83103 0.83033 0.73184 1.03702 1.03053 1.05685 0.19814 0.20438 0.30563 1.17433 0.81384 0.72426 0.57159 0.89885 0.85069 0.84931 0.05066 -0.03273 -0.01601 1.17430 0.81410 0.72113 0.69951 0.81346 0.90960 0.93382 0.05263 0.15430 0.23238 1.17429 0.81397 0.71634 0.66680 0.85769 0.89592 0.87401 0.03923 0.14614 0.05432 1.17435 0.81410 0.72491 0.65931 0.91379 0.85843 0.86253 0.18931 0.06648 0.15514 1.17457 0.81387 0.79121 0.28092 0.79512 0.87546 0.79727 0.07783 0.13704 0.10311 1.17458 0.81388 0.79156 0.28088 0.79894 0.80226 0.86415 0.07691 0.09828 0.12981 1.17442 0.81390 0.75450 0.41297 0.89697 0.85287 0.82230 -0.15107 -0.10604 0.00288 1.17424 0.81428 0.72266 0.72384 0.90957 0.92868 0.86999 0.20665 0.24110 0.14850 1.17421 0.81435 0.72248 0.70588 0.92577 0.85373 0.93696 0.21686 0.12979 0.22433 1.17446 0.81444 0.79602 0.13121 0.84466 0.83316 0.82589 0.09016 0.17169 0.17170 1.17440 0.81403 0.75167 0.56419 0.91597 0.86596 0.82864 0.09888 0.23209 0.22091 1.17437 0.81402 0.75051 0.54772 0.92093 0.86223 0.83393 0.08468 0.18575 0.21875 1.17442 0.81414 0.75544 0.52181 0.91727 0.85841 0.82678 0.04337 0.12114 0.18895 1.17442 0.81412 0.75427 0.53505 0.91465 0.86439 0.82480 0.01543 0.17454 0.17801 1.17442 0.81417 0.75460 0.53682 0.93217 0.85099 0.81976 0.14123 0.08644 0.13554 0.51101 0.22505 0.51166 0.25049 0.51648 0.24108 0.51032 0.23600 0.51416 0.26887 0.50988 0.25304 0.51553 0.27927 0.51082 0.25868 0.51204 0.24876 0.50847 0.23800 0.50900 0.27092 0.48005 0.15367 0.47999 0.15449 0.51601 0.24442 0.51639 0.24846 0.51622 0.25899 0.51634 0.25993 0.51598 0.25623 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.212237 -0.217081 -0.219583 -0.376565 -0.384934 0.115200 -0.505249 -0.238711 -0.418360 0.153592 0.168755 0.526293 -0.739508 -0.704363 0.146600 -0.466737 -0.392886 -0.221722 -0.249680 -0.246140 0.263937 0.237843 0.242441 0.253686 0.216975 0.237081 0.205195 0.230492 0.239206 0.253525 0.220087 0.366285 0.365517 0.239575 0.235158 0.224791 0.223728 0.227795 0.00000 9.91507013e-02 -3.99812152e-01 -3.36467731e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2520 -1.0162 -0.8552 1.3519 -120.7956 -119.7925 -122.0085 4.7777 4.5487 1.5509 0.0699 1.0731 -1.1430 4.7777 4.5487 1.5509 124.6198 38.5004 -9.2102 8.3637 -32.2374 -43.8572 -0.5459 -2.8616 -19.9523 -6.1901 -6245.8942 -1282.3520 -1018.4861 173.9438 146.7305 -13.2049 -11.1252 13.4811 -2.8732 -1228.8652 -1195.7915 -397.8149 -175.8670 60.1990 39.2961 0 -916.4571965 4.744E-9 3.268E-5 0.0519654,0.7978088,-0.8497742,3.5520998,3.3818592,1.1530318 C01 [X(C15H18N2O3)] 0.0991507 -0.3998122 -0.3364677 @ -0.000001492 -0.000011076 -0.000010926 0.000005876 -0.000005347 0.000026202 0.000094891 -0.000036312 -0.000035120 0.000087421 0.000025219 -0.000024952 -0.000013631 -0.000018386 0.000017389 -0.000071662 0.000025073 0.000007192 0.000017982 0.000018068 -0.000024041 -0.000106096 0.000026554 0.000023655 0.000030953 -0.000036166 -0.000004361 0.000006373 0.000019538 0.000018760 0.000095375 -0.000035534 -0.000047992 0.000027280 -0.000068387 0.000020925 0.000022905 -0.000024793 -0.000088698 -0.000025367 0.000047014 -0.000007106 -0.000181409 0.000034634 0.000047579 0.000001469 0.000019570 -0.000021467 -0.000023277 0.000021769 -0.000007305 