Gaussian 09 GINC-KIMIK2072 CBGUSER 000138417 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 234.14339999999987 0 1 AuxInfo=1/0/N:10,11,17,18,15,16,7,12,13,6,8,9,14,5,1,2,3,4/E:(1,2)(3,4)(5,6)(8,9)(11,12)(15,16)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,15.1,16.1,18.1/rA:31O1O1OO1NCCC3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s6;s1s5;s2s5;s7;s7;s8;s9s12;s3s4s6;s12;s13;s15;s16s17;s6;s7;s10;s10;s10;s11;s11;s11;s15;s16;s17;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23255.inp" -scrdir="/scratch/" chk=000138417.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000138417 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 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 9 10 10 10 11 11 11 12 12 13 15 15 16 16 17 17 18 8 9 14 31 14 6 8 9 7 14 19 10 11 20 12 13 21 22 23 24 25 26 13 15 16 17 27 18 28 18 29 30 1.217 1.2169 1.3613 0.981 1.223 1.4492 1.3791 1.3789 1.5481 1.5214 1.098 1.5329 1.5324 1.098 1.4624 1.4626 1.0944 1.095 1.0953 1.0952 1.0954 1.0945 1.3871 1.3796 1.3797 1.3978 1.0836 1.3979 1.0836 1.4099 1.0868 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 6 6 8 5 5 5 7 7 14 6 6 6 10 10 11 1 1 5 2 2 5 7 7 7 21 21 22 7 7 7 24 24 25 8 8 13 9 9 12 3 3 4 12 12 17 13 13 18 15 15 18 16 16 17 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 31 8 9 9 7 14 19 14 19 19 10 11 20 11 20 20 5 12 12 5 13 13 21 22 23 22 23 23 24 25 26 25 26 26 13 15 15 12 16 16 4 6 6 17 27 27 18 28 28 18 29 29 17 30 30 111.8064 123.727 123.7258 112.5472 110.8542 106.5467 107.8999 115.6665 107.8459 107.7541 114.9299 111.5794 108.2233 110.232 106.1134 105.1223 130.1441 124.1823 105.6735 130.3501 123.9889 105.661 111.3902 110.7871 110.9256 108.1239 107.4101 108.0579 110.921 110.8866 111.4462 107.9571 108.1503 107.3236 108.0503 129.9962 121.9534 108.0663 129.9891 121.9446 122.3197 111.8379 125.8394 117.1123 121.9687 120.919 117.1113 121.9718 120.9169 120.9394 119.667 119.3936 120.939 119.6676 119.3934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 31 31 8 8 8 9 9 9 6 6 9 9 6 6 8 8 5 5 5 14 14 14 19 19 19 5 5 7 7 19 19 6 6 6 11 11 11 20 20 20 6 6 6 10 10 10 20 20 20 1 1 5 5 2 2 5 5 8 8 15 15 8 8 13 13 9 9 12 12 12 12 27 27 13 13 28 28 15 15 29 29 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 14 14 6 6 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 4 6 7 14 19 7 14 19 1 12 1 12 2 13 2 13 10 11 20 10 11 20 10 11 20 3 4 3 4 3 4 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 13 15 13 15 12 16 12 16 9 16 9 16 17 27 17 27 18 28 18 28 18 29 18 29 17 30 17 30 16 30 16 30 0.1949 179.5923 117.7356 -115.6304 -0.1472 -62.28 64.354 179.8372 -0.3155 179.5601 179.6986 -0.4259 0.3295 -179.5625 -179.6845 0.4234 -56.2766 177.2862 62.0992 -177.6886 55.8742 -59.3129 61.6391 -64.7981 -179.9851 117.229 -63.3992 -119.0743 60.2975 1.6476 -178.9806 60.5844 -59.8159 -179.8242 -172.2899 67.3099 -52.6985 -58.9691 -179.3694 60.6222 61.6926 -178.3631 -58.8698 -67.2733 52.671 172.1643 178.7729 -61.2828 58.2105 -179.8638 0.049 0.2512 -179.836 179.8544 -0.0685 -0.2448 179.8323 -0.004 179.9265 -179.9252 0.0052 -179.9329 0.0718 -0.0306 179.9742 179.9258 -0.061 0.0121 -179.9747 0.0391 -179.9929 -179.9656 0.0024 -0.0032 -179.9992 179.9838 -0.0123 -0.023 179.9731 -179.9912 0.0049 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 178 186 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 31 31 31 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= 9045 NPrTT= 46777 LenC2= 8265 LenP2D= 27449. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 6.04D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00038 0.00247 0.00296 0.00345 0.00650 0.01171 0.01703 0.01787 0.01986 0.02014 0.02035 0.02062 0.02073 0.02095 0.02240 0.02244 0.02258 0.02834 0.03730 0.03894 0.04132 0.04338 0.04791 0.04882 0.05318 0.05448 0.05583 0.05656 0.05917 0.07441 0.14941 0.15253 0.15799 0.15971 0.15992 0.15998 0.16002 0.16009 0.16064 0.16106 0.16315 0.16981 0.17296 0.19138 0.21982 0.22007 0.22798 0.23229 0.23859 0.24554 0.24707 0.25029 0.25137 0.25880 0.28828 0.29186 0.29930 0.30160 0.33885 0.33903 0.34078 0.34215 0.34255 0.34279 0.34528 0.34572 0.34776 0.35159 0.35183 0.35537 0.35563 0.36603 0.39646 0.40036 0.40845 0.42916 0.43508 0.45463 0.46146 0.47603 0.48059 0.49394 0.50092 0.51350 0.92060 0.94161 0.96545 RFO step: Lambda=-5.62943333D-08. 1 2 0.00115479 0.00000082 0.00000073 0.00000045 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 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 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 2.37293 2.37226 2.63835 1.88229 2.35756 2.77172 2.69551 2.69289 2.96643 2.91651 2.10211 2.92370 2.92645 2.08890 2.82815 2.83039 2.08512 2.09131 2.08828 2.09329 2.08823 2.08077 2.67733 2.65055 2.65030 2.68207 2.06805 2.68216 2.06805 2.67992 2.06966 2.06970 1.89518 2.14926 2.17424 1.95735 1.99624 1.86807 1.82470 2.02281 1.87941 1.85771 1.93560 1.92336 1.88674 1.91471 1.89680 1.90602 2.17604 2.26615 1.84098 2.17917 2.26433 1.83963 1.96165 1.94195 1.90919 1.89159 1.87623 1.88036 1.92871 1.91830 1.95142 1.87821 1.89798 1.88725 1.89246 2.27017 2.12055 1.89425 2.26992 2.11901 2.12898 1.96909 2.18447 2.05117 2.10852 2.12349 2.05164 2.10863 2.12292 2.11166 2.08841 2.08312 2.11235 2.08796 2.08288 -0.02028 -3.12511 2.03633 -1.98113 -0.01482 -1.18440 1.08132 3.04763 -0.06107 3.08525 -3.13233 0.01399 0.07034 -3.08174 3.14040 -0.01167 -0.57593 -2.69955 1.50181 -2.76237 1.39719 -0.68463 1.44367 -0.67995 -2.76177 -2.77466 0.40508 -0.52412 2.65561 1.56486 -1.53859 1.15344 -0.97162 -3.04708 -3.00106 1.15706 -0.91840 -0.91823 -3.04330 1.16443 1.11902 -3.09377 -0.99773 -1.01696 1.05344 -3.13370 -3.09412 -1.02372 1.07233 3.13595 -0.00115 -0.01071 3.13538 3.13481 -0.00675 0.00440 -3.13716 0.00392 -3.13771 3.14147 -0.00015 3.13633 -0.00233 -0.00026 -3.13892 -3.14108 -0.00289 0.00055 3.13875 0.00026 -3.13959 3.13889 -0.00096 -0.00055 3.13934 -3.13871 0.00118 0.00015 -3.13975 3.14001 0.00011 -0.00001 -0.00002 0.00005 -0.00001 -0.00002 0.00003 0.00001 0.00004 -0.00002 -0.00004 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00004 -0.00003 0.00004 0.00002 0.00000 -0.00005 0.00000 0.00000 0.00002 -0.00005 0.00001 0.00003 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00005 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 0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00000 -0.00002 -0.00004 -0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 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 0.00000 0.00000 0.00000 -0.00003 0.00001 -0.00007 -0.00002 0.00002 -0.00001 -0.00001 -0.00004 -0.00007 -0.00006 0.00000 0.00004 0.00004 -0.00002 0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00003 0.00000 0.00005 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00010 -0.00011 0.00013 -0.00004 0.00008 0.00008 0.00002 -0.00003 -0.00014 -0.00001 0.00001 -0.00008 0.00006 0.00003 0.00004 -0.00005 -0.00001 -0.00003 0.00004 0.00008 -0.00011 0.00003 -0.00003 0.00003 -0.00003 0.00006 0.00004 -0.00006 0.00005 -0.00007 0.00005 0.00006 0.00014 -0.00023 -0.00003 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00008 -0.00003 -0.00005 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00011 -0.00010 -0.00039 -0.00030 -0.00027 -0.00058 -0.00048 -0.00045 0.00002 -0.00005 0.00017 0.00010 -0.00020 0.00001 -0.00037 -0.00016 -0.00052 -0.00050 -0.00043 -0.00068 -0.00066 -0.00059 -0.00055 -0.00053 -0.00045 0.00104 0.00104 0.00119 0.00120 0.00099 0.00099 0.00007 0.00000 0.00008 -0.00001 -0.00008 0.00000 -0.00003 -0.00010 -0.00003 0.00015 0.00021 -0.00009 0.00018 0.00023 -0.00007 0.00014 0.00020 -0.00010 -0.00008 -0.00004 -0.00001 0.00003 0.00038 0.00024 0.00015 0.00001 -0.00009 0.00003 -0.00012 0.00000 -0.00003 0.00000 0.00001 0.00005 0.00013 0.00013 -0.00002 -0.00002 -0.00001 0.00001 -0.00004 -0.00003 0.00002 0.00001 0.00003 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00011 0.00001 -0.00002 0.00007 0.00005 0.00007 -0.00002 0.00001 0.00000 -0.00002 -0.00003 -0.00002 -0.00003 -0.00005 -0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00010 0.00004 0.00001 -0.00004 -0.00003 -0.00008 0.00006 0.00005 0.00006 -0.00007 -0.00002 0.00000 0.00001 0.00005 -0.00004 0.00000 0.00001 -0.00001 0.00000 -0.00004 0.00002 0.00002 -0.00003 -0.00005 0.00008 -0.00004 0.00001 0.00005 -0.00004 0.00009 0.00001 -0.00001 -0.00010 0.00005 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00011 -0.00010 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00012 -0.00003 -0.00030 -0.00032 -0.00039 -0.00017 -0.00018 -0.00026 0.00006 0.00017 -0.00006 0.00005 -0.00003 -0.00020 0.00009 -0.00007 -0.00062 -0.00067 -0.00067 -0.00053 -0.00058 -0.00058 -0.00052 -0.00057 -0.00057 0.00124 0.00108 0.00118 0.00101 0.00123 0.00107 -0.00021 -0.00009 -0.00016 -0.00019 -0.00007 -0.00014 -0.00018 -0.00006 