Gaussian 09 GINC-KIMIK2019 CBGUSER 000138438 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 258.20939999999985 0 1 AuxInfo=1/0/N:8,6,4,3,21,19,20,5,17,18,13,14,10,11,7,15,12,16,9,2,1/E:(6,7)(9,10)(11,12)(13,14)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.2/rA:44ON2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s6;s1;s9;s9;;s10s12;s11s12;s2s12;s2;s16;s16;s17;s18;s19s20;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s10;s11;s13;s14;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2156.inp" -scrdir="/scratch/" chk=000138438.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000138438 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R44 R45 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 14 15 16 16 17 17 18 18 19 19 20 20 21 7 9 15 16 4 5 22 23 6 24 25 7 26 27 8 28 29 30 31 32 33 34 10 11 13 35 14 36 13 14 15 37 38 39 17 18 19 40 20 41 21 42 21 43 44 1.4209 1.3708 1.3049 1.4052 1.5313 1.5278 1.0971 1.0971 1.5291 1.0973 1.0971 1.5231 1.0971 1.097 1.5213 1.0961 1.096 1.098 1.0962 1.0947 1.0947 1.0946 1.39 1.39 1.395 1.0863 1.3948 1.0856 1.3949 1.3948 1.4543 1.087 1.0868 1.1065 1.3915 1.3916 1.3949 1.0867 1.3948 1.0867 1.3949 1.0861 1.3949 1.0861 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 7 15 4 4 4 5 5 22 3 3 3 6 6 24 3 3 3 7 7 26 4 4 4 8 8 28 1 1 1 5 5 30 6 6 6 32 32 33 1 1 10 9 9 13 9 9 14 13 13 14 10 10 12 11 11 12 2 2 12 2 2 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 16 5 22 23 22 23 23 6 24 25 24 25 25 7 26 27 26 27 27 8 28 29 28 29 29 5 30 31 30 31 31 32 33 34 33 34 34 10 11 11 13 35 35 14 36 36 14 15 15 12 37 37 12 38 38 12 39 39 17 18 18 19 40 40 20 41 41 21 42 42 21 43 43 20 44 44 116.8207 116.6262 113.4353 108.9934 108.9261 109.2349 109.2864 106.7475 113.4273 108.8286 109.1444 109.3073 109.1905 106.7248 111.5213 110.2078 110.1431 109.3739 109.5331 105.9029 111.3607 109.7897 109.7874 109.1185 109.4305 107.2606 108.8648 111.6624 109.1293 107.7062 110.0395 109.4213 111.0282 110.986 110.2332 108.3287 108.0719 108.0872 119.6373 119.6659 120.6968 119.6434 120.5733 119.7833 119.6574 122.6282 117.691 119.9926 120.019 119.9883 120.0069 119.1409 120.8522 120.0029 118.4164 121.5796 122.8055 120.3739 116.8207 119.7803 119.7534 120.4662 119.7669 120.7189 119.5143 119.7726 120.7202 119.5072 120.0008 120.0114 119.9878 119.9959 120.0112 119.9929 119.9976 120.0045 119.9979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 9 9 9 7 7 16 16 15 15 5 5 5 22 22 22 23 23 23 4 4 4 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 1 1 11 11 1 1 10 10 9 9 35 35 9 9 36 36 14 14 15 15 13 13 15 15 13 13 14 14 2 2 18 18 2 2 17 17 16 16 40 40 16 16 41 41 17 17 42 42 18 18 43 43 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 7 7 7 9 9 15 15 16 16 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 5 30 31 10 11 12 39 17 18 6 24 25 6 24 25 6 24 25 7 26 27 7 26 27 7 26 27 8 28 29 8 28 29 8 28 29 1 30 31 1 30 31 1 30 31 32 33 34 32 33 34 32 33 34 13 35 13 35 14 36 14 36 12 37 12 37 12 38 12 38 10 37 10 37 11 38 11 38 2 39 2 39 19 40 19 40 20 41 20 41 21 42 21 42 21 43 21 43 20 44 20 44 19 44 19 44 150.7963 32.0103 -89.0846 -150.0082 29.9974 179.9588 -0.0175 89.9958 -89.8757 -178.9804 59.1181 -56.9996 -57.0468 -178.9483 64.934 59.0689 -62.8327 -178.9504 -178.6502 -56.9731 59.5153 59.5508 -178.7721 -62.2837 -56.9003 64.7768 -178.7348 -177.0364 -56.0736 61.6096 -55.4021 65.5607 -176.7561 61.0086 -178.0286 -60.3455 -179.356 -58.1191 61.0895 58.4851 179.722 -61.0693 -57.1695 64.0674 -176.7239 60.4158 -60.1348 -179.8555 -60.9391 178.5103 58.7896 -178.0223 61.4271 -58.2936 179.9946 0.0104 -0.0109 -179.9951 -179.9897 1.812 0.0159 -178.1824 -0.007 -179.9921 179.9773 -0.0078 -0.003 -179.6328 178.2834 -1.3464 0.0198 -179.9953 -179.9793 0.0056 -0.0148 179.603 179.9843 -0.3978 179.9478 -0.0752 -0.0513 179.9257 -179.8766 0.1315 -0.006 -179.9979 179.89 -0.1394 0.0194 179.99 -0.0072 179.9986 179.9848 -0.0095 -0.0195 179.9922 -179.9905 0.0213 0.0069 -179.9958 -179.9988 -0.0015 0.0065 -179.9908 179.9947 -0.0026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 238 264 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 44 44 44 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= 14878 NPrTT= 75201 LenC2= 10711 LenP2D= 33440. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 5.63D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 238 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00169 0.00277 0.00376 0.00387 0.00455 0.00483 0.00831 0.01363 0.01916 0.01990 0.02110 0.02153 0.02156 0.02156 0.02160 0.02161 0.02164 0.02169 0.02175 0.02179 0.02187 0.02194 0.02197 0.02206 0.02240 0.02400 0.02635 0.03108 0.03477 0.03522 0.03569 0.03631 0.04166 0.04816 0.04834 0.04860 0.04900 0.05356 0.05540 0.05608 0.05651 0.08278 0.08359 0.08426 0.08492 0.10978 0.12092 0.12212 0.12289 0.12306 0.13822 0.14885 0.15815 0.15908 0.15951 0.15996 0.15998 0.16000 0.16005 0.16031 0.16047 0.16059 0.16073 0.16266 0.20653 0.21600 0.21907 0.21957 0.21986 0.22021 0.22063 0.22416 0.22816 0.23037 0.23578 0.23964 0.24393 0.25090 0.25446 0.27244 0.29292 0.29477 0.29746 0.30316 0.30432 0.31607 0.33140 0.33848 0.33977 0.33982 0.34006 0.34020 0.34038 0.34054 0.34078 0.34167 0.34208 0.34293 0.34307 0.34520 0.35126 0.35181 0.35205 0.35225 0.35254 0.35264 0.35278 0.35331 0.35972 0.36916 0.38311 0.42274 0.42372 0.42930 0.43355 0.45579 0.46146 0.46484 0.46603 0.46735 0.46909 0.47140 0.47770 0.49825 0.55264 0.68611 RFO step: Lambda=-2.85225019D-09. 