0.000000074 0.000026015 -0.000020062 0.000017714 0.000000033 -0.000005399 0.000016158 -0.000010377 0.000003904 -0.000006787 -0.000002944 0.000002698 0.000000733 -0.000007083 0.000011086 0.000000614 -0.000008663 0.000013547 -0.000002583 -0.000000206 0.000013325 -0.000007607 0.000002744 0.000005441 0.000012831 0.000021850 0.000012247 -0.000022632 0.000008631 0.000015392 0.000005861 -0.000005090 0.000027367 0.000024452 -0.000005960 0.000008930 0.000001947 -0.000018271 0.000022547 -0.000006919 -0.000005242 -0.000000905 -0.000010048 -0.000011195 0.000015995 0.000003038 0.000012422 -0.000006167 -0.000004590 0.000013183 -0.000004901 -0.000007533 -0.000010841 0.000004152 0.000002645 0.000006732 -0.000012786 0.000005141 -0.000004633 0.000006569 0.000009903 -0.000002542 -0.000002711 256.1720999999999 AuxInfo=1/0/N:14,13,9,20,18,19,16,17,7,8,12,10,11,15,6,4,5,1,2,3/E:(5,6)(7,8)(12,13)(16,17)(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1/rA:38O1O1O1NNCCCCC3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s1s4s6;s2s5s6;s8;s8;s9;s3s4s5;s12;s12;s16;s17;s18s19;s7;s7;s8;s9;s9;s13;s13;s13;s14;s14;s14;s4;s5;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000257317 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C15H18N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 256.1720999999999 0 1 AuxInfo=1/0/N:14,13,9,20,18,19,16,17,7,8,12,10,11,15,6,4,5,1,2,3/E:(5,6)(7,8)(12,13)(16,17)(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1/rA:38O1O1O1NNCCCCC3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s1s4s6;s2s5s6;s8;s8;s9;s3s4s5;s12;s12;s16;s17;s18s19;s7;s7;s8;s9;s9;s13;s13;s13;s14;s14;s14;s4;s5;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6031.inp" -scrdir="/scratch/" chk=000257317-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000257317 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000246 0.000077 0.036640 0.011641 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.595124e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1565.3982108797 236 552 236 73 73 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.1720999999999 AuxInfo=1/0/N:14,13,9,20,18,19,16,17,7,8,12,10,11,15,6,4,5,1,2,3/E:(5,6)(7,8)(12,13)(16,17)(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1/rA:38O1O1O1NNCCCCC3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s1s4s6;s2s5s6;s8;s8;s9;s3s4s5;s12;s12;s16;s17;s18s19;s7;s7;s8;s9;s9;s13;s13;s13;s14;s14;s14;s4;s5;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.848700 0.000000 4.647347 4.642337 0.000000 2.309597 4.093879 2.339131 0.000000 4.096840 2.307358 2.339067 2.360562 0.000000 2.458846 2.466022 4.233084 2.514612 2.512086 0.000000 2.935340 2.936706 5.571704 3.758475 3.765437 1.559226 0.000000 3.223079 3.734676 5.821596 4.070037 4.301533 2.659182 1.560046 0.000000 3.097123 3.182902 4.922976 3.336392 3.346753 1.596913 2.580798 4.006828 0.000000 1.258075 3.756157 3.659949 1.409490 2.843123 1.536799 2.551326 3.046467 2.468638 0.000000 3.754649 1.258134 3.661339 2.843356 1.411334 1.536746 2.550687 3.349181 2.512018 2.582234 0.000000 4.428062 4.749093 7.345976 5.580642 5.730603 3.959573 2.512106 1.533072 5.065258 4.470502 4.647480 0.000000 4.068988 3.403919 5.278842 4.087461 3.818377 3.169656 