Gaussian 09 GINC-KIMIK2068 CBGUSER 000213067 EM64L-G09RevD.01 17-Nov-2017 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 272.1714999999998 0 1 AuxInfo=1/0/N:12,13,11,21,19,20,17,18,10,9,8,16,15,14,7,6,5,4,3,2,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,18.1,19.1/rA:43OOO1O1NNCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s2s7;s7;s8;s8;s1s3s5;s2s4s6;s5;s16;s16;s17;s18;s19s20;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s5;s6;s6;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15707.inp" -scrdir="/scratch/" chk=000213067.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 000213067 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 16 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 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 0 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 16 16 17 17 18 18 19 19 20 20 21 9 14 10 15 14 15 14 16 36 15 37 38 8 9 10 11 12 13 22 23 24 25 26 27 28 29 30 31 32 33 34 35 17 18 19 39 20 40 21 41 21 42 43 1.467 1.3878 1.4638 1.3883 1.2144 1.2132 1.3948 1.4333 1.0248 1.3929 1.0138 1.0114 1.5648 1.5464 1.5469 1.5338 1.5328 1.5334 1.1229 1.107 1.1028 1.1074 1.1033 1.0949 1.0964 1.0986 1.0959 1.0945 1.0972 1.0963 1.0967 1.0951 1.4101 1.4048 1.3952 1.0867 1.3958 1.0937 1.399 1.09 1.3985 1.0902 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 9 10 14 14 16 15 15 37 8 8 8 9 9 10 7 7 7 12 12 13 1 1 1 7 7 23 2 2 2 7 7 25 7 7 7 27 27 28 8 8 8 30 30 31 8 8 8 33 33 34 1 1 3 2 2 4 5 5 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 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 14 15 16 36 36 37 38 38 9 10 11 10 11 11 12 13 22 13 22 22 7 23 24 23 24 24 7 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 3 5 5 4 6 6 17 18 18 19 39 39 20 40 40 21 41 41 21 42 42 20 43 43 116.1943 115.7781 124.6309 117.5231 117.539 116.7431 118.6566 114.899 108.3419 109.4027 112.601 109.306 109.4353 107.7149 112.499 111.7642 106.4878 109.758 108.3637 107.7501 107.4945 109.9826 103.3624 111.9941 112.8259 110.7596 106.6496 110.065 104.7453 112.0094 112.8513 110.1896 112.2094 111.2538 110.9504 107.1795 107.8123 107.2003 111.8802 112.3233 110.8273 107.9587 106.9247 106.63 110.8188 111.7342 112.0312 106.9554 107.2158 107.8314 123.4864 106.9465 129.5437 123.6526 108.8601 127.365 117.0635 122.1519 120.7741 119.0492 121.0352 119.9148 119.0505 120.6177 120.3316 120.6288 119.4855 119.8856 120.7361 119.3706 119.8933 119.7612 120.0934 120.1453 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 9 9 15 15 15 10 10 16 16 36 36 14 14 36 36 37 37 38 38 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 7 7 7 13 13 13 22 22 22 7 7 7 12 12 12 22 22 22 5 5 18 18 5 5 17 17 16 16 39 39 16 16 40 40 17 17 41 41 18 18 42 42 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 9 9 9 14 14 10 10 10 15 15 14 14 14 14 16 16 16 16 15 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 7 23 24 3 5 7 25 26 4 6 1 3 1 3 17 18 17 18 2 4 2 4 12 13 22 12 13 22 12 13 22 1 23 24 1 23 24 1 23 24 2 25 26 2 25 26 2 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 19 39 19 39 20 40 20 40 21 41 21 41 21 42 21 42 20 43 20 43 19 43 19 43 -128.4372 -6.2666 112.0292 -1.6979 179.915 -133.4497 -11.7365 106.6927 -4.8259 178.9347 -179.0147 2.7298 -5.5521 176.1924 173.6177 -7.5552 0.1561 178.9832 -161.296 22.643 -16.9419 166.9971 52.9247 176.9354 -65.6445 172.0059 -63.9834 53.4367 -68.2548 55.7559 173.176 176.0495 55.1362 -70.6491 56.9073 -64.006 170.2087 -60.8353 178.2514 52.4662 -60.8953 178.6317 53.5808 57.5876 -62.8854 172.0636 176.4048 55.9319 -69.1191 -68.7373 51.3371 170.5906 170.7092 -69.2165 50.0371 51.9747 172.049 -68.6974 54.0038 -67.6027 173.2404 -71.1109 167.2825 48.1256 171.4663 49.8598 -69.2971 172.6653 53.4919 -67.6349 -61.7983 179.0283 57.9015 56.0069 -63.1665 175.7067 178.7323 -1.5998 -0.112 179.5559 -178.6998 1.4909 0.0846 -179.7247 0.0204 179.9076 -179.6513 0.236 0.0347 -179.9669 179.8445 -0.157 0.0969 179.9477 -179.7899 0.061 -0.1251 -179.9759 179.8765 0.0257 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 227 258 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 43 43 43 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= 73660 LenC2= 12579 LenP2D= 39504. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 8.37D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00202 0.00294 0.00327 0.00353 0.00524 0.00664 0.00723 0.01096 0.01244 0.01457 0.01550 0.01780 0.01791 0.01903 0.02011 0.02058 0.02106 0.02110 0.02118 0.02128 0.02130 0.02159 0.02789 0.03298 0.03772 0.04556 0.04874 0.05071 0.05086 0.05251 0.05317 0.05395 0.05424 0.05559 0.05596 0.05600 0.05637 0.05889 0.06240 0.06909 0.07445 0.09279 0.11197 0.11690 0.13717 0.14356 0.15438 0.15775 0.15884 0.15935 0.15979 0.15993 0.16000 0.16000 0.16002 0.16008 0.16009 0.16015 0.16021 0.16039 0.16060 0.16116 0.16210 0.16327 0.17406 0.18524 0.19186 0.21976 0.22005 0.23181 0.23256 0.23678 0.24708 0.24938 0.25010 0.25458 0.26353 0.28373 0.28751 0.29111 0.29203 0.29637 0.30143 0.31298 0.32865 0.33089 0.33393 0.33459 0.33833 0.33943 0.34050 0.34083 0.34095 0.34147 0.34239 0.34328 0.34363 0.34575 0.34721 0.34797 0.34848 0.35153 0.35179 0.37667 0.37985 0.40374 0.41343 0.41929 0.42169 0.43834 0.44344 0.45415 0.45470 0.45750 0.45972 0.46678 0.47863 0.48262 0.50174 0.55177 0.67364 0.84489 0.97927 RFO step: Lambda=-2.38772008D-07. 1 2 3 0.00128901 0.00000153 0.00000000 0.00000070 0.00000013 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 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 2.78866 2.66949 2.81342 2.65058 2.37550 2.38470 2.61137 2.68182 1.95055 2.59966 1.92027 1.92233 2.98092 2.93274 2.93608 2.93535 2.93124 2.92748 2.09875 2.09177 2.08555 2.08198 2.08387 2.08827 2.08709 2.08743 2.09063 2.08669 2.08939 2.08935 2.08739 2.08923 2.68696 2.68501 2.66331 2.07287 2.66751 2.06409 2.67401 2.07092 2.67217 2.07131 2.06967 2.05122 2.04961 2.22803 1.98889 2.06129 2.07239 2.10296 2.10780 1.89133 1.93708 1.96904 1.90616 1.90770 1.85168 1.97433 1.97739 1.84574 1.90495 1.87827 1.87724 1.86157 1.89475 1.91115 1.94295 1.95262 1.89963 1.93993 1.88885 1.84416 1.93276 1.93519 1.92053 1.95135 1.93942 1.92171 1.88125 1.88515 1.88261 1.94785 1.96609 1.91652 1.88521 1.87240 1.87183 1.91470 1.96872 1.94558 1.87062 1.87354 1.88676 2.16614 1.86122 2.25582 2.19601 1.90667 2.18049 