1 2 3 0.00242978 0.00000288 0.00000000 0.00000149 0.00000001 0.00000001 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 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 2.79419 2.64122 2.48080 2.68321 2.92060 2.92199 2.09817 2.09788 2.92092 2.09741 2.09735 2.89034 2.09165 2.09164 2.91770 2.09607 2.09634 2.09743 2.09737 2.09085 2.09076 2.08898 2.68198 2.68896 2.65203 2.06736 2.65661 2.06682 2.69294 2.68731 2.77374 2.07354 2.06905 2.10154 2.69595 2.68854 2.66629 2.07223 2.66329 2.06887 2.67390 2.07155 2.67651 2.07097 2.07022 2.06417 2.12026 1.96636 1.90389 1.90540 1.91385 1.91441 1.85666 1.97551 1.90848 1.90737 1.90720 1.90651 1.85488 1.95567 1.92010 1.91933 1.90103 1.89960 1.86575 1.97013 1.90613 1.90529 1.91230 1.91153 1.85487 1.86876 1.90988 1.90950 1.93770 1.93962 1.89803 1.93767 1.93683 1.94603 1.87809 1.88113 1.88132 2.01479 2.17233 2.09607 2.08960 2.06976 2.12383 2.08620 2.11027 2.08671 2.06803 2.09289 2.12227 2.11265 2.08574 2.08479 2.11383 2.11020 2.05916 2.13663 2.12854 2.01776 2.15616 2.05075 2.07507 2.09875 2.08966 2.09406 2.10310 2.06238 2.11769 2.10284 2.08774 2.09255 2.10070 2.08873 2.09370 2.08533 2.09827 2.09945 3.13061 1.02900 -1.04886 -3.13939 0.00190 -3.07243 0.09429 0.62894 -2.56613 -3.14014 1.01245 -1.01124 -1.01053 -3.14112 1.11837 1.01164 -1.11896 3.14054 3.12764 -1.03802 1.01248 1.00366 3.12118 -1.11150 -1.02923 1.08829 3.13879 3.13248 -1.01893 1.00228 -1.01940 1.11238 3.13359 1.00310 3.13488 -1.12710 -3.13882 -1.05503 1.05994 1.01590 3.09970 -1.06852 -1.01233 1.07146 -3.09675 1.04403 -1.04382 -3.14132 -1.08428 3.11105 1.01355 -3.11248 1.08286 -1.01465 3.14064 -0.00124 -0.00066 3.14064 -3.13991 0.00185 0.00137 -3.14006 -0.00070 3.14044 3.14119 -0.00085 -0.00074 3.14152 3.14070 -0.00023 0.00132 -3.13982 -3.13922 0.00283 -0.00059 3.14036 3.13992 -0.00232 -3.11637 0.00158 0.02632 -3.13891 3.11103 0.01018 0.02362 -3.07723 -3.12832 0.02110 -0.03764 3.11179 0.00314 -3.12735 3.10388 -0.02661 0.02497 -3.12786 -3.12471 0.00564 -0.01625 -3.14019 3.11421 -0.00974 0.00224 3.12617 -3.12808 -0.00415 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00008 -0.00007 0.00005 -0.00005 -0.00001 -0.00001 -0.00005 0.00007 -0.00002 0.00001 -0.00001 0.00000 -0.00008 0.00003 -0.00001 0.00010 -0.00004 0.00000 0.00003 0.00000 -0.00004 0.00003 -0.00003 0.00000 0.00005 -0.00001 -0.00002 -0.00010 0.00007 0.00001 0.00004 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00101 -0.00091 -0.00091 0.00044 0.00035 0.00008 0.00003 0.00006 0.00002 -0.00017 -0.00021 -0.00024 -0.00023 -0.00027 -0.00030 -0.00026 -0.00029 -0.00032 -0.00131 -0.00121 -0.00119 -0.00124 -0.00115 -0.00113 -0.00120 -0.00110 -0.00108 -0.00070 -0.00064 -0.00066 -0.00064 -0.00057 -0.00059 -0.00064 -0.00057 -0.00059 0.00022 0.00019 0.00018 0.00017 0.00013 0.00012 0.00013 0.00009 0.00009 -0.00002 -0.00003 -0.00001 -0.00007 -0.00008 -0.00006 -0.00007 -0.00008 -0.00006 -0.00020 -0.00014 -0.00012 -0.00006 0.00022 0.00023 0.00013 0.00014 0.00001 0.00004 -0.00005 -0.00002 -0.00003 -0.00006 -0.00004 -0.00007 0.00008 0.00005 0.00017 0.00014 -0.00007 -0.00005 -0.00016 -0.00013 -0.00011 -0.00007 -0.00002 0.00002 -0.00005 -0.00003 -0.00001 0.00001 0.00004 0.00003 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 2.79421 2.64122 2.48079 2.68320 2.92057 2.92200 2.09818 2.09788 2.92094 2.09742 2.09735 2.89034 2.09164 2.09164 2.91768 2.09606 2.09635 2.09743 2.09736 2.09085 2.09076 2.08898 2.68197 2.68896 2.65203 2.06736 2.65662 2.06682 2.69293 2.68731 2.77375 2.07354 2.06905 2.10154 2.69595 2.68854 2.66629 2.07223 2.66330 2.06887 2.67390 2.07155 2.67651 2.07097 2.07022 2.06413 2.12027 1.96645 1.90382 1.90544 1.91379 1.91440 1.85665 1.97547 1.90855 1.90735 1.90722 1.90650 1.85488 1.95559 1.92013 1.91932 1.90113 1.89956 1.86575 1.97017 1.90614 1.90525 1.91233 1.91150 1.85487 1.86881 1.90987 1.90947 1.93760 1.93970 1.89804 1.93771 1.93682 1.94602 1.87808 1.88112 1.88131 2.01481 2.17231 2.09606 2.08960 2.06977 2.12381 2.08620 2.11029 2.08670 2.06803 2.09290 2.12226 2.11265 2.08573 2.08480 2.11383 2.11019 2.05917 2.13663 2.12853 2.01777 2.15614 2.05077 2.07506 2.09875 2.08966 2.09405 2.10310 2.06239 2.11767 2.10284 2.08774 2.09255 2.10071 2.08873 2.09369 2.08533 2.09827 2.09945 3.12960 1.02809 -1.04977 -3.13896 0.00224 -3.07235 0.09432 0.62900 -2.56611 -3.14032 1.01224 -1.01148 -1.01076 -3.14139 1.11807 1.01138 -1.11925 3.14022 3.12633 -1.03924 1.01129 1.00242 3.12003 -1.11263 -1.03043 1.08719 3.13771 3.13177 -1.01957 1.00162 -1.02004 1.11181 3.13300 1.00246 3.13431 -1.12769 -3.13860 -1.05484 1.06012 1.01607 3.09983 -1.06840 -1.01220 1.07156 -3.09667 1.04401 -1.04385 -3.14133 -1.08435 3.11097 1.01349 -3.11254 1.08278 -1.01471 3.14044 -0.00138 -0.00078 3.14058 -3.13969 0.00208 0.00149 -3.13992 -0.00068 3.14049 3.14115 -0.00086 -0.00076 3.14147 3.14066 -0.00030 0.00140 -3.13977 -3.13905 0.00297 -0.00066 3.14031 3.13976 -0.00245 -3.11648 0.00151 0.02629 -3.13890 3.11098 0.01015 0.02361 -3.07723 -3.12828 