2.604661 1.551308 4.716711 3.537856 3.153572 2.549926 0.000000 4.505892 3.170560 6.074677 4.758897 4.172192 2.652316 3.083142 4.632822 1.540813 3.898308 3.105037 5.379372 5.328036 0.000000 3.636638 3.631836 1.255628 1.406640 1.405208 2.979446 4.327257 4.682569 3.776192 2.524676 2.525106 6.206186 4.299036 4.954939 0.000000 4.743009 6.079033 8.240274 6.293583 6.851791 4.923923 3.531082 2.561772 5.908530 5.133525 5.839787 1.417552 3.675243 6.325123 7.128383 0.000000 5.624249 4.750381 8.082765 6.536227 6.211730 4.633317 3.167440 2.573075 5.624933 5.473839 5.017715 1.420288 3.113516 5.574303 6.942850 2.437359 0.000000 6.094543 7.153653 9.626731 7.697802 8.150905 6.195604 4.717011 3.868114 7.065929 6.512025 7.066295 2.464433 4.855093 7.284947 8.506391 1.414173 2.820977 0.000000 6.802268 6.060355 9.489503 7.895479 7.617148 5.964524 4.448460 3.872931 6.828211 6.781844 6.399808 2.463134 4.441259 6.640526 8.348751 2.818178 1.411978 2.442496 0.000000 7.008226 7.150516 10.191498 8.409632 8.489270 6.642743 5.095875 4.385655 7.474159 7.232803 7.310135 2.852665 5.170886 7.428510 9.050298 2.449809 2.451112 1.413240 1.414911 0.000000 4.002315 2.500207 6.084627 4.551249 3.999441 2.157315 1.104409 2.189100 2.894171 3.476084 2.620331 2.726697 2.900916 2.837697 4.857652 3.935178 2.846043 4.914290 4.090316 4.982258 0.000000 2.848467 3.882767 6.284365 4.249999 4.631108 2.170827 1.105403 2.170211 2.631280 2.879690 3.459877 2.704295 3.530922 3.095072 5.039740 3.350815 3.468473 4.449197 4.536775 4.952504 1.783224 0.000000 2.557221 4.504566 5.696288 3.743668 4.574093 2.921294 2.167845 1.107069 4.223938 2.730715 3.850500 2.141366 2.165509 5.127803 4.619746 2.588846 3.449481 4.001044 4.603653 4.828465 3.080671 2.450565 0.000000 2.709148 4.181863 5.515639 3.621533 4.223930 2.175894 2.814756 4.149806 1.106388 2.559100 3.445643 5.087042 5.134174 2.182662 4.390892 5.684362 5.809851 6.813162 6.916768 7.366278 3.346158 2.441118 4.154725 0.000000 3.457245 3.502992 4.346110 3.109724 3.094929 2.215311 3.531832 4.837188 1.108664 2.696107 2.712981 6.030612 5.340442 2.179942 3.357134 6.884284 6.615775 8.094115 7.864634 8.534376 3.855637 3.682040 4.965550 1.781546 0.000000 4.714406 4.447700 5.922735 4.820037 4.737713 4.207420 3.551790 2.192153 5.762716 4.359128 4.220070 2.746533 1.104309 6.402004 5.069439 3.610696 3.315684 4.676187 4.448989 5.029732 3.869002 4.348382 2.532992 6.096016 6.383900 0.000000 3.733751 3.236945 4.212861 3.225572 2.996559 2.912628 2.924013 2.213816 4.502028 3.011085 2.701452 3.515737 1.106925 5.323114 3.308933 4.544673 4.177894 5.815551 5.530280 6.233465 3.366837 3.888648 2.488766 4.990297 4.916548 1.779093 0.000000 4.875055 2.892315 5.626914 4.703059 3.860473 3.444052 2.854019 2.213766 4.869681 4.185548 3.063831 2.887421 1.104250 5.189498 4.658062 4.203660 2.930305 5.210865 4.245619 5.232811 2.717714 3.867664 3.100717 5.450899 5.501318 1.788583 1.785292 0.000000 4.681577 3.506277 6.841251 5.325828 4.844823 2.958933 2.796423 4.307427 2.201848 4.257191 3.592473 4.760635 5.185697 1.103055 5.653862 5.646675 4.843140 6.468527 5.777474 6.530253 2.389618 2.615896 4.886006 2.520194 3.107442 6.198789 5.405520 5.020296 0.000000 5.129455 2.510085 5.903635 4.960479 3.826095 2.918909 