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-0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00014 -0.00069 -0.00062 -0.00067 -0.00074 -0.00067 -0.00072 0.00008 0.00012 0.00011 0.00015 -0.00023 -0.00018 -0.00028 -0.00023 -0.00114 -0.00117 -0.00110 -0.00121 -0.00124 -0.00117 -0.00106 -0.00110 -0.00103 0.00228 0.00212 0.00237 0.00221 0.00222 0.00206 -0.00013 -0.00008 -0.00008 -0.00019 -0.00014 -0.00014 -0.00021 -0.00016 -0.00016 0.00032 0.00040 0.00023 0.00034 0.00042 0.00025 0.00033 0.00041 0.00024 0.00004 0.00004 -0.00001 0.00000 0.00027 0.00014 0.00022 0.00009 -0.00013 -0.00001 -0.00013 -0.00002 0.00001 0.00000 0.00002 0.00001 0.00015 0.00015 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 2.37291 2.37227 2.63839 1.88228 2.35756 2.77178 2.69556 2.69292 2.96634 2.91646 2.10211 2.92372 2.92646 2.08886 2.82813 2.83035 2.08513 2.09131 2.08827 2.09324 2.08824 2.08080 2.67733 2.65055 2.65031 2.68207 2.06805 2.68216 2.06805 2.67993 2.06966 2.06970 1.89517 2.14919 2.17439 1.95728 1.99629 1.86807 1.82478 2.02283 1.87933 1.85764 1.93559 1.92328 1.88681 1.91479 1.89680 1.90597 2.17604 2.26611 1.84102 2.17921 2.26424 1.83968 1.96159 1.94192 1.90923 1.89160 1.87628 1.88035 1.92871 1.91832 1.95148 1.87826 1.89802 1.88707 1.89245 2.27018 2.12055 1.89424 2.26994 2.11900 2.12905 1.96917 2.18432 2.05118 2.10853 2.12348 2.05165 2.10863 2.12290 2.11166 2.08840 2.08312 2.11234 2.08796 2.08289 -0.02027 -3.12524 2.03564 -1.98174 -0.01548 -1.18514 1.08066 3.04692 -0.06100 3.08537 -3.13221 0.01415 0.07010 -3.08192 3.14012 -0.01190 -0.57707 -2.70072 1.50071 -2.76358 1.39595 -0.68580 1.44261 -0.68104 -2.76280 -2.77238 0.40720 -0.52176 2.65782 1.56708 -1.53653 1.15331 -0.97170 -3.04717 -3.00125 1.15692 -0.91854 -0.91845 -3.04346 1.16426 1.11934 -3.09337 -0.99750 -1.01662 1.05386 -3.13345 -3.09379 -1.02331 1.07256 3.13599 -0.00110 -0.01071 3.13538 3.13508 -0.00661 0.00461 -3.13707 0.00379 -3.13772 3.14134 -0.00017 3.13634 -0.00233 -0.00024 -3.13891 -3.14094 -0.00273 0.00055 3.13875 0.00025 -3.13961 3.13890 -0.00096 -0.00054 3.13935 -3.13871 0.00118 0.00014 -3.13975 3.14000 0.00011 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000014 0.004698 0.001155 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.939101e-08 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 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 9 10 10 10 11 11 11 12 12 13 15 15 16 16 17 17 18 8 9 14 31 14 6 8 9 7 14 19 10 11 20 12 13 21 22 23 24 25 26 13 15 16 17 27 18 28 18 29 30 1.2557 1.2553 1.3962 0.9961 1.2476 1.4667 1.4264 1.425 1.5698 1.5434 1.1124 1.5472 1.5486 1.1054 1.4966 1.4978 1.1034 1.1067 1.1051 1.1077 1.105 1.1011 1.4168 1.4026 1.4025 1.4193 1.0944 1.4193 1.0944 1.4182 1.0952 1.0952 -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 14 6 6 8 5 5 5 7 7 14 6 6 6 10 10 11 1 1 5 2 2 5 7 7 7 21 21 22 7 7 7 24 24 25 8 8 13 9 9 12 3 3 4 12 12 17 13 13 18 15 15 18 16 16 17 