0.02114 -0.03764 3.11179 0.00314 -3.12734 3.10387 -0.02661 0.02497 -3.12787 -3.12470 0.00564 -0.01625 -3.14019 3.11421 -0.00973 0.00223 3.12616 -3.12808 -0.00415 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.011887 0.002430 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.632424e-08 Optimization completed on the basis of negligible forces. -- 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 R44 R45 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 14 15 16 16 17 17 18 18 19 19 20 20 21 7 9 15 16 4 5 22 23 6 24 25 7 26 27 8 28 29 30 31 32 33 34 10 11 13 35 14 36 13 14 15 37 38 39 17 18 19 40 20 41 21 42 21 43 44 1.4786 1.3977 1.3128 1.4199 1.5455 1.5463 1.1103 1.1102 1.5457 1.1099 1.1099 1.5295 1.1069 1.1068 1.544 1.1092 1.1093 1.1099 1.1099 1.1064 1.1064 1.1054 1.4192 1.4229 1.4034 1.094 1.4058 1.0937 1.425 1.4221 1.4678 1.0973 1.0949 1.1121 1.4266 1.4227 1.4109 1.0966 1.4094 1.0948 1.415 1.0962 1.4163 1.0959 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 7 15 4 4 4 5 5 22 3 3 3 6 6 24 3 3 3 7 7 26 4 4 4 8 8 28 1 1 1 5 5 30 6 6 6 32 32 33 1 1 10 9 9 13 9 9 14 13 13 14 10 10 12 11 11 12 2 2 12 2 2 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 16 5 22 23 22 23 23 6 24 25 24 25 25 7 26 27 26 27 27 8 28 29 28 29 29 5 30 31 30 31 31 32 33 34 33 34 34 10 11 11 13 35 35 14 36 36 14 15 15 12 37 37 12 38 38 12 39 39 17 18 18 19 40 40 20 41 41 21 42 42 21 43 43 20 44 44 118.268 121.4819 112.6644 109.0849 109.1713 109.6553 109.6876 106.3788 113.1886 109.3478 109.2841 109.2747 109.235 106.277 112.0516 110.0136 109.9693 108.9212 108.8392 106.8996 112.8804 109.2133 109.1648 109.5669 109.5229 106.2764 107.072 109.4283 109.4062 111.0221 111.1323 108.749 111.0204 110.9722 111.4991 107.6064 107.7807 107.7917 115.439 124.4652 120.0959 119.7251 118.5887 121.6862 119.5303 120.9098 119.5599 118.4892 119.9138 121.597 121.0461 119.504 119.4499 121.1134 120.9054 117.9812 122.4198 121.9565 115.6094 123.5387 117.4994 118.8927 120.2494 119.7287 119.9807 120.4985 118.1654 121.3344 120.4841 119.6187 119.8942 120.3615 119.6755 119.9599 119.4809 120.2219 120.2894 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 9 9 9 7 7 16 16 15 15 5 5 5 22 22 22 23 23 23 4 4 4 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 1 1 11 11 1 1 10 10 9 9 35 35 9 9 36 36 14 14 15 15 13 13 15 15 13 13 14 14 2 2 18 18 2 2 17 17 16 16 40 40 16 16 41 41 17 17 42 42 18 18 43 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 7 7 7 9 9 15 15 16 16 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 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179.9959 179.9488 -0.0132 0.0754 -179.8987 -179.8638 0.1621 -0.0338 179.9292 179.9043 -0.1327 -178.5549 0.0908 1.5078 -179.8465 178.2489 0.5834 1.353 -176.3125 -179.2397 1.2092 -2.1564 178.2924 0.1797 -179.184 177.8393 -1.5244 1.4305 -179.2134 -179.0328 0.3233 -0.9309 -179.9198 178.431 -0.5579 0.1284 179.1166 -179.2259 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 0 0 258.20939999999985 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8.354826 9.516681 6.954083 10.897408 5.871956 12.083958 3.434272 2.165700 3.925920 2.184564 1.097268 3.442115 2.715058 4.966969 5.118367 6.206488 6.418046 7.307580 7.405996 8.549517 8.567511 9.536792 9.518717 6.962758 6.951620 11.061315 11.038896 6.101548 6.109422 12.144888 12.123669 13.042691 2.518536 5.019591 0.000000 4.666868 2.584286 7.301748 8.812239 6.512614 9.766228 4.985814 11.237800 3.444994 3.922157 2.180890 2.163814 3.430234 1.094894 2.719605 3.927697 5.004267 4.541527 6.290476 5.931840 6.691231 7.144131 7.175867 9.143571 9.116373 6.930142 6.915818 9.674850 9.638108 4.730755 4.747572 11.538860 11.506675 11.947932 5.015973 2.507775 4.334877 0.000000 6.236592 2.122624 9.847705 11.179479 8.620738 12.427780 7.297518 13.746183 4.885097 4.070577 4.653410 2.191406 2.669277 3.486748 1.112086 2.658286 2.775792 3.944409 4.077737 4.940673 5.002097 9.891222 9.918216 11.305580 11.279742 8.761640 8.745583 12.484605 12.452550 7.316733 7.331150 13.892791 13.862911 14.623202 4.772296 5.613360 2.407086 3.814498 0.000000 8.151413 2.764622 11.603028 12.973509 10.463657 14.152826 9.096701 15.506189 6.798786 6.107468 6.359173 4.091519 4.765241 5.078815 2.793622 2.188456 1.096577 3.448163 2.177048 3.923838 3.445099 11.471307 11.724890 13.230976 13.004728 10.759920 10.498454 14.254416 14.035427 8.888119 9.195131 15.765045 15.565125 16.341275 6.807078 7.176189 4.487361 5.036302 2.377328 0.000000 8.598108 2.611842 11.331622 12.847227 10.559218 13.743486 9.045693 15.235070 7.274755 7.234196 6.224701 4.835734 6.137736 4.913932 3.819694 2.166365 3.436895 1.094801 3.919615 2.188528 3.451677 11.214478 11.051871 13.092240 13.227233 10.830101 11.014586 13.516091 13.635343 8.879324 8.641795 15.481201 15.584762 15.898242 8.228955 6.582023 6.446112 4.165488 4.393583 4.340728 0.000000 10.625143 4.674995 14.032659 15.430221 12.930196 16.574679 11.534702 17.953617 9.257260 8.566253 8.730167 6.481765 7.195439 7.385671 5.074078 3.451377 2.172851 3.921120 1.096218 3.439891 2.179441 13.874687 14.103940 15.691772 15.483903 13.219232 12.990221 16.636749 16.431179 11.304037 11.565567 18.221466 18.031782 18.765320 9.240128 9.477429 6.826282 7.152783 