2.04498 2.14797 2.09023 2.09696 2.08691 2.09930 2.08231 2.08736 2.11348 2.10169 2.08427 2.09722 2.11546 2.07604 2.09168 2.07971 2.10104 2.10243 -3.04844 -0.95305 1.11875 -0.41665 2.72162 -2.12755 -0.00156 2.05508 -0.03113 3.11689 3.03575 -0.10940 -0.21591 2.92212 3.08939 -0.05490 0.06185 -3.08244 -3.13741 0.01055 -0.00553 -3.14076 0.86646 3.04633 -1.18500 2.95942 -1.14390 0.90796 -1.24833 0.93154 2.98340 2.81798 0.75393 -1.37583 0.70579 -1.35826 2.79516 -1.31297 2.90617 0.77641 -1.11382 3.06917 0.93202 0.97028 -1.12992 3.01612 3.02461 0.92441 -1.21274 -1.22630 0.87649 2.96124 2.95143 -1.22897 0.85578 0.89813 3.00092 -1.19751 1.06416 -1.06011 3.13815 -1.15443 3.00449 0.91956 3.09647 0.97220 -1.11273 3.04515 0.96129 -1.16523 -1.02119 -3.10505 1.05162 1.01176 -1.07210 3.08456 3.13509 -0.00414 -0.00389 3.14006 -3.13373 0.01748 0.00510 -3.12688 0.00059 -3.13933 3.13981 -0.00011 -0.00308 3.14029 3.12874 -0.01107 0.00146 -3.14025 3.14137 -0.00034 -0.00020 3.14151 3.13959 -0.00188 0.00000 0.00003 0.00003 0.00009 -0.00015 -0.00017 -0.00003 -0.00002 0.00000 -0.00003 -0.00002 -0.00002 -0.00002 0.00006 0.00005 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00013 0.00006 -0.00010 0.00005 0.00005 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00008 -0.00003 -0.00005 -0.00001 0.00000 0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00008 -0.00005 -0.00003 0.00001 -0.00004 0.00003 0.00007 -0.00008 0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 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-0.00008 -0.00034 -0.00013 -0.00017 -0.00024 -0.00020 -0.00020 -0.00005 0.00000 -0.00001 -0.00003 0.00001 0.00001 0.00106 0.00107 0.00105 0.00086 0.00087 0.00084 0.00095 0.00096 0.00093 0.00091 0.00094 0.00090 0.00103 0.00106 0.00102 0.00093 0.00096 0.00092 0.00007 0.00011 0.00009 0.00013 -0.00010 -0.00026 -0.00013 -0.00029 -0.00001 0.00003 -0.00005 -0.00001 0.00007 0.00006 0.00024 0.00023 -0.00004 -0.00002 -0.00008 -0.00006 0.00001 -0.00001 0.00002 0.00000 0.00005 0.00019 0.00005 0.00019 -0.00021 -0.00021 -0.00001 -0.00002 0.00000 -0.00002 -0.00003 -0.00004 -0.00001 0.00003 0.00011 0.00001 -0.00003 -0.00003 -0.00001 0.00000 0.00002 -0.00004 0.00000 -0.00001 -0.00002 -0.00001 -0.00003 -0.00002 -0.00002 -0.00001 -0.00004 -0.00003 0.00004 -0.00003 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00045 0.00009 -0.00008 0.00003 0.00013 -0.00004 -0.00002 0.00005 -0.00005 0.00005 0.00006 -0.00008 -0.00008 0.00010 -0.00005 0.00001 -0.00006 0.00012 -0.00002 0.00000 0.00004 -0.00022 -0.00014 -0.00018 0.00028 0.00020 -0.00006 -0.00004 0.00012 -0.00006 0.00009 -0.00005 0.00021 -0.00006 -0.00009 -0.00002 -0.00007 0.00003 0.00002 0.00000 0.00003 -0.00003 -0.00003 0.00000 0.00007 -0.00008 0.00003 -0.00006 -0.00003 0.00006 0.00029 -0.00038 0.00008 0.00004 -0.00015 0.00011 0.00009 -0.00010 0.00001 -0.00003 0.00000 0.00003 0.00002 -0.00003 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00003 0.00001 -0.00002 0.00002 -0.00170 -0.00201 -0.00197 -0.00058 -0.00089 -0.00072 -0.00086 -0.00088 0.00138 0.00111 0.00066 0.00032 0.00148 0.00115 0.00155 0.00171 0.00070 0.00085 0.00057 0.00031 0.00032 0.00006 0.00057 0.00070 0.00066 0.00047 0.00059 0.00056 0.00066 0.00079 0.00075 0.00018 0.00052 0.00019 0.00020 0.00054 0.00021 0.00017 0.00051 0.00018 0.00037 0.00050 0.00055 0.00029 0.00042 0.00046 0.00021 0.00034 0.00039 -0.00041 -0.00034 -0.00040 -0.00033 -0.00026 -0.00032 -0.00026 -0.00018 -0.00024 0.00164 0.00166 0.00164 0.00158 0.00159 0.00157 0.00153 0.00154 0.00152 0.00162 0.00169 0.00164 0.00165 0.00172 0.00168 0.00169 0.00176 0.00171 0.00025 0.00028 0.00010 0.00013 -0.00026 -0.00053 -0.00010 -0.00037 -0.00003 -0.00001 -0.00005 -0.00003 0.00003 0.00006 0.00030 0.00034 -0.00005 0.00000 -0.00007 -0.00003 0.00005 0.00001 0.00001 -0.00003 2.78871 2.66968 2.81347 2.65077 2.37528 2.38449 2.61136 2.68180 1.95055 2.59964 1.92024 1.92229 2.98091 2.93278 2.93619 2.93535 2.93121 2.92744 2.09874 2.09177 2.08557 2.08195 2.08387 2.08826 2.08707 2.08742 2.09060 2.08667 2.08937 2.08934 2.08735 2.08921 2.68699 2.68498 2.66330 2.07286 2.66753 2.06410 2.67403 2.07091 2.67216 2.07130 2.06967 2.05167 2.04970 2.22795 1.98892 2.06142 2.07236 2.10294 2.10785 1.89128 1.93712 1.96909 1.90608 1.90763 1.85178 1.97428 1.97740 1.84567 1.90507 1.87825 1.87723 1.86161 1.89453 1.91101 1.94277 1.95290 1.89984 1.93987 1.88881 1.84428 1.93270 1.93528 1.92048 1.95156 1.93936 1.92162 1.88123 1.88507 1.88263 1.94787 1.96609 1.91656 1.88518 1.87237 1.87182 1.91477 1.96864 1.94560 1.87056 1.87352 1.88682 2.16643 1.86084 2.25591 2.19605 1.90652 2.18060 2.04508 2.14787 2.09024 2.09694 2.08692 2.09933 2.08233 2.08733 2.11349 2.10170 2.08428 2.09720 2.11544 2.07604 2.09171 2.07972 2.10102 2.10245 -3.05014 -0.95506 1.11677 -0.41722 2.72073 -2.12827 -0.00243 2.05420 -0.02975 3.11801 3.03641 -0.10907 -0.21442 2.92328 3.09095 -0.05319 0.06255 -3.08159 -3.13683 0.01086 -0.00521 -3.14071 0.86703 3.04703 -1.18434 2.95988 -1.14330 0.90852 -1.24767 0.93233 2.98415 2.81816 0.75445 -1.37564 0.70599 -1.35772 2.79537 -1.31280 2.90668 0.77659 -1.11344 3.06967 0.93256 0.97057 -1.12950 3.01658 3.02482 0.92475 -1.21236 -1.22672 0.87615 2.96084 2.95109 -1.22923 0.85546 0.89787 3.00074 -1.19776 1.06581 -1.05845 3.13979 -1.15285 3.00608 0.92113 3.09800 0.97374 -1.11120 3.04676 0.96298 -1.16359 -1.01954 -3.10333 1.05329 1.01345 -1.07034 3.08628 3.13535 -0.00386 -0.00379 3.14019 -3.13399 0.01696 0.00499 -3.12725 0.00056 -3.13934 3.13975 -0.00015 -0.00305 3.14036 3.12904 -0.01073 0.00141 -3.14025 3.14130 -0.00036 -0.00015 3.14151 3.13961 -0.00192 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000168 0.000027 0.006208 0.001289 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.362941e-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 R42 R43 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 16 16 17 17 18 18 19 19 20 20 21 9 14 10 15 14 15 14 16 36 15 37 38 8 9 10 11 12 13 22 23 24 25 26 27 28 29 30 31 32 33 34 35 17 18 19 39 20 40 21 41 21 42 43 1.4757 1.4126 1.4888 1.4026 1.2571 1.2619 1.3819 1.4192 1.0322 1.3757 1.0162 1.0173 1.5774 1.5519 1.5537 1.5533 1.5511 1.5492 1.1106 1.1069 1.1036 1.1017 1.1027 1.1051 1.1044 1.1046 1.1063 1.1042 1.1057 1.1056 1.1046 1.1056 1.4219 1.4208 1.4094 1.0969 1.4116 1.0923 1.415 1.0959 1.4141 1.0961 