3.422733 4.869079 2.206684 4.304603 2.790488 5.650689 5.266083 1.102788 4.850401 6.764476 5.661007 7.716818 6.766580 7.722120 2.937267 3.739570 5.509408 3.113725 2.582060 6.358851 5.224976 4.932963 1.783551 0.000000 5.141588 4.151335 6.667153 5.423516 4.956934 3.588143 4.100482 5.659064 2.169890 4.637217 4.058490 6.365090 6.411497 1.105286 5.632289 7.213920 6.565938 8.124645 7.552602 8.281421 3.904741 3.940107 6.071029 2.526811 2.467731 7.482515 6.364960 6.293743 1.782506 1.789167 0.000000 2.506421 5.115222 2.535404 1.025563 3.278865 3.438475 4.574449 4.731776 4.138751 2.085071 3.867511 6.203674 4.782519 5.626747 2.068694 6.747522 7.274741 8.158351 8.598101 8.992612 5.454958 4.942085 4.198981 4.231049 3.843590 5.367492 3.903893 5.515456 6.186054 5.908923 6.207541 0.000000 5.118722 2.500292 2.535723 3.278385 1.025511 3.435632 4.580987 5.067111 4.160457 3.867071 2.085394 6.428395 4.365325 4.755668 2.067013 7.626957 6.752804 8.882751 8.140447 9.113038 4.638484 5.504523 5.437366 5.117870 3.833598 5.223680 3.558387 4.213169 5.459773 4.199610 5.497287 4.108241 0.000000 4.188631 6.431264 7.975923 5.922855 6.852903 4.913478 3.731186 2.754322 5.886497 4.797649 5.979341 2.175237 3.925155 6.535367 6.912926 1.097176 3.432078 2.178464 3.915350 3.442161 4.393606 3.446900 2.316888 5.528121 6.787389 3.837934 4.594878 4.674823 5.966097 7.074540 7.374580 6.228501 7.703956 0.000000 5.826582 3.978227 7.693751 6.385130 5.674190 4.394573 3.109279 2.783155 5.382554 5.438558 4.468242 2.184572 2.942515 5.190009 6.578978 3.435899 1.097165 3.918074 2.171169 3.439853 2.494498 3.660974 3.832924 5.769111 6.307274 3.333607 3.934306 2.389285 4.549633 5.075258 6.216248 7.219285 6.089884 4.344268 0.000000 6.595613 8.157389 10.367680 8.359719 9.026650 7.013925 5.590324 4.739256 7.827244 7.173596 7.986793 3.453293 5.763671 8.115825 9.270860 2.178281 3.916998 1.096037 3.437903 2.179269 5.886656 5.202629 4.674514 7.454531 8.842181 5.509094 6.664919 6.215522 7.297071 8.630642 8.896733 8.720658 9.801285 2.505184 5.014107 0.000000 7.731094 6.392579 10.142276 8.683626 8.157285 6.650003 5.185687 4.747882 7.444387 7.607407 6.917343 3.452763 5.137350 7.065887 9.014457 3.914295 2.176027 3.436981 1.096128 2.179667 4.633430 5.337141 5.576200 7.624275 8.467799 5.164869 6.219755 4.733766 6.181542 7.073090 7.951405 9.444517 8.580178 5.011468 2.494313 4.345806 0.000000 8.049003 8.150669 11.285437 9.500320 9.563611 7.706297 6.152337 5.481477 8.473852 8.310551 8.366413 3.948487 6.231525 8.342995 10.144115 3.444407 3.444678 2.181806 2.182949 1.095825 5.986116 5.956218 5.902263 8.337186 9.549047 6.036173 7.304411 6.246383 7.393283 8.637687 9.149286 10.073659 10.168484 4.348880 4.343728 2.514563 2.513901 0.000000 C15H18N2O3 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 0 256.1720999999999 AuxInfo=1/0/N:14,13,9,20,18,19,16,17,7,8,12,10,11,15,6,4,5,1,2,3/E:(5,6)(7,8)(12,13)(16,17)(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1/rA:38O1O1O1NNCCCCC3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s1s4s6;s2s5s6;s8;s8;s9;s3s4s5;s12;s12;s16;s17;s18s19;s7;s7;s8;s9;s9;s13;s13;s13;s14;s14;s14;s4;s5;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6446775 0.1890169 0.1819773 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 62602 LenC2= 10955 LenP2D= 35511. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 9.58D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 227 227 228 228 229 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -915.930339449035 -915.470099376978 0.460240072057 -916.171743139527 -0.701643762549 -916.449387161201 -0.277644021674 -916.455262543423 -0.005875382222 -916.456895556102 -0.001633012680 -916.457030255331 -0.000134699229 -916.457078794980 -0.000048539649 -916.457089950950 -0.000011155969 -916.457178806117 -0.000088855168 -916.457177236373 0.000001569744 -916.457179484168 -0.000002247795 -916.457179457036 0.000000027132 -916.457179496946 -0.000000039910 -916.457179501497 -0.000000004551 -916.457179501578 -0.000000000081 -916.457179501607 -0.000000000029 -916.457179501607 0.000000000000 -916.457179502 18 9.120018009025e+02 -5.266956178692e+03 1.873098987408e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907407. IVT= 188938 IEndB= 188938 NGot= 939524096 MDV= 548272598 LenX= 548272598 LenY= 548216461 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523476 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397729693. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.19D-14 1.00D-09 XBig12= 3.61D+02 8.14D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.19D-14 1.00D-09 XBig12= 1.36D+02 1.75D+00. 114 vectors produced by pass 2 Test12= 1.19D-14 1.00D-09 XBig12= 5.16D-01 9.05D-02. 114 vectors produced by pass 3 Test12= 1.19D-14 1.00D-09 XBig12= 4.91D-04 3.60D-03. 74 vectors produced by pass 4 Test12= 1.19D-14 1.00D-09 XBig12= 1.14D-07 2.63D-05. 8 vectors produced by pass 5 Test12= 1.19D-14 1.00D-09 XBig12= 9.96D-12 3.04D-07. 3 vectors produced by pass 6 Test12= 1.19D-14 1.00D-09 XBig12= 2.44D-15 3.42D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 541 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 230.044 17.472 157.801 16.562 -18.710 148.721 392.167 51.737 299.355 48.461 -78.713 293.455 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3516.700S 2018-02-23T07:30:53.000+01:00 -18.78061 -18.77891 -18.77864 -14.07818 -14.07744 -10.07701 -10.04606 -10.04594 -9.96458 -9.93161 -9.91379 -9.91288 -9.91072 -9.90537 -9.90521 -9.90439 -9.90264 -9.90250 -9.89678 -9.88995 -1.01859 -0.99120 -0.98916 -0.90390 -0.86706 -0.78415 -0.77248 -0.72502 -0.68265 -0.67239 -0.65879 -0.64399 -0.62365 -0.61774 -0.58106 -0.56703 -0.54442 -0.53410 -0.52296 -0.50507 -0.47286 -0.46112 -0.45480 -0.43084 -0.41820 -0.41641 -0.41159 -0.40161 -0.39708 -0.39258 -0.39129 -0.37989 -0.37327 -0.37193 -0.36583 -0.36201 -0.34909 -0.33491 -0.33454 -0.32433 -0.32085 -0.31422 -0.30702 -0.30080 -0.28851 -0.28217 -0.27503 -0.27040 -0.26887 -0.25159 -0.23035 -0.22461 -0.21788 -0.10118 -0.06841 -0.03764 -0.03500 -0.01227 0.03604 0.05914 0.06921 0.08011 0.08633 0.09102 0.10111 0.10373 0.11248 0.11365 0.11690 0.12002 0.13368 0.13496 0.13706 0.14157 0.14374 0.14742 0.15199 0.15500 0.16440 0.16586 0.16986 0.17419 0.18371 0.19165 0.19512 0.20314 0.20943 0.22102 0.22963 0.23338 0.24001 0.25377 0.26370 0.26632 0.27496 0.27904 0.28071 0.28593 0.28932 0.29816 0.29954 0.31486 0.31673 0.32306 0.33492 0.34066 0.34978 0.35076 0.36432 