4.625074 2.500818 5.015490 0.000000 10.989956 4.601041 13.828682 15.343904 13.026862 16.246449 11.513584 17.739982 9.630199 9.419513 8.651052 6.991665 8.184984 7.291000 5.718119 3.448740 3.923784 2.171783 3.439922 1.095908 2.181138 13.683319 13.568576 15.594013 15.691388 13.294790 13.430435 16.027999 16.111165 11.316971 11.149063 17.995910 18.069165 18.400875 10.348730 9.054696 8.261079 6.586712 5.931899 5.019637 2.521320 4.347344 0.000000 11.846622 5.361082 15.020683 16.495241 14.058946 17.522210 12.580929 18.973283 10.449907 9.964912 9.677896 7.632225 8.607231 8.272614 6.190121 3.942981 3.445354 3.444302 2.182377 2.184346 1.095511 14.857360 14.921195 16.754700 16.695486 14.338243 14.289286 17.439068 17.371406 12.355172 12.408065 19.240411 19.177538 19.709588 10.768779 10.263609 8.413629 7.770297 6.021228 4.348759 4.360210 2.512765 2.516185 0.000000 1.3659929 0.0611782 0.0591270 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= 231 231 231 231 231 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 14878 NPrTT= 75201 LenC2= 10479 LenP2D= 32699. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 6.46D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 228 228 228 228 228 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -866.194505536416 -866.331866801625 -0.137361265210 -866.568251531935 -0.236384730310 -866.568507808612 -0.000256276676 -866.581581021711 -0.013073213099 -866.583877315888 -0.002296294177 -866.584047428855 -0.000170112967 -866.584053680885 -0.000006252030 -866.584193968164 -0.000140287279 -866.584193398527 0.000000569637 -866.584194302887 -0.000000904360 -866.584194340832 -0.000000037945 -866.584194362033 -0.000000021201 -866.584194364261 -0.000000002228 -866.584194364306 -0.000000000045 -866.584194364368 -0.000000000062 -866.584194364 16 8.633555750592e+02 -4.849965963044e+03 1.702326457519e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795342. IVT= 218318 IEndB= 218318 NGot= 939524096 MDV= 398215923 LenX= 398215923 LenY= 398149946 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.72760711e-01 -1.79297202e-02 -3.10231344e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002689700 0.027596617 -0.019484701 0.012274018 0.002158514 0.000797541 0.001232450 0.000098337 -0.000373107 -0.004921081 -0.000745367 0.002084936 0.001406176 0.004862799 0.000785354 -0.001171239 0.003932638 -0.001079980 0.023246867 -0.013467849 0.004854921 0.004491355 -0.004017112 0.000273970 0.007347576 -0.001234666 0.005019118 -0.003279274 0.015399904 -0.013110690 -0.016364765 -0.016358562 0.013109700 -0.020386641 -0.006288962 0.000134017 0.006278750 0.009595889 -0.006341893 0.013252886 -0.008303200 0.012027568 -0.002752326 0.000429393 -0.001170129 0.010109558 -0.001029139 0.003919307 -0.001028380 -0.013996382 -0.012818801 -0.007682468 0.011809342 0.012756796 -0.002569474 -0.006189198 -0.005741707 -0.005377484 0.004774360 0.005090020 -0.016050800 -0.001739398 -0.002523036 -0.003177463 -0.007766226 -0.001920210 0.000359428 -0.001623021 0.008305804 0.003839759 0.006813402 0.001980387 0.000323214 0.001396705 -0.007982926 0.002711600 0.005749631 0.002952271 -0.002121642 -0.000372427 -0.006593685 -0.001451105 -0.001700825 0.007984856 -0.003957957 -0.006916651 -0.001802415 -0.006275652 -0.005801301 -0.000327429 0.001275281 -0.003627975 0.009108974 0.003449016 0.006030952 0.002088238 0.001074692 0.001239715 -0.007162841 0.006509839 -0.004496419 0.000468786 0.005287753 0.002844269 -0.001809545 0.005668778 -0.001216306 0.002319451 -0.004594226 0.002321439 -0.003856606 -0.007454322 -0.002008885 0.000426886 -0.000199630 0.002198658 -0.002210860 0.005821293 -0.002163374 -0.001423854 0.004540656 0.002775404 0.003489679 -0.001834948 -0.004280717 -0.004755120 -0.003979592 0.004031951 0.003502531 -0.006560178 -0.000715961 -0.000991579 0.027596617 0.007235870 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -866.606334529074 -866.606362830968 -0.000028301894 -866.606362881395 -0.000000050428 -866.606362896757 -0.000000015361 -866.606362917491 -0.000000020734 -866.606362918083 -0.000000000592 -866.606362918193 -0.000000000110 -866.606362918215 -0.000000000023 -866.606362918 8 8.620289048435e+02 -4.791337798390e+03 1.673879897260e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795342. IVT= 218318 IEndB= 218318 NGot= 939524096 MDV= 398215923 LenX= 398215923 LenY= 398149946 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.796501 -13.993333 -9.971677 -9.957991 -9.941641 -9.933992 -9.914400 -9.912952 -9.911545 -9.909517 -9.907790 -9.904333 -9.902626 -9.902419 -9.901220 -9.900961 -9.899932 -9.898158 -9.893196 -9.892926 -9.882734 -0.972575 -0.850466 -0.782581 -0.762415 -0.737629 -0.708998 -0.690204 -0.684051 -0.671116 -0.661524 -0.641360 -0.593287 -0.577564 -0.558450 -0.543824 -0.534562 -0.528052 -0.518205 -0.503119 -0.481126 -0.467106 -0.444936 -0.440352 -0.426798 -0.415868 -0.407239 -0.402240 -0.395103 -0.384440 -0.383830 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0.81396 0.75397 0.42865 0.90495 0.85591 0.85535 -0.12986 -0.05478 -0.04991 1.17440 0.81403 0.75369 0.55091 0.92747 0.83930 0.83834 0.10039 0.18002 0.17883 1.17440 0.81394 0.75218 0.59035 0.92113 0.84074 0.84061 0.08159 0.18376 0.18842 