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 9 10 14 14 16 15 15 37 8 8 8 9 9 10 7 7 7 12 12 13 1 1 1 7 7 23 2 2 2 7 7 25 7 7 7 27 27 28 8 8 8 30 30 31 8 8 8 33 33 34 1 1 3 2 2 4 5 5 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 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 14 15 16 36 36 37 38 38 9 10 11 10 11 11 12 13 22 13 22 22 7 23 24 23 24 24 7 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 3 5 5 4 6 6 17 18 18 19 39 39 20 40 40 21 41 41 21 42 42 20 43 43 117.5263 117.4339 127.6569 113.955 118.1034 118.7392 120.4905 120.7679 108.3653 110.9863 112.8176 109.2148 109.3034 106.0937 113.1206 113.2961 105.7528 109.1454 107.617 107.5577 106.6601 108.5612 109.5008 111.3228 111.8769 108.8409 111.1496 108.2229 105.6625 110.7391 110.8782 110.0382 111.8038 111.1207 110.1058 107.7876 108.0111 107.8655 111.6035 112.6484 109.8088 108.0145 107.2805 107.2477 109.7042 112.7992 111.4733 107.1785 107.3461 108.1032 124.1105 106.64 129.2492 125.8221 109.2441 124.9327 117.169 123.0697 119.7611 120.1472 119.5714 120.2812 119.3076 119.5968 121.0932 120.418 119.4198 120.1621 121.207 118.9483 119.8446 119.1585 120.381 120.4605 -DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 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 14 14 14 9 9 15 15 15 10 10 16 16 36 36 14 14 36 36 37 37 38 38 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 7 7 7 13 13 13 22 22 22 7 7 7 12 12 12 22 22 22 5 5 18 18 5 5 17 17 16 16 39 39 16 16 40 40 17 17 41 41 18 18 42 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 9 9 9 14 14 10 10 10 15 15 14 14 14 14 16 16 16 16 15 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 7 23 24 3 5 7 25 26 4 6 1 3 1 3 17 18 17 18 2 4 2 4 12 13 22 12 13 22 12 13 22 1 23 24 1 23 24 1 23 24 2 25 26 2 25 26 2 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 19 39 19 39 20 40 20 40 21 41 21 41 21 42 21 42 20 43 20 43 19 43 19 -174.663 -54.6057 64.0995 -23.872 155.9372 -121.8995 -0.0896 117.7475 -1.7838 178.5847 173.9359 -6.2681 -12.3706 167.4254 177.0092 -3.1455 3.5439 -176.6109 -179.7602 0.6043 -0.317 -179.9524 49.6445 174.5419 -67.8953 169.5621 -65.5405 52.0223 -71.5239 53.3734 170.9363 161.4583 43.197 -78.8293 40.4386 -77.8226 160.1511 -75.2274 166.5113 44.485 -63.817 175.8504 53.4006 55.5931 -64.7394 172.8107 173.2974 52.9648 -69.4851 -70.262 50.2192 169.6665 169.1042 -70.4146 49.0327 51.459 171.9402 -68.6124 60.972 -60.7398 179.8028 -66.1438 172.1444 52.687 177.4147 55.7029 -63.7545 174.4741 55.0778 -66.7629 -58.5098 -177.9061 60.2533 57.9694 -61.4269 176.7325 179.6277 -0.2372 -0.2229 179.9121 -179.5495 1.0018 0.292 -179.1568 0.0337 -179.8705 179.8977 -0.0066 -0.1765 179.9256 179.2638 -0.6341 0.0836 -179.9229 179.9872 -0.0193 -0.0115 179.995 179.8855 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.1714999999998 AuxInfo=1/0/N:12,13,11,21,19,20,17,18,10,9,8,16,15,14,7,6,5,4,3,2,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,18.1,19.1/rA:43OOO1O1NNCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s2s7;s7;s8;s8;s1s3s5;s2s4s6;s5;s16;s16;s17;s18;s19s20;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s5;s6;s6;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.326427 0.000000 2.293585 3.465105 0.000000 3.647433 2.294757 3.402775 0.000000 2.236043 4.591303 2.361506 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9.557027 7.292561 7.774868 8.768272 10.196287 10.739102 4.957402 6.271059 2.453749 1.409361 2.835022 0.000000 5.782325 7.860593 4.345221 6.354907 3.766598 7.171373 8.184539 9.353180 6.889489 8.142576 8.683497 9.624984 10.725861 4.447752 6.960918 2.444363 2.817624 1.411587 2.439600 0.000000 6.456671 8.239180 5.417127 6.423134 4.257609 7.335381 8.850233 10.085530 7.694138 8.574119 9.348429 10.532816 11.376631 5.250257 7.168060 2.839910 2.451127 2.461821 1.415026 1.414052 0.000000 3.953814 2.584700 5.353570 4.837881 5.849246 4.333669 2.161712 1.110610 2.781037 2.696250 3.517394 2.163855 2.161334 4.986699 3.885554 7.166958 8.029189 7.854416 9.361805 9.213091 9.903453 0.000000 2.107811 2.774157 2.899274 3.984625 3.774582 3.920346 2.209771 2.657702 1.106916 2.942383 3.498990 2.990361 4.170498 2.702324 3.379530 4.997745 6.072873 5.491422 7.333208 6.861860 7.684627 2.471538 0.000000 2.117309 4.011675 2.766258 4.915921 4.074721 5.490941 2.214250 2.957793 1.103625 3.485859 2.681326 2.803230 4.334931 2.783503 4.661576 5.292555 6.494694 5.630885 7.735457 7.030081 7.977175 3.410809 1.797852 0.000000 2.378225 2.110976 4.719891 2.326642 3.791211 3.840973 2.200034 3.542856 2.818800 1.101738 2.659810 4.795268 4.124973 3.636429 2.487480 5.143089 5.617187 6.271939 7.023529 7.551817 7.889886 3.735940 3.408514 3.713734 0.000000 3.754827 2.078222 6.008055 3.537958 5.437465 4.209659 2.202551 2.780219 3.499210 1.102739 2.804053 4.284002 2.769553 5.092423 3.134669 6.806532 7.288912 7.886557 8.691201 9.193527 9.563190 2.949972 3.885690 4.363805 1.806223 0.000000 3.937301 4.107252 5.994203 5.188362 5.967539 6.309395 2.215651 2.965192 3.504848 2.665717 1.105067 3.809697 2.856600 5.306633 5.100549 7.349981 8.070313 8.211735 9.452328 9.571476 10.139984 3.876009 4.380491 3.761779 2.869844 2.539485 0.000000 3.643144 4.686880 5.142477 5.825800 5.796195 6.771474 2.206565 2.797780 2.875396 3.465446 1.104439 2.887375 3.265523 4.806334 5.669496 7.125733 8.105546 7.706627 9.431265 9.092360 9.882100 3.834774 3.801908 2.602614 3.726111 3.770087 1.785119 0.000000 2.661190 4.114840 4.560475 4.565852 4.547437 6.021521 2.193771 3.554355 2.685576 2.786100 1.104620 4.154919 4.136320 3.875033 4.751443 5.861428 6.674112 6.633699 8.008207 7.973194 8.592866 4.338908 3.764412 2.798935 2.509748 3.283628 1.787800 1.785641 0.000000 4.640802 5.086040 5.599364 6.820962 6.818297 7.026416 2.891354 2.212153 3.289939 4.364128 2.965058 1.106314 2.840062 5.610889 6.269243 8.115689 9.235289 8.508667 10.533022 9.906645 10.844957 3.101459 3.647209 2.883979 5.052433 4.634787 3.502493 2.266843 3.851632 0.000000 4.077336 4.496386 4.575253 6.226175 6.024354 6.026149 2.904464 2.223624 2.619564 4.270387 3.704032 1.104231 3.508195 4.766193 5.527906 7.225537 8.402826 7.505766 9.637581 8.871979 9.856602 2.508166 2.452352 2.326747 5.000020 4.818475 4.477886 3.353126 4.405608 1.788533 0.000000 5.424921 5.036188 6.291948 7.133522 7.495635 6.753244 3.561339 2.188814 