0.36597 0.37296 0.37698 0.38233 0.39611 0.40078 0.41145 0.41472 0.42125 0.42566 0.43203 0.43940 0.44829 0.45602 0.46074 0.47054 0.47875 0.48578 0.49177 0.49622 0.50781 0.51049 0.52731 0.53783 0.55146 0.55444 0.56827 0.57701 0.59050 0.60017 0.61968 0.62165 0.63259 0.65999 0.67588 0.68443 0.70072 0.70626 0.72614 0.75488 0.75537 0.78344 0.78657 0.79777 0.80906 0.82267 0.83775 0.85333 0.85884 0.86687 0.89253 0.90234 0.91406 0.92057 0.93180 0.93693 0.95651 0.97033 0.99854 1.01479 1.02498 1.04713 1.06201 1.08696 1.10067 1.11294 1.12350 1.13004 1.15818 1.17192 1.18354 1.18495 1.19514 1.20293 1.21475 1.24291 1.31644 1.32517 1.34744 1.37281 1.42369 1.45222 1.47900 1.52886 1.61720 1.73034 1.77986 22.30510 22.33412 22.42354 22.47846 22.53495 22.55928 22.58196 22.60328 22.62703 22.64758 22.65712 22.68122 22.68904 22.72319 22.78199 31.43620 31.46159 41.50019 41.54281 41.56684 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.212237 -0.217061 -0.219595 -0.376318 -0.384717 0.115316 -0.505066 -0.238732 -0.418371 0.153427 0.168575 0.526215 -0.739462 -0.704386 0.146382 -0.466823 -0.392818 -0.221743 -0.249668 -0.246110 0.263898 0.237792 0.242446 0.253695 0.216969 0.237068 0.205168 0.230484 0.239211 0.253550 0.220088 0.366279 0.365475 0.239598 0.235165 0.224815 0.223717 0.227775 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 O O O N N C C C C C C C C C C C C C C C -0.212237 -0.217061 -0.219595 -0.010039 -0.019242 0.115316 -0.003376 0.003714 0.052293 0.153427 0.168575 0.526215 -0.066742 0.008462 0.146382 -0.227226 -0.157653 0.003072 -0.025950 -0.018335 0.00000 1.11559353e-01 4.23612404e-01 3.01856825e-01 2.30044294e+02 1.74718497e+01 1.57800987e+02 1.65620235e+01 -1.87102676e+01 1.48721074e+02 -6.7994 -2.3589 -0.0009 -0.0007 -0.0005 9.5210 27.1008 30.1275 34.3503 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.0409 30.1218 34.3391 65.6984 92.2210 105.1774 134.1967 140.9712 157.0318 169.9576 191.9307 208.5046 224.8276 257.8818 267.2020 279.2403 304.8698 336.3070 356.3560 363.7636 403.5676 405.9773 462.8436 481.6451 494.9218 540.7998 575.0882 600.2644 616.3240 632.3308 659.5203 673.0798 701.3954 708.6670 740.2525 758.6259 763.0456 780.8419 787.8917 791.8664 836.9761 855.3732 883.4270 921.8381 928.1232 958.8339 977.6262 989.9189 991.5009 994.4489 1015.3801 1019.0985 1034.4141 1046.6199 1070.5137 1087.1584 1117.8230 1131.0858 1154.3934 1171.7655 1189.8714 1197.4199 1216.5500 1255.9091 1280.4902 1292.2757 1306.5398 1324.8020 1335.9625 1345.8783 1357.3918 1364.0684 1375.8456 1376.0590 1387.7614 1393.3437 1406.5063 1443.6280 1449.6108 1468.7479 1473.0651 1477.4790 1478.9772 1487.1271 1489.7857 1592.6330 1612.3691 1613.0708 1648.5288 1676.7334 2977.9303 2979.5652 2996.5614 3004.2122 3011.5570 3043.9963 3064.3035 3076.3766 3086.5908 3089.7059 3104.5869 3116.5502 3118.2622 3132.5555 3143.3384 3161.6400 3518.0970 3519.9369 4.9664 5.3190 5.4715 3.8054 4.0962 2.4934 4.6898 5.3390 7.7479 4.4522 2.1944 3.5450 2.1271 1.2240 1.7010 3.3262 2.4380 3.1679 8.0959 8.0966 5.0461 2.8758 4.4064 6.9878 2.8223 3.2883 4.6963 6.6110 6.3729 4.4329 2.5101 2.3232 6.6290 1.7124 3.8159 1.8313 2.3935 1.5718 1.6692 1.9980 1.8492 1.2458 2.3021 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