1.17445 0.81399 0.76992 0.54260 0.92705 0.82968 0.81334 0.06659 0.23637 0.21804 1.17441 0.81408 0.76815 0.36745 0.84114 0.79563 0.93536 -0.04488 0.19679 -0.11055 1.17438 0.81409 0.75216 0.53061 0.91816 0.77511 0.92202 0.04489 0.26441 0.15736 1.17440 0.81406 0.75442 0.55013 0.92519 0.75953 0.92350 0.06398 0.23717 0.17496 1.17442 0.81414 0.75557 0.52533 0.91710 0.75563 0.92918 0.02720 0.24251 0.07842 1.17442 0.81417 0.75652 0.51470 0.91713 0.75586 0.92983 -0.00325 0.24908 0.09502 1.17441 0.81419 0.75469 0.53118 0.93533 0.76389 0.90396 0.14835 0.24567 -0.02052 0.51313 0.29897 0.51319 0.29759 0.51326 0.29564 0.51325 0.29630 0.51159 0.27277 0.51154 0.27357 0.51403 0.29057 0.51398 0.29116 0.51440 0.27601 0.51440 0.27540 0.51080 0.27854 0.51082 0.27860 0.51123 0.27166 0.51173 0.23570 0.51641 0.23335 0.51504 0.25567 0.51051 0.21540 0.51390 0.27058 0.51527 0.24574 0.51328 0.23672 0.51605 0.26070 0.51612 0.25819 0.51591 0.25713 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 44 O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.257463 -0.088008 -0.360873 -0.347774 -0.403753 -0.355057 -0.316591 -0.693756 0.353889 -0.387050 -0.336394 0.447428 -0.357404 -0.387117 -0.392032 0.262431 -0.353188 -0.377342 -0.219500 -0.203477 -0.251153 0.187899 0.189218 0.191100 0.190443 0.215635 0.214889 0.195402 0.194866 0.209591 0.210200 0.210661 0.210578 0.217108 0.252575 0.250235 0.229281 0.274093 0.215519 0.238993 0.250000 0.223253 0.225695 0.226953 0.00000 9.95292415e-01 -4.23267164e-02 -5.50706680e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5298 -0.1076 -0.1400 2.5359 -108.1879 -128.7300 -120.6323 -5.8399 6.4087 -4.1314 10.9955 -9.5466 -1.4489 -5.8399 6.4087 -4.1314 -116.4177 34.6140 34.5022 -1.6482 -7.0439 12.5599 -58.4530 12.2941 3.0384 15.0697 -21429.5457 -585.8903 -722.4773 275.2843 139.7720 177.9456 175.9765 56.6157 163.3941 -4060.9506 -3722.7648 -210.5113 29.4669 38.9136 84.9476 0 -866.6063629 7.92E-9 2.363E-6 8.1748894,-7.0976783,-1.0772111,-4.3418512,4.7647129,-3.0715874 C01 [X(C19H23N1O1)] 0.9952924 -0.0423267 -0.0550707 @ -0.000003941 -0.000001288 -0.000004099 -0.000006041 0.000003383 -0.000002554 0.000003397 0.000000283 -0.000000166 -0.000002842 -0.000000790 -0.000004110 -0.000003401 -0.000000344 -0.000002302 0.000003090 0.000000269 0.000002422 0.000002709 -0.000004744 0.000005227 -0.000002674 -0.000002620 -0.000003718 -0.000001925 0.000002007 0.000000959 0.000001255 -0.000004116 0.000000052 0.000006666 0.000001273 -0.000003601 0.000004227 0.000003471 -0.000000125 -0.000003925 -0.000002852 -0.000002460 -0.000006308 0.000000007 0.000000058 0.000002344 -0.000003510 0.000000662 0.000004300 0.000000891 0.000005148 0.000001153 -0.000000124 0.000002996 0.000001295 0.000002286 -0.000000339 -0.000001033 0.000000291 0.000001562 -0.000000700 0.000003034 0.000003431 0.000000182 0.000001817 0.000003031 -0.000000914 -0.000000320 -0.000000909 0.000000834 0.000001488 -0.000000739 0.000000910 -0.000000906 -0.000003200 -0.000000666 -0.000002422 0.000001106 0.000002527 -0.000002089 -0.000002451 -0.000001135 -0.000000885 -0.000000702 0.000000012 0.000001730 -0.000001328 -0.000000137 -0.000000061 -0.000000224 0.000001604 -0.000000039 -0.000000121 -0.000000958 0.000002491 -0.000003297 0.000001065 -0.000000265 -0.000003323 -0.000000579 -0.000002343 0.000000452 0.000001154 -0.000000620 -0.000001037 -0.000000934 -0.000001480 -0.000002133 -0.000000996 0.000000808 0.000002667 0.000000640 -0.000001419 -0.000001024 0.000002156 0.000001380 0.000001678 -0.000000894 -0.000000651 0.000000003 -0.000001355 -0.000001392 0.000001412 -0.000000559 0.000003441 0.000002535 -0.000000250 -0.000000672 0.000002769 0.000000541 0.000003989 0.000002556 0.000000105 0.000001615 0.000003237 258.20939999999985 AuxInfo=1/0/N:8,6,4,3,21,19,20,5,17,18,13,14,10,11,7,15,12,16,9,2,1/E:(6,7)(9,10)(11,12)(13,14)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.2/rA:44ON2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s6;s1;s9;s9;;s10s12;s11s12;s2s12;s2;s16;s16;s17;s18;s19s20;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s10;s11;s13;s14;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000138438 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C19H23NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 258.20939999999985 0 1 AuxInfo=1/0/N:8,6,4,3,21,19,20,5,17,18,13,14,10,11,7,15,12,16,9,2,1/E:(6,7)(9,10)(11,12)(13,14)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.2/rA:44ON2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s6;s1;s9;s9;;s10s12;s11s12;s2s12;s2;s16;s16;s17;s18;s19s20;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s10;s11;s13;s14;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17530.inp" -scrdir="/scratch/" chk=000138438-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 000138438 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000177 0.000042 0.105002 0.025212 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.066130e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1388.8226349849 256 596 256 76 76 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 44 44 44 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 0 258.20939999999985 