3.964614 4.759090 4.220618 1.105655 2.702241 6.331043 6.300425 8.773656 9.854828 9.177861 11.144868 10.555617 11.472475 2.518959 3.835745 3.864977 5.686362 4.920828 4.615565 3.834084 5.189569 1.781323 1.779269 0.000000 5.916034 4.501788 7.500108 6.750264 8.007134 6.447448 3.558896 2.185703 4.721637 4.104531 4.117737 2.746880 1.105637 7.128890 5.903283 9.389660 10.212914 10.117952 11.589117 11.506199 12.191631 2.475773 4.757377 5.057060 5.131404 3.701192 3.928710 4.164218 5.196690 3.184172 3.736526 2.456494 0.000000 5.157247 3.457855 7.140298 5.487411 7.135521 5.559538 2.865709 2.224007 4.317388 2.827146 3.353359 3.513726 1.104600 6.493343 4.800176 8.536574 9.182929 9.457266 10.584283 10.821074 11.343575 2.544230 4.549264 4.910784 3.770236 2.110538 2.908195 3.840740 4.296548 3.865083 4.397809 3.733797 1.778760 0.000000 5.331187 4.610537 7.099464 6.500651 7.521561 6.822070 2.937013 2.208191 4.293790 3.659050 2.812192 2.788202 1.105575 6.650355 5.948611 8.934916 9.761664 9.689938 11.156244 11.093759 11.773968 3.097425 4.741300 4.484973 4.453951 3.253067 2.419895 2.786897 3.893656 2.652389 3.841999 3.035937 1.781462 1.789239 0.000000 2.256480 3.719607 3.220349 2.041974 1.032188 3.747791 4.341808 5.695425 3.637885 3.813134 4.926031 6.523213 6.784951 2.033041 2.886190 2.111749 2.579970 3.405466 3.985797 4.555604 4.800705 5.612854 3.881665 4.333348 3.096894 4.772669 5.571513 5.709601 4.321175 6.860853 6.189856 7.492403 7.681533 6.627450 7.190713 0.000000 4.705138 3.212508 5.597679 2.590873 4.341936 1.016163 5.486587 6.059869 5.183463 4.509087 6.758170 7.143994 6.945475 4.794352 2.066248 4.920035 4.924154 5.942377 5.941476 6.801257 6.814695 5.326144 4.671322 6.201633 4.525415 5.090048 7.155163 7.609877 6.728093 7.946399 6.888093 7.710425 7.463591 6.545646 7.806520 3.810873 0.000000 4.630350 2.396319 5.690146 3.238468 5.049812 1.017252 4.677483 4.830640 4.585859 3.883930 6.125690 5.900509 5.650350 5.028852 2.085043 5.926751 6.256809 6.830847 7.386637 7.874156 8.133863 3.927120 3.906157 5.607103 4.329806 4.338741 6.481989 6.878376 6.380174 6.818236 5.735798 6.296860 5.996299 5.320101 6.623814 4.594642 1.767763 0.000000 4.569258 5.623751 4.931485 3.398548 2.629393 4.898938 6.634457 7.969100 5.955737 5.898271 7.142389 8.838965 8.989780 4.008463 4.434729 2.182746 1.096913 3.450497 2.179125 3.914529 3.445958 7.793951 6.094692 6.602366 5.087395 6.718829 7.683701 7.956530 6.431626 9.191857 8.465606 9.785240 9.877868 8.705490 9.416904 2.332146 4.467357 5.874756 0.000000 4.156662 6.570816 2.272068 5.613880 2.745221 6.350355 6.455220 7.526937 5.032455 6.727903 6.962181 7.613349 8.962961 2.753447 5.994745 2.178268 3.446466 1.092267 3.927215 2.185893 3.454701 7.470629 5.022987 5.008546 6.298561 7.822970 7.948709 7.226267 6.362725 7.856221 6.813175 8.541470 9.703590 9.211066 9.287336 3.764888 6.280041 6.907305 4.349068 0.000000 6.781515 8.003442 6.477186 5.826224 4.592588 6.939423 9.007742 10.313179 8.145833 8.369200 9.496374 11.052615 11.419662 5.896058 6.756319 3.443157 2.169005 3.930882 1.095882 3.436524 2.182099 10.093115 8.193921 8.657166 7.576092 9.212629 10.099379 10.226102 8.724618 11.403679 10.546522 11.993875 12.280539 11.176646 11.850712 4.668766 6.287482 7.863609 2.500787 5.023053 0.000000 6.510020 8.697943 4.774111 7.342390 4.656426 8.034270 8.878012 9.978809 7.498831 8.974387 9.361117 10.103082 11.401699 5.124732 7.871068 3.433479 3.913702 2.166047 3.434742 1.096088 2.177978 9.850088 7.434786 7.513780 8.436773 10.047652 10.301885 9.668514 8.671848 10.359945 9.276811 11.007446 12.144984 11.577642 11.750215 5.522788 7.686018 8.667687 5.010600 2.506333 4.345958 0.000000 7.549716 9.295834 6.432151 7.442676 5.352720 8.289745 9.944786 11.171402 8.776977 9.658007 10.433426 11.598728 12.468514 6.329531 8.190780 3.935130 3.444162 3.452830 2.183895 2.183866 1.095224 10.973011 8.746524 9.037211 8.965193 10.638591 11.222563 10.955954 9.662640 11.910716 10.898757 12.529579 13.276650 12.430477 12.868896 5.876291 7.703792 9.080701 4.351904 4.359499 2.519559 2.514746 0.000000 0.6166941 0.1498245 0.1323829 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= 245 245 245 245 245 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 73660 LenC2= 12456 LenP2D= 38939. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 8.91D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 244 244 244 244 244 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -993.441716384045 -993.407055597541 0.034660786504 -993.801815507223 -0.394759909681 -993.852356289423 -0.050540782200 -993.959316268947 -0.106959979524 -993.962858312457 -0.003542043510 -993.963296032914 -0.000437720457 -993.963370529104 -0.000074496189 -993.963383786968 -0.000013257865 -993.963625332385 -0.000241545416 -993.963629476699 -0.000004144315 -993.963627742440 0.000001734260 -993.963629969185 -0.000002226745 -993.963630037587 -0.000000068403 -993.963630040621 -0.000000003034 -993.963630040725 -0.000000000104 -993.963630040772 -0.000000000047 -993.963630040759 0.000000000014 -993.963630041 18 9.900316541709e+02 -5.852018816333e+03 2.102756273081e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 215232 IEndB= 215232 NGot= 402653184 MDV= 402519363 LenX= 402519363 LenY= 402454406 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. -4.55473549e-01 7.14683948e-01 5.82810626e-03 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 8 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 1 1 1 1 -0.000626581 0.002572003 -0.010658289 -0.006887488 0.002813798 0.009025591 0.000529440 -0.017282487 0.059670992 0.042258937 -0.020048472 -0.041262098 0.004947426 -0.008024090 0.011078533 0.007998637 0.004351367 -0.003641502 -0.002488608 -0.000853854 0.000721408 0.000174685 -0.005444489 0.007207246 -0.003275453 0.002497262 -0.002588588 -0.001087104 0.003798433 -0.001082709 0.000995263 0.003026499 -0.004704820 -0.001497645 0.002573408 0.004064021 -0.003201837 -0.003437743 0.000208624 0.015088565 0.012811818 -0.059793753 -0.030323293 0.001483078 0.047303886 -0.016859305 0.011320119 -0.010482033 -0.001479878 0.000577400 0.000987683 -0.007155258 0.001546198 0.011532200 0.007045141 -0.001791135 -0.008736360 0.002862748 -0.002824091 0.006992571 0.009836568 -0.005274494 0.002930931 -0.000392233 0.004850591 -0.006750010 0.000114935 0.001802145 -0.002399927 -0.006558422 -0.000106239 0.002198310 -0.002903716 0.000289611 0.001662866 0.001836232 0.004213838 -0.005578862 -0.004087578 -0.003422754 -0.003619784 -0.001086209 0.005346025 0.000304093 0.003175860 -0.001030511 -0.000797063 0.000138848 0.004266357 -0.004869233 0.004764244 0.002144917 0.004256249 -0.005313892 -0.000237872 0.002203608 -0.004317201 0.000811649 0.004107505 -0.001628057 -0.004240685 -0.001642419 -0.000557203 0.004495298 -0.005123469 -0.002234028 0.000407256 0.004643136 0.003757635 -0.006527963 -0.002405689 -0.007960947 0.004126523 0.002154025 -0.002615522 0.002372212 -0.005872940 0.000768791 0.000173126 -0.002748198 0.002586258 -0.000721902 -0.002982067 0.000711625 -0.000928026 0.003599045 0.004945618 -0.002474124 0.000887291 0.059793753 0.011641071 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -993.982281756676 -993.982307477904 -0.000025721228 -993.982306950650 0.000000527254 -993.982307649015 -0.000000698365 -993.982307671501 -0.000000022486 -993.982307676405 -0.000000004904 -993.982307676631 -0.000000000226 -993.982307676643 -0.000000000012 -993.982307677 8 9.891376626298e+02 -5.792976791717e+03 2.073765470399e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 215232 IEndB= 215232 NGot= 402653184 MDV= 402519363 LenX= 402519363 LenY= 402454406 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 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 -18.806482 -18.790042 -18.756580 -18.743611 -14.037900 -14.030285 -10.062277 -10.040553 -9.951001 -9.950158 -9.947561 -9.927413 -9.910911 -9.901441 -9.900277 -9.898706 -9.895241 -9.892207 -9.889513 -9.887826 -9.887665 -1.013578 -1.000207 -0.934716 -0.921880 -0.860321 -0.848311 -0.766840 -0.759056 -0.695057 -0.676261 -0.668585 -0.647008 -0.631787 -0.614893 -0.577816 -0.559552 -0.552315 -0.541054 -0.518047 -0.506480 -0.488238 -0.481440 -0.466853 -0.466410 -0.440235 -0.432052 -0.425080 -0.415455 -0.402723 -0.398459 -0.393675 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0.490637 0.496621 0.498458 0.520964 0.525728 0.542684 0.549119 0.576618 0.589723 0.600827 0.603419 0.617790 0.627348 0.631895 0.640856 0.662612 0.676265 0.695351 0.702122 0.718112 0.765949 0.781411 0.793061 0.794512 0.813332 0.835560 0.851049 0.882803 0.889751 0.902698 0.909258 0.912848 0.921184 0.921849 0.938538 0.956433 0.965985 0.970265 0.981678 0.992649 1.001591 1.010444 1.028253 1.034243 1.051898 1.063438 1.087503 1.092910 1.111397 1.119266 1.122414 1.133594 1.158698 1.162823 1.190390 1.198966 1.204476 1.212412 1.239478 1.262211 1.276807 1.296862 1.324277 1.338348 1.355515 1.382650 1.411402 1.421754 1.465296 1.510030 1.669218 1.691064 1.743966 1.841592 22.296733 22.339918 22.405277 22.462276 22.552933 22.565466 22.580572 22.595958 22.624053 22.640421 22.655793 22.672713 22.682906 22.691254 22.777904 31.433774 31.525882 41.505867 41.525903 41.548882 41.564385 29.116210 29.115675 29.117625 29.117432 22.045946 22.043895 15.960955 15.958750 15.957652 15.958102 15.957246 15.959261 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57.408918 57.394623 57.394685 57.410173 57.408486 57.406034 57.401112 57.399183 57.396723 57.391757 57.399926 57.390536 57.395932 57.379724 57.381060 80.074102 80.071978 105.849712 105.845671 105.846176 105.840113 9.891376626298D+02 PT14253.300S 2017-11-17T17:04:33.000+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 40 41 42 43 O 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 H H H H -0.314569 -0.298092 -0.259103 -0.256465 -0.479019 -0.595289 0.410505 -0.045136 -0.417230 -0.426624 -0.807610 -0.769597 -0.766592 0.281838 0.300399 0.502215 -0.456955 -0.352480 -0.195863 -0.225906 -0.260776 0.233378 0.262601 0.237934 0.268016 0.222779 0.227786 0.216873 0.245205 0.211352 0.234353 0.220946 0.220586 0.225790 0.224476 0.324635 0.325587 0.319211 0.230390 0.294301 0.227985 0.227490 0.230674 0.00000 -14.03028 -10.06228 -10.04055 -9.95100 -9.95016 -9.94756 -9.92741 -9.91091 -9.90144 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41.54888 41.56439 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 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 -18.80648 -18.79004 -18.75658 -18.74361 -14.03790 -14.03028 -10.06228 -10.04055 -9.95100 -9.95016 -9.94756 -9.92741 -9.91091 -9.90144 -9.90028 -9.89871 -9.89524 -9.89221 -9.88951 -9.88783 -9.88766 -1.01358 -1.00021 -0.93472 -0.92188 -0.86032 -0.84831 -0.76684 -0.75906 -0.69506 -0.67626 -0.66858 -0.64701 -0.63179 -0.61489 -0.57782 -0.55955 -0.55231 -0.54105 -0.51805 -0.50648 -0.48824 -0.48144 -0.46685 -0.46641 -0.44023 -0.43205 -0.42508 -0.41545 -0.40272 -0.39846 -0.39367 -0.38508 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30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 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1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13234 0.85937 0.94196 0.90357 0.97587 1.28021 1.17817 0.18883 0.46111 0.40821 1.13234 0.85938 0.94395 0.89413 1.13542 1.10977 1.18478 0.32279 0.31922 0.40076 1.13252 0.85919 0.97349 0.85420 1.24663 1.09128 1.04646 0.42558 0.32907 0.30888 1.13247 0.85927 0.96536 0.85998 1.09363 1.20003 1.10363 0.32712 0.44113 0.33854 1.15908 0.83114 0.81985 0.75543 0.98823 1.04248 1.10632 0.15896 0.26123 0.35430 1.15907 0.83137 0.82375 0.71225 1.05228 1.07404 1.03091 0.29326 0.35062 0.28394 1.17439 0.81395 0.72650 0.50699 0.86109 0.84880 0.85581 -0.02718 -0.05598 -0.06620 1.17436 0.81411 0.72128 0.57774 0.84175 0.88830 0.86990 0.04430 0.06151 0.07275 1.17443 0.81407 0.74328 0.66858 0.74476 0.94353 0.89171 0.02786 0.20225 0.13520 1.17444 0.81401 0.74303 0.67983 0.99341 0.78371 0.79965 0.21549 0.06178 0.11381 1.17422 0.81426 0.72015 0.73682 0.93245 0.89529 0.88594 0.24642 0.20145 0.18000 1.17425 0.81429 0.72197 0.71545 0.92206 0.88008 0.90380 0.23011 0.15938 0.22033 1.17425 0.81429 0.72284 0.71094 0.87960 0.92000 0.90630 0.17255 0.24341 0.20343 1.17450 0.81428 0.79751 0.16416 0.81190 0.83945 0.81967 0.11180 0.12897 0.10862 1.17457 0.81440 0.80377 0.13271 0.80948 0.80132 0.83792 0.11024 0.10681 0.07612 1.17440 0.81413 0.76729 0.30232 0.80947 0.89626 0.86263 -0.07601 -0.04939 0.03460 1.17434 0.81412 0.74771 0.55147 0.91620 0.86584 0.84449 0.14689 0.16261 0.22565 1.17434 0.81411 0.75079 0.54669 0.90564 0.88989 0.83192 0.04313 0.20470 0.19396 1.17442 0.81416 0.75654 0.51299 0.90131 0.87610 