AuxInfo=1/0/N:8,6,4,3,21,19,20,5,17,18,13,14,10,11,7,15,12,16,9,2,1/E:(6,7)(9,10)(11,12)(13,14)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.2/rA:44ON2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s6;s1;s9;s9;;s10s12;s11s12;s2s12;s2;s16;s16;s17;s18;s19s20;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s10;s11;s13;s14;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.532355 0.000000 3.817807 9.683128 0.000000 4.992125 11.145827 1.545513 0.000000 2.419414 8.704457 1.546250 2.573168 0.000000 6.351108 12.209743 2.580512 1.545687 3.958719 0.000000 1.478622 7.225164 2.550704 3.932361 1.529501 5.131164 0.000000 7.566365 13.641072 3.958655 2.574648 5.147763 1.543981 6.471379 0.000000 1.397671 5.144168 5.005010 6.296144 3.736099 7.580121 2.469271 8.866099 0.000000 2.381567 4.897543 6.194897 7.354763 4.789238 8.732146 3.742672 9.924732 1.419240 0.000000 2.495831 4.323534 5.370481 6.822405 4.406738 7.920281 2.906059 9.327642 1.422937 2.462587 0.000000 4.236819 2.438017 7.703865 9.078538 6.547920 10.280093 5.161955 11.631253 2.842063 2.462327 2.462652 0.000000 3.678115 3.714563 7.432862 8.669182 6.096196 9.999335 4.908915 11.243530 2.441091 1.403392 2.828653 1.425042 0.000000 3.754011 2.918663 6.767584 8.227339 5.804322 9.305487 4.311053 10.725693 2.443972 2.827523 1.405820 1.422062 2.446682 0.000000 5.703670 1.312781 9.136531 10.531205 8.010378 11.706136 6.605641 13.076197 4.309743 3.797723 3.812232 1.467800 2.504277 2.522686 0.000000 7.923735 1.419891 11.098014 12.562590 10.118645 13.619098 8.642268 15.054996 6.529795 6.168550 5.741029 3.750653 4.887482 4.336033 2.384610 0.000000 8.599965 2.507937 11.947086 13.367801 10.877708 14.490790 9.451523 15.887983 7.213452 6.643015 6.607300 4.405605 5.289220 5.241493 2.981225 1.426636 0.000000 8.857620 2.430171 11.811585 13.311651 10.943732 14.278227 9.437534 15.751252 7.486764 7.271178 6.548573 4.829596 6.053301 5.166319 3.584315 1.422715 2.453729 0.000000 10.008981 3.782508 13.335661 14.766150 12.283037 15.871779 10.848822 17.279473 8.620832 8.032855 7.989404 5.803991 6.664705 6.609634 4.362473 2.460508 1.410940 2.825109 0.000000 10.228787 3.731458 13.214984 14.715331 12.340539 15.679216 10.836236 17.154543 8.848321 8.554696 7.940859 6.128851 7.280317 6.550273 4.790956 2.458791 2.827887 1.409355 2.445552 0.000000 10.755158 4.265755 13.929834 15.402204 12.964068 16.436094 11.486409 17.883737 9.358749 8.897091 8.583615 6.546264 7.550722 7.178264 5.111710 2.847472 2.453253 2.451579 1.414965 1.416349 0.000000 4.127612 9.584367 1.110302 2.177964 2.185999 2.805597 2.780306 4.241515 5.171626 6.428754 5.351610 7.730771 7.586882 6.706476 9.124436 10.978436 11.813561 11.684105 13.185766 13.071898 13.776326 0.000000 4.136872 9.611257 1.110153 2.178977 2.186303 2.807399 2.792313 4.248693 5.189156 6.443912 5.377059 7.756621 7.606747 6.734934 9.152977 11.020800 11.973953 11.619696 13.342216 13.026064 13.835217 1.777741 0.000000 5.108184 11.394219 2.181079 1.109904 2.800826 2.180285 4.226675 2.805653 6.449274 7.402380 7.099377 9.256326 8.746992 8.495869 10.715244 12.812804 13.622960 13.561474 15.024727 14.967769 15.659428 3.094617 2.534884 0.000000 5.098910 11.369215 2.180230 1.109870 2.799270 2.179745 4.216905 2.797662 6.433197 7.387323 7.077948 9.232499 8.727727 8.471084 10.688641 12.774038 13.479992 13.614221 14.883731 15.005185 15.605043 2.532472 3.094669 1.776014 0.000000 2.632256 8.996202 2.188035 2.821748 1.106854 4.262895 2.159265 5.287709 3.967671 4.843282 4.801225 6.769553 6.186050 6.155326 8.227765 10.403545 11.167044 11.221038 12.569740 12.615301 13.244425 3.103640 2.539895 2.594114 3.146787 0.000000 2.629281 8.984858 2.187463 2.809554 1.106849 4.253605 2.158199 5.269576 3.958878 4.834239 4.790030 6.755535 6.174297 6.141649 8.211925 10.376035 11.011313 11.305891 12.420121 12.680772 13.200360 2.547668 3.103471 3.129663 2.579041 1.778346 0.000000 6.548122 12.154682 2.811007 2.178959 4.249962 1.109191 5.256662 2.182037 7.703654 8.910597 7.926454 10.320846 10.129634 9.283572 11.720275 13.558160 14.514666 14.122076 15.879088 15.522530 16.358013 3.134040 2.580990 2.531521 3.093876 4.452496 4.789482 0.000000 6.534216 12.120874 2.802824 2.178438 4.243434 1.109337 5.240568 2.181577 7.682341 8.891363 7.897489 10.290445 10.105485 9.250812 11.686575 13.511053 14.370683 14.161583 15.735677 15.547405 16.295245 2.570008 3.123301 3.093950 2.535999 4.791870 4.445745 1.775011 0.000000 2.123677 7.062174 2.820220 4.253086 2.188433 5.288098 1.109914 6.683959 2.753334 4.075335 2.843581 5.165250 5.096698 4.185738 6.553098 8.457671 9.246331 9.252950 10.628956 10.635986 11.269403 2.591482 3.164208 4.790749 4.431746 3.092857 2.520502 5.481612 5.161286 0.000000 2.123370 7.072094 2.824136 4.264847 2.189800 5.299849 1.109879 6.702578 2.760973 4.081294 2.857583 5.178735 5.106033 4.201177 6.568241 8.487235 9.429193 9.143128 10.801258 10.552301 11.317191 3.150280 2.608825 4.457648 4.792503 2.522268 3.092970 5.189740 5.470654 1.804340 0.000000 7.687308 13.886113 4.284861 2.841959 5.307899 2.198545 6.695775 1.106429 9.018932 10.004792 9.573258 11.813543 11.348104 10.974195 13.267709 15.305757 16.145495 16.003033 17.543052 17.411689 18.146923 4.809772 4.476481 2.620243 3.158469 5.214349 5.489232 2.548824 3.108384 7.077079 6.866898 