0.82484 0.00106 0.17002 0.16459 1.17442 0.81412 0.75585 0.53001 0.90857 0.86567 0.82647 0.04180 0.09909 0.19735 1.17440 0.81420 0.75302 0.52632 0.92170 0.86187 0.82535 0.15673 0.08268 0.14431 0.51508 0.26257 0.51397 0.25866 0.51436 0.24502 0.50567 0.22465 0.51702 0.26570 0.51170 0.26699 0.51099 0.26878 0.50830 0.24537 0.51098 0.27932 0.51436 0.24810 0.51039 0.27491 0.51057 0.27345 0.51394 0.26621 0.51154 0.26519 0.47188 0.14212 0.48699 0.16925 0.48687 0.17457 0.51445 0.24492 0.50776 0.19746 0.51633 0.25999 0.51611 0.26051 0.51603 0.25811 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O 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 H H H H -0.329642 -0.302541 -0.267298 -0.321161 -0.477018 -0.611468 0.361836 -0.066013 -0.345663 -0.379158 -0.787002 -0.741712 -0.747602 0.229141 0.332632 0.464298 -0.449319 -0.355180 -0.196029 -0.213358 -0.260574 0.222351 0.227374 0.240617 0.269678 0.217280 0.221306 0.220237 0.246324 0.209695 0.237539 0.214698 0.215974 0.219845 0.223263 0.386006 0.343754 0.338569 0.240622 0.294781 0.223677 0.223379 0.225862 0.00000 -1.50420612e+00 -9.26477112e-01 2.38065017e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.8233 -2.3549 0.6051 4.5309 -114.5379 -118.1380 -125.7106 -5.9443 -1.6171 -7.6827 4.9243 1.3242 -6.2484 -5.9443 -1.6171 -7.6827 29.6821 -84.2309 6.3627 -7.5493 -23.3526 17.0559 -13.8026 -23.6437 16.1594 19.5455 -7979.4493 -1916.1923 -743.6676 672.6618 -184.0512 785.8151 -129.0320 -313.0502 -58.4827 -1685.5431 -1505.0778 -452.8843 48.5109 -157.2125 296.8514 0 -993.9823077 8.224E-9 4.153E-5 3.6610702,0.9844781,-4.6455484,-4.4194156,-1.2022633,-5.7119363 C01 [X(C15H22N2O4)] -1.5042061 -0.9264771 0.238065 @ -0.000002504 -0.000044771 0.000104817 -0.000038705 0.000047588 0.000029714 0.000005469 -0.000125808 -0.000092017 -0.000121192 0.000002914 0.000116241 -0.000052193 -0.000033413 0.000017508 -0.000025140 0.000021339 0.000010332 -0.000040225 0.000018117 -0.000008564 -0.000006281 -0.000002872 -0.000004189 -0.000041115 0.000025356 -0.000023044 -0.000018185 -0.000036642 0.000007249 -0.000019250 0.000018941 0.000008689 0.000011983 -0.000000124 0.000000237 0.000002522 -0.000009623 -0.000005193 0.000119425 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0.000004938 0.000000728 -0.000003792 -0.000002069 -0.000002937 -0.000000791 0.000001083 -0.000002596 -0.000004700 272.1714999999998 AuxInfo=1/0/N:12,13,11,21,19,20,17,18,10,9,8,16,15,14,7,6,5,4,3,2,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,18.1,19.1/rA:43OOO1O1NNCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s2s7;s7;s8;s8;s1s3s5;s2s4s6;s5;s16;s16;s17;s18;s19s20;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s5;s6;s6;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000213067 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C15H22N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 272.1714999999998 0 1 AuxInfo=1/0/N:12,13,11,21,19,20,17,18,10,9,8,16,15,14,7,6,5,4,3,2,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,18.1,19.1/rA:43OOO1O1NNCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s2s7;s7;s8;s8;s1s3s5;s2s4s6;s5;s16;s16;s17;s18;s19s20;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s5;s6;s6;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17049.inp" -scrdir="/scratch/" chk=000213067-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 000213067 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 16 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 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 0 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000222 0.000071 0.077374 0.020779 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.002701e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1736.0914180970 254 592 254 79 79 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 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.1714999999998 AuxInfo=1/0/N:12,13,11,21,19,20,17,18,10,9,8,16,15,14,7,6,5,4,3,2,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,18.1,19.1/rA:43OOO1O1NNCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s2s7;s7;s8;s8;s1s3s5;s2s4s6;s5;s16;s16;s17;s18;s19s20;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s5;s6;s6;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.047466 0.000000 2.359533 4.908617 0.000000 3.010525 2.373120 4.678767 0.000000 2.241229 4.304377 2.384930 2.969535 0.000000 4.165017 2.265346 5.307054 2.339461 4.298096 0.000000 2.428861 2.509922 4.354597 3.995585 4.603836 4.602997 0.000000 3.790007 3.057092 5.324544 5.116113 5.909744 5.081386 1.577434 0.000000 1.475696 2.923088 2.853497 3.908118 3.582116 4.437768 1.551940 2.537611 0.000000 2.678775 1.488798 4.917341 2.843032 4.398332 3.650466 1.553704 2.580276 2.531728 0.000000 3.046884 3.824836 4.952177 4.847681 5.173060 5.935889 1.553318 2.607970 2.532805 2.482906 0.000000 4.392512 4.397503 5.344996 6.315659 6.509685 6.208950 2.610732 1.551144 2.939663 3.966567 3.250901 0.000000 5.025273 3.816298 6.786045 5.919288 7.144895 5.940991 2.611715 1.549154 3.942565 3.156450 3.072720 2.526284 0.000000 1.412634 4.037392 1.257059 3.508242 1.381878 4.497331 3.756543 4.959807 2.469828 3.997693 4.364082 5.332845 6.312679 0.000000 3.140221 1.402627 4.760569 1.261927 3.594284 1.375679 3.580822 4.375376 3.573668 2.471453 4.753520 5.605124 5.205038 3.759559 0.000000 3.627543 5.572298 3.050060 3.977230 1.419158 5.135311 6.013007 7.282768 4.910558 5.785452 6.549784 7.805143 8.549776 2.513920 4.676594 0.000000 4.619406 6.084449 4.442330 4.069077 2.424567 5.349144 6.885398 8.196849 5.981882 6.369273 7.403291 8.897452 9.347559 3.747614 4.966432 1.421877 0.000000 4.392784 6.600508 2.984390 5.278036 2.496670 6.155294 6.787588 7.956943 5.481198 6.818000 7.303292 8.231667 9.332486 3.040872 5.821276 1.420848 2.458905 0.000000 5.957357 7.437094 5.445853 5.403737 3.724569 6.499677 8.266259 9.557027 7.292561 7.774869 8.768273 10.196287 10.739102 4.957402 6.271059 2.453749 1.409361 2.835023 0.000000 5.782324 7.860592 4.345220 6.354907 3.766598 7.171372 8.184539 9.353179 6.889488 8.142576 8.683497 9.624984 10.725860 4.447752 6.960917 2.444362 2.817624 1.411587 2.439600 0.000000 6.456670 8.239179 5.417127 6.423134 4.257609 7.335381 8.850233 10.085529 7.694137 8.574118 9.348429 10.532816 11.376631 5.250257 7.168060 2.839910 2.451127 2.461821 