0.000000 7.674680 13.855220 4.278571 2.841103 5.301981 2.197900 6.682170 1.106383 8.999790 9.986876 9.548090 11.785871 11.325650 10.945237 13.236766 15.262645 16.014321 16.036880 17.411464 17.432755 18.088837 4.459530 4.810527 3.169906 2.610718 5.508245 5.189724 3.108184 2.546959 6.829427 7.081855 1.785725 0.000000 8.503519 14.407479 4.778039 3.538103 6.089036 2.203837 7.326536 1.105440 9.763340 10.877962 10.123406 12.480959 12.169626 11.506664 13.909146 15.814638 16.687446 16.455315 18.066931 17.854238 18.625645 4.929776 4.936374 3.821070 3.814965 6.276494 6.260711 2.529492 2.529278 7.465741 7.483497 1.786949 1.787037 0.000000 2.560924 5.866536 6.278183 7.257890 4.772342 8.718134 4.037337 9.787340 2.167263 1.094001 3.443752 3.462742 2.186148 3.921216 4.688583 7.072535 7.427191 8.217541 8.789288 9.460415 9.722036 6.619728 6.628803 7.205655 7.195681 4.677766 4.671942 8.973291 8.960072 4.507127 4.508874 9.794036 9.781355 10.794154 0.000000 2.783948 4.979587 4.797343 6.316460 4.115313 7.262597 2.595870 8.730289 2.195415 3.458844 1.093714 3.447817 3.922328 2.165549 4.686509 6.375885 7.341836 7.032500 8.688665 8.430732 9.178949 4.672309 4.699921 6.688023 6.666455 4.642684 4.633075 7.201029 7.170144 2.346242 2.361148 9.041652 9.015751 9.449898 4.351269 0.000000 4.546500 4.025257 8.354827 9.516681 6.954084 10.897408 5.871956 12.083958 3.434272 2.165700 3.925920 2.184564 1.097268 3.442115 2.715057 4.966969 5.118367 6.206487 6.418045 7.307580 7.405995 8.549516 8.567511 9.536792 9.518717 6.962758 6.951620 11.061315 11.038895 6.101548 6.109422 12.144888 12.123669 13.042692 2.518536 5.019591 0.000000 4.666867 2.584287 7.301748 8.812239 6.512614 9.766228 4.985814 11.237800 3.444994 3.922157 2.180890 2.163815 3.430234 1.094894 2.719606 3.927698 5.004268 4.541527 6.290476 5.931840 6.691231 7.144130 7.175867 9.143571 9.116373 6.930141 6.915818 9.674850 9.638108 4.730754 4.747571 11.538860 11.506674 11.947932 5.015973 2.507775 4.334878 0.000000 6.236591 2.122624 9.847705 11.179479 8.620739 12.427781 7.297518 13.746183 4.885097 4.070577 4.653410 2.191406 2.669277 3.486748 1.112087 2.658286 2.775793 3.944409 4.077737 4.940673 5.002097 9.891222 9.918215 11.305579 11.279742 8.761640 8.745583 12.484605 12.452550 7.316733 7.331150 13.892790 13.862910 14.623203 4.772296 5.613360 2.407085 3.814499 0.000000 8.151413 2.764622 11.603029 12.973509 10.463658 14.152827 9.096701 15.506189 6.798787 6.107469 6.359173 4.091519 4.765242 5.078815 2.793623 2.188456 1.096577 3.448163 2.177047 3.923838 3.445099 11.471306 11.724890 13.230976 13.004728 10.759921 10.498454 14.254417 14.035427 8.888120 9.195132 15.765045 15.565125 16.341276 6.807078 7.176189 4.487361 5.036302 2.377329 0.000000 8.598108 2.611841 11.331622 12.847227 10.559218 13.743486 9.045693 15.235070 7.274755 7.234196 6.224701 4.835734 6.137736 4.913931 3.819694 2.166364 3.436894 1.094801 3.919615 2.188528 3.451678 11.214478 11.051871 13.092240 13.227233 10.830101 11.014586 13.516092 13.635342 8.879323 8.641795 15.481201 15.584762 15.898242 8.228955 6.582024 6.446111 4.165488 4.393583 4.340728 0.000000 10.625142 4.674994 14.032658 15.430221 12.930196 16.574679 11.534701 17.953617 9.257260 8.566253 8.730167 6.481765 7.195438 7.385670 5.074078 3.451377 2.172850 3.921119 1.096217 3.439891 2.179440 13.874687 14.103940 15.691771 15.483903 13.219232 12.990221 16.636749 16.431178 11.304036 11.565566 18.221465 18.031782 18.765319 9.240128 9.477429 6.826281 7.152784 4.625074 2.500817 5.015490 0.000000 10.989955 4.601041 13.828682 15.343904 13.026862 16.246449 11.513583 17.739982 9.630199 9.419513 8.651052 6.991665 8.184984 7.291000 5.718119 3.448740 3.923784 2.171783 3.439922 1.095908 2.181139 13.683319 13.568576 15.594013 15.691389 13.294790 13.430435 16.027999 16.111164 11.316971 11.149063 17.995910 18.069165 18.400875 10.348730 9.054697 8.261078 6.586712 5.931899 5.019637 2.521320 4.347344 0.000000 11.846622 5.361081 15.020683 16.495241 14.058946 17.522210 12.580929 18.973283 10.449906 9.964912 9.677896 7.632225 8.607230 8.272613 6.190121 3.942981 3.445353 3.444302 2.182377 2.184346 1.095511 14.857359 14.921194 16.754699 16.695486 14.338243 14.289286 17.439068 17.371406 12.355171 12.408064 19.240411 19.177538 19.709588 10.768779 10.263609 8.413628 7.770297 6.021228 4.348759 4.360210 2.512765 2.516185 0.000000 C19H23NO 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 0 258.20939999999985 AuxInfo=1/0/N:8,6,4,3,21,19,20,5,17,18,13,14,10,11,7,15,12,16,9,2,1/E:(6,7)(9,10)(11,12)(13,14)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.2/rA:44ON2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s6;s1;s9;s9;;s10s12;s11s12;s2s12;s2;s16;s16;s17;s18;s19s20;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s10;s11;s13;s14;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3659929 0.0611782 0.0591270 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= 14878 NPrTT= 75201 LenC2= 10479 LenP2D= 32699. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 6.46D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 228 228 228 228 228 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -866.245457501618 -866.379274953348 -0.133817451730 -866.578321796612 -0.199046843264 -866.584915035322 -0.006593238711 -866.603300237334 -0.018385202012 -866.605983615544 -0.002683378210 -866.606191951016 -0.000208335471 -866.606202670329 -0.000010719314 -866.606399102099 -0.000196431770 -866.606400926475 -0.000001824376 -866.606399833215 0.000001093260 -866.606402650435 -0.000002817221 -866.606402706291 -0.000000055855 -866.606402708039 -0.000000001749 -866.606402708126 -0.000000000087 -866.606402708121 0.000000000005 -866.606402708 16 8.620287566269e+02 -4.791337556726e+03 1.673879762406e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 218746 IEndB= 218746 NGot= 402653184 MDV= 402516871 LenX= 402516871 LenY= 402450894 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 402652484 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= 580000000 NMat= 135 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= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.37D-14 1.00D-09 XBig12= 1.18D+03 2.72D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.37D-14 1.00D-09 XBig12= 2.52D+02 2.31D+00. 132 vectors produced by pass 2 Test12= 1.37D-14 1.00D-09 XBig12= 8.03D-01 8.24D-02. 131 vectors produced by pass 3 Test12= 1.37D-14 1.00D-09 XBig12= 2.36D-04 1.09D-03. 75 vectors produced by pass 4 Test12= 1.37D-14 1.00D-09 XBig12= 3.23D-08 1.91D-05. 6 vectors produced by pass 5 Test12= 1.37D-14 1.00D-09 XBig12= 3.38D-12 1.14D-07. 2 vectors produced by pass 6 Test12= 1.37D-14 1.00D-09 XBig12= 1.32D-15 3.63D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 610 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 259.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 456.844 -29.960 197.735 8.171 10.445 123.387 720.949 -79.995 407.591 20.053 28.331 209.639 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3481.900S 2017-07-12T15:53:31.000+02:00 -18.79650 -13.99333 -9.97167 -9.95800 -9.94164 -9.93399 -9.91441 -9.91295 -9.91154 -9.90952 -9.90779 -9.90433 -9.90262 -9.90241 -9.90122 -9.90097 -9.89994 -9.89815 -9.89321 -9.89293 -9.88274 -0.97258 -0.85046 -0.78259 -0.76241 -0.73764 -0.70900 -0.69021 -0.68405 -0.67111 -0.66152 -0.64136 -0.59329 -0.57757 -0.55845 -0.54382 -0.53456 -0.52805 -0.51821 -0.50312 -0.48113 -0.46710 -0.44495 -0.44035 -0.42680 -0.41588 -0.40724 -0.40224 -0.39510 -0.38444 -0.38383 -0.37805 -0.37772 -0.36928 -0.36051 -0.35155 -0.35101 -0.34302 -0.33009 -0.32326 -0.31783 -0.31428 -0.31170 -0.30609 -0.29805 -0.29176 -0.28949 -0.28443 -0.28006 -0.27716 -0.26980 -0.23408 -0.23054 -0.22244 -0.19758 -0.18249 -0.08409 -0.04194 -0.03320 -0.01960 0.01561 0.04621 0.07501 0.08168 0.08891 0.09909 0.10241 0.10518 0.11038 0.11253 0.11355 0.13544 0.13607 0.13702 0.13787 0.14104 0.14562 0.14711 0.15216 0.15706 0.16196 0.16757 0.17026 0.17324 0.17533 0.18063 0.18678 0.18840 0.19792 0.20023 0.20629 0.21221 0.22002 0.22228 0.22401 0.23403 0.23751 0.24819 0.25215 0.26070 0.26417 0.26453 0.26907 0.27516 0.27802 0.28801 0.29294 0.29782 0.30351 0.30819 0.31325 0.31693 0.32624 0.32950 0.33473 0.33792 0.33979 0.34616 0.34908 0.35420 0.35653 0.35950 0.36440 0.37707 0.37947 0.38232 0.38516 0.39337 0.39404 0.39924 0.40717 0.40990 0.41340 0.41502 0.42602 0.43096 0.43217 0.43681 0.43992 0.45229 0.45541 0.46447 0.46938 0.48006 0.48621 0.49289 0.50011 0.50581 0.52222 0.53500 0.53956 0.54489 0.56759 0.59235 0.59591 0.61062 0.61603 0.62606 0.63460 0.64524 0.65004 0.66349 0.67870 0.69552 0.70578 0.72740 0.74294 0.79851 0.82757 0.82882 0.85067 0.87990 0.89234 0.91030 0.91338 0.92196 0.92715 0.93344 0.94950 0.95848 0.96249 0.98230 0.98888 0.98943 0.99200 0.99572 1.03047 1.04175 1.04700 1.07214 1.07870 1.08091 1.08446 1.11234 1.11922 1.13499 1.14475 1.14724 1.16284 1.16451 1.17677 1.18035 1.19774 1.23210 1.23552 1.26907 1.28700 1.30212 1.35543 1.37860 1.46281 1.47864 1.50250 1.53337 1.79738 22.27373 22.34051 22.47926 22.51263 22.54396 22.54589 22.55883 22.57132 22.58741 22.59673 22.63679 22.63944 22.66712 22.67269 22.67369 22.67784 22.72379 22.77314 22.77903 31.56897 41.55969 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 44 O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.257511 -0.088013 -0.360934 -0.347833 -0.403813 -0.355148 -0.316662 -0.693693 0.354235 -0.387052 -0.336591 0.447431 -0.357330 -0.387188 -0.392042 0.262501 -0.353205 -0.377389 -0.219509 -0.203473 -0.251183 0.187925 0.189250 0.191122 0.190472 0.215660 0.214924 0.195440 0.194892 0.209583 0.210212 0.210651 0.210574 0.217094 0.252579 0.250205 0.229275 0.274093 0.215529 0.238995 0.250014 0.223253 0.225694 0.226964 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 N C C C C C C C C C C C C C C C C C C C -0.257511 -0.088013 0.016242 0.033762 0.026771 0.035185 0.103133 -0.055375 0.354235 -0.134473 -0.086385 0.447431 -0.128055 -0.113095 -0.176513 0.262501 -0.114210 -0.127374 0.003745 0.022221 -0.024220 0.00000 -9.96644988e-01 2.37462627e-02 4.78681608e-02 4.56844100e+02 -2.99597709e+01 1.97735334e+02 8.17093945e+00 1.04448855e+01 1.23386937e+02 -4.2606 -0.0015 0.0011 0.0017 4.4565 6.8501 13.8476 27.6129 35.3437 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.6369 27.5552 35.1836 44.7502 53.4420 62.0970 74.5981 111.0052 114.0967 120.5585 141.5795 152.9453 161.0174 194.5338 218.2982 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