1.415027 1.414052 0.000000 3.953814 2.584700 5.353570 4.837880 5.849247 4.333669 2.161712 1.110609 2.781037 2.696250 3.517393 2.163855 2.161334 4.986700 3.885554 7.166958 8.029189 7.854416 9.361805 9.213091 9.903453 0.000000 2.107812 2.774157 2.899274 3.984625 3.774582 3.920345 2.209771 2.657702 1.106916 2.942383 3.498990 2.990360 4.170498 2.702325 3.379530 4.997746 6.072873 5.491422 7.333209 6.861859 7.684627 2.471538 0.000000 2.117309 4.011675 2.766258 4.915920 4.074722 5.490940 2.214249 2.957792 1.103625 3.485858 2.681326 2.803229 4.334931 2.783502 4.661575 5.292556 6.494694 5.630885 7.735458 7.030081 7.977175 3.410809 1.797852 0.000000 2.378225 2.110975 4.719891 2.326643 3.791211 3.840973 2.200034 3.542855 2.818799 1.101738 2.659809 4.795267 4.124973 3.636429 2.487480 5.143090 5.617187 6.271939 7.023530 7.551817 7.889886 3.735939 3.408514 3.713734 0.000000 3.754828 2.078221 6.008055 3.537958 5.437465 4.209658 2.202552 2.780219 3.499210 1.102740 2.804053 4.284002 2.769553 5.092423 3.134669 6.806532 7.288912 7.886557 8.691201 9.193527 9.563190 2.949972 3.885690 4.363805 1.806223 0.000000 3.937301 4.107252 5.994203 5.188362 5.967540 6.309395 2.215651 2.965192 3.504848 2.665717 1.105067 3.809697 2.856601 5.306632 5.100549 7.349981 8.070313 8.211735 9.452328 9.571475 10.139984 3.876009 4.380491 3.761779 2.869843 2.539486 0.000000 3.643144 4.686880 5.142476 5.825800 5.796195 6.771474 2.206564 2.797780 2.875396 3.465445 1.104439 2.887375 3.265524 4.806334 5.669495 7.125733 8.105545 7.706626 9.431265 9.092360 9.882099 3.834775 3.801908 2.602614 3.726110 3.770087 1.785118 0.000000 2.661190 4.114839 4.560475 4.565852 4.547438 6.021521 2.193771 3.554355 2.685576 2.786099 1.104620 4.154919 4.136320 3.875032 4.751443 5.861428 6.674112 6.633698 8.008208 7.973193 8.592866 4.338908 3.764412 2.798934 2.509748 3.283628 1.787800 1.785640 0.000000 4.640802 5.086040 5.599363 6.820961 6.818297 7.026415 2.891354 2.212153 3.289939 4.364128 2.965058 1.106315 2.840062 5.610888 6.269243 8.115689 9.235289 8.508666 10.533022 9.906644 10.844956 3.101459 3.647209 2.883978 5.052433 4.634787 3.502493 2.266843 3.851632 0.000000 4.077336 4.496387 4.575253 6.226175 6.024355 6.026149 2.904464 2.223624 2.619565 4.270387 3.704032 1.104231 3.508195 4.766194 5.527906 7.225537 8.402826 7.505766 9.637582 8.871979 9.856602 2.508166 2.452352 2.326747 5.000020 4.818475 4.477885 3.353126 4.405608 1.788533 0.000000 5.424921 5.036188 6.291949 7.133522 7.495635 6.753244 3.561339 2.188815 3.964615 4.759090 4.220618 1.105655 2.702241 6.331044 6.300425 8.773656 9.854828 9.177861 11.144869 10.555617 11.472475 2.518959 3.835746 3.864976 5.686361 4.920828 4.615564 3.834084 5.189569 1.781323 1.779269 0.000000 5.916034 4.501788 7.500108 6.750264 8.007134 6.447448 3.558896 2.185703 4.721638 4.104530 4.117737 2.746880 1.105636 7.128890 5.903283 9.389660 10.212914 10.117952 11.589117 11.506199 12.191631 2.475772 4.757376 5.057060 5.131404 3.701192 3.928710 4.164218 5.196690 3.184172 3.736526 2.456494 0.000000 5.157247 3.457855 7.140299 5.487411 7.135522 5.559538 2.865710 2.224008 4.317389 2.827146 3.353359 3.513726 1.104600 6.493343 4.800177 8.536575 9.182929 9.457266 10.584283 10.821074 11.343576 2.544229 4.549264 4.910784 3.770236 2.110539 2.908196 3.840741 4.296548 3.865084 4.397809 3.733797 1.778759 0.000000 5.331187 4.610537 7.099465 6.500651 7.521561 6.822070 2.937013 2.208191 4.293791 3.659050 2.812192 2.788202 1.105575 6.650355 5.948612 8.934917 9.761664 9.689938 11.156244 11.093759 11.773968 3.097425 4.741301 4.484973 4.453951 3.253068 2.419895 2.786897 3.893657 2.652389 3.842000 3.035937 1.781462 1.789239 0.000000 2.256480 3.719607 3.220349 2.041974 1.032188 3.747792 4.341809 5.695425 3.637885 3.813134 4.926031 6.523213 6.784951 2.033041 2.886190 2.111749 2.579969 3.405466 3.985797 4.555604 4.800704 5.612854 3.881666 4.333348 3.096895 4.772669 5.571513 5.709601 4.321175 6.860853 6.189857 7.492403 7.681533 6.627451 7.190713 0.000000 4.705138 3.212508 5.597679 2.590872 4.341936 1.016163 5.486588 6.059869 5.183463 4.509087 6.758170 7.143994 6.945475 4.794352 2.066248 4.920035 4.924154 5.942377 5.941477 6.801257 6.814695 5.326144 4.671322 6.201633 4.525415 5.090048 7.155163 7.609877 6.728093 7.946399 6.888093 7.710425 7.463591 6.545646 7.806521 3.810874 0.000000 4.630350 2.396319 5.690147 3.238467 5.049812 1.017252 4.677483 4.830639 4.585859 3.883929 6.125690 5.900509 5.650349 5.028852 2.085043 5.926751 6.256809 6.830848 7.386637 7.874156 8.133863 3.927120 3.906157 5.607103 4.329806 4.338740 6.481989 6.878376 6.380174 6.818236 5.735798 6.296860 5.996299 5.320101 6.623814 4.594642 1.767763 0.000000 4.569258 5.623751 4.931484 3.398549 2.629392 4.898938 6.634458 7.969099 5.955736 5.898271 7.142389 8.838965 8.989780 4.008463 4.434729 2.182746 1.096913 3.450497 2.179125 3.914529 3.445957 7.793951 6.094692 6.602366 5.087395 6.718829 7.683701 7.956530 6.431626 9.191857 8.465606 9.785240 9.877868 8.705491 9.416904 2.332146 4.467358 5.874756 0.000000 4.156662 6.570816 2.272068 5.613879 2.745220 6.350355 6.455220 7.526936 5.032455 6.727902 6.962181 7.613349 8.962960 2.753446 5.994744 2.178267 3.446465 1.092266 3.927215 2.185892 3.454701 7.470629 5.022987 5.008546 6.298561 7.822970 7.948709 7.226267 6.362724 7.856220 6.813175 8.541470 9.703589 9.211066 9.287336 3.764887 6.280041 6.907305 4.349067 0.000000 6.781515 8.003442 6.477187 5.826224 4.592589 6.939424 9.007742 10.313179 8.145833 8.369200 9.496375 11.052615 11.419663 5.896058 6.756319 3.443157 2.169005 3.930883 1.095882 3.436524 2.182099 10.093116 8.193922 8.657167 7.576093 9.212629 10.099379 10.226102 8.724618 11.403679 10.546523 11.993876 12.280540 11.176646 11.850713 4.668766 6.287483 7.863609 2.500787 5.023053 0.000000 6.510019 8.697942 4.774111 7.342390 4.656425 8.034270 8.878012 9.978808 7.498831 8.974386 9.361117 10.103082 11.401698 5.124732 7.871067 3.433479 3.913702 2.166047 3.434743 1.096088 2.177978 9.850088 7.434786 7.513780 8.436773 10.047651 10.301885 9.668513 8.671847 10.359944 9.276811 11.007446 12.144984 11.577642 11.750215 5.522787 7.686017 8.667687 5.010599 2.506333 4.345959 0.000000 7.549716 9.295834 6.432151 7.442676 5.352720 8.289745 9.944786 11.171402 8.776977 9.658007 10.433426 11.598728 12.468514 6.329532 8.190780 3.935130 3.444162 3.452830 2.183896 2.183866 1.095224 10.973011 8.746524 9.037212 8.965194 10.638591 11.222563 10.955953 9.662640 11.910716 10.898757 12.529580 13.276650 12.430477 12.868897 5.876291 7.703792 9.080701 4.351904 4.359499 2.519559 2.514746 0.000000 C15H22N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.1714999999998 AuxInfo=1/0/N:12,13,11,21,19,20,17,18,10,9,8,16,15,14,7,6,5,4,3,2,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,18.1,19.1/rA:43OOO1O1NNCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s2s7;s7;s8;s8;s1s3s5;s2s4s6;s5;s16;s16;s17;s18;s19s20;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s5;s6;s6;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6166942 0.1498246 0.1323829 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= 73660 LenC2= 12456 LenP2D= 38939. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 8.91D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 244 244 244 244 244 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -993.475293023196 -993.366663521015 0.108629502181 -993.786795776443 -0.420132255429 -993.860491792638 -0.073696016195 -993.974990658728 -0.114498866090 -993.981134460427 -0.006143801698 -993.982101007496 -0.000966547070 -993.982220076904 -0.000119069408 -993.982264848982 -0.000044772077 -993.982249419540 0.000015429442 -993.982253221943 -0.000003802403 -993.982251600516 0.000001621427 -993.982253684760 -0.000002084244 -993.982253748726 -0.000000063965 -993.982253752138 -0.000000003412 -993.982253752238 -0.000000000101 -993.982253752254 -0.000000000016 -993.982253752263 -0.000000000009 -993.982253752 18 9.891379022426e+02 -5.792977095400e+03 2.073765521309e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 215656 IEndB= 215656 NGot= 402653184 MDV= 402518939 LenX= 402518939 LenY= 402453982 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 402652496 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= 132 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= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.38D-14 1.00D-09 XBig12= 3.97D+02 1.34D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.38D-14 1.00D-09 XBig12= 9.95D+01 2.54D+00. 129 vectors produced by pass 2 Test12= 1.38D-14 1.00D-09 XBig12= 4.19D-01 8.42D-02. 129 vectors produced by pass 3 Test12= 1.38D-14 1.00D-09 XBig12= 1.96D-04 1.10D-03. 79 vectors produced by pass 4 Test12= 1.38D-14 1.00D-09 XBig12= 3.89D-08 2.02D-05. 6 vectors produced by pass 5 Test12= 1.38D-14 1.00D-09 XBig12= 2.78D-12 1.43D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.00D-09 XBig12= 1.03D-15 2.83D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 604 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 275.496 16.066 169.718 -2.035 13.950 138.972 418.011 28.469 310.368 3.085 51.869 256.645 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5413.200S 2017-11-17T17:27:18.000+01:00 -18.80647 -18.79004 -18.75658 -18.74362 -14.03790 -14.03030 -10.06227 -10.04056 -9.95099 -9.95016 -9.94757 -9.92740 -9.91090 -9.90145 -9.90028 -9.89871 -9.89525 -9.89221 -9.88949 -9.88782 -9.88767 -1.01358 -1.00021 -0.93471 -0.92188 -0.86033 -0.84831 -0.76684 -0.75905 -0.69506 -0.67626 -0.66859 -0.64700 -0.63178 -0.61489 -0.57782 -0.55955 -0.55232 -0.54105 -0.51805 -0.50648 -0.48824 -0.48144 -0.46685 -0.46641 -0.44023 -0.43205 -0.42508 -0.41544 -0.40272 -0.39846 -0.39368 -0.38508 -0.38425 -0.37993 -0.37205 -0.36315 -0.35827 -0.35496 -0.34471 -0.33535 -0.33392 -0.32694 -0.31741 -0.31397 -0.31213 -0.30582 -0.29619 -0.28984 -0.28316 -0.27332 -0.26654 -0.25306 -0.24927 -0.24355 -0.23852 -0.22111 -0.21852 -0.18645 -0.03775 -0.03032 -0.02022 0.01296 0.02811 0.05562 0.06636 0.07477 0.09445 0.09646 0.09971 0.10301 0.10855 0.11323 0.11358 0.12321 0.12681 0.13269 0.13763 0.13847 0.14056 0.14482 0.14620 0.15053 0.15884 0.16566 0.17022 0.17622 0.17953 0.18221 0.18840 0.19412 0.19902 0.20274 0.21353 0.22536 0.22691 0.23090 0.23716 0.24661 0.25198 0.25908 0.26974 0.27208 0.27474 0.28038 0.28835 0.29177 0.29731 0.29925 0.30308 0.31297 0.31429 0.32765 0.33153 0.33983 0.34158 0.35309 0.35529 0.36374 0.36602 0.37122 0.38243 0.38509 0.39159 0.39683 0.40221 0.40496 0.41198 0.41871 0.42055 0.43039 0.43940 0.44313 0.44505 0.44659 0.46373 0.47051 0.47579 0.48451 0.49064 0.49661 0.49849 0.52098 0.52574 0.54273 0.54915 0.57662 0.58970 0.60083 0.60342 0.61778 0.62735 0.63193 0.64087 0.66265 0.67626 0.69537 0.70213 0.71811 0.76600 0.78141 0.79307 0.79452 0.81335 0.83558 0.85098 0.88279 0.88977 0.90268 0.90924 0.91285 0.92117 0.92186 0.93855 0.95643 0.96599 0.97025 0.98168 0.99266 1.00158 1.01043 1.02825 1.03425 1.05192 1.06343 1.08751 1.09289 1.11139 1.11927 1.12241 1.13358 1.15870 1.16283 1.19039 1.19896 1.20447 1.21241 1.23948 1.26222 1.27680 1.29684 1.32430 1.33835 1.35549 1.38263 1.41137 1.42173 1.46530 1.51002 1.66923 1.69110 1.74397 1.84162 22.29673 22.33992 22.40528 22.46229 22.55293 22.56546 22.58058 22.59597 22.62406 22.64041 22.65580 22.67272 22.68290 22.69127 22.77790 31.43377 31.52587 41.50587 41.52591 41.54888 41.56438 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O 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 H H H H -0.329695 -0.302661 -0.267251 -0.321240 -0.477023 -0.611467 0.362065 -0.066007 -0.345781 -0.378950 -0.787156 -0.741830 -0.747621 0.229152 0.332832 0.464242 -0.449275 -0.355183 -0.196036 -0.213363 -0.260529 0.222350 0.227399 0.240641 0.269572 0.217276 0.221309 0.220232 0.246333 0.209713 0.237563 0.214723 0.215969 0.219856 0.223249 0.385988 0.343770 0.338554 0.240606 0.294744 0.223694 0.223395 0.225841 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 O O O O N N C C C C C C C C C C C C C C C -0.329695 -0.302661 -0.267251 -0.321240 -0.091035 0.070857 0.362065 0.156343 0.122259 0.107899 -0.099282 -0.079830 -0.088547 0.229152 0.332832 0.464242 -0.208670 -0.060439 0.027658 0.010032 -0.034688 0.00000 -1.23595453e+00 1.15187930e+00 -5.68282108e-01 2.75495975e+02 1.60661308e+01 1.69717602e+02 -2.03473763e+00 1.39496992e+01 1.38972047e+02 -13.1840 -8.7059 -0.0006 0.0003 0.0006 4.9359 21.9846 31.5097 47.6938 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.5245 31.2919 47.5917 52.5381 67.6822 73.1543 81.3617 99.5419 125.6531 140.2920 156.5937 172.3593 205.6904 212.7646 219.5944 232.0678 253.0383 263.4629 268.4433 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