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 31 8 9 9 7 14 19 14 19 19 10 11 20 11 20 20 5 12 12 5 13 13 21 22 23 22 23 23 24 25 26 25 26 26 13 15 15 12 16 16 4 6 6 17 27 27 18 28 28 18 29 29 17 30 30 108.5859 123.1434 124.575 112.148 114.376 107.0325 104.5473 115.8983 107.6824 106.4392 110.9017 110.2005 108.1022 109.7047 108.6785 109.207 124.6777 129.8411 105.4805 124.8573 129.7365 105.403 112.3945 111.2653 109.3883 108.38 107.5 107.7364 110.5067 109.9107 111.808 107.6135 108.7462 108.1315 108.4299 130.0709 121.4986 108.5326 130.0571 121.4103 121.9814 112.8205 125.1611 117.5231 120.8094 121.6673 117.55 120.8154 121.6343 120.9893 119.6569 119.3537 121.0286 119.6312 119.3401 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 31 31 8 8 8 9 9 9 6 6 9 9 6 6 8 8 5 5 5 14 14 14 19 19 19 5 5 7 7 19 19 6 6 6 11 11 11 20 20 20 6 6 6 10 10 10 20 20 20 1 1 5 5 2 2 5 5 8 8 15 15 8 8 13 13 9 9 12 12 12 12 27 27 13 13 28 28 15 15 29 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 14 14 6 6 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 4 6 7 14 19 7 14 19 1 12 1 12 2 13 2 13 10 11 20 10 11 20 10 11 20 3 4 3 4 3 4 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 13 15 13 15 12 16 12 16 9 16 9 16 17 27 17 27 18 28 18 28 18 29 18 29 17 30 17 30 16 30 16 -1.1619 -179.0554 116.6733 -113.5102 -0.8491 -67.8611 61.9553 174.6165 -3.4992 176.7717 -179.469 0.8018 4.0299 -176.5704 179.9315 -0.6688 -32.9983 -154.6728 86.0475 -158.2722 80.0532 -39.2265 82.7165 -38.9581 -158.2378 -158.9764 23.2092 -30.0301 152.1555 89.6597 -88.1547 66.0875 -55.6698 -174.585 -171.9479 66.2948 -52.6203 -52.6108 -174.368 66.7168 64.1149 -177.26 -57.1654 -58.2677 60.3575 -179.548 -177.2799 -58.6548 61.4398 179.6767 -0.0656 -0.6134 179.6443 179.6112 -0.3867 0.2519 -179.7461 0.2244 -179.7774 179.9931 -0.0087 179.6984 -0.1337 -0.0148 -179.847 -179.9708 -0.1654 0.0315 179.8369 0.0147 -179.8855 179.8454 -0.0548 -0.0314 179.8711 -179.8351 0.0674 0.0086 -179.8942 179.9091 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 234.14339999999987 AuxInfo=1/0/N:10,11,17,18,15,16,7,12,13,6,8,9,14,5,1,2,3,4/E:(1,2)(3,4)(5,6)(8,9)(11,12)(15,16)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,15.1,16.1,18.1/rA:31O1O1OO1NCCC3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s6;s1s5;s2s5;s7;s7;s8;s9s12;s3s4s6;s12;s13;s15;s16s17;s6;s7;s10;s10;s10;s11;s11;s11;s15;s16;s17;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.633161 0.000000 4.211657 4.474433 0.000000 4.892996 2.729714 2.264718 0.000000 2.355273 2.356921 3.330071 2.950110 0.000000 2.981125 2.984392 2.389313 2.447306 1.449225 0.000000 4.056874 3.200685 3.540991 3.164765 2.468665 1.548118 0.000000 1.217027 3.480114 4.047912 4.151625 1.379114 2.494324 3.550244 0.000000 3.479379 1.216939 4.183240 3.009973 1.378868 2.494094 3.084630 2.293810 0.000000 4.013116 3.947434 4.816813 4.598181 3.003518 2.597526 1.532926 3.656397 3.619374 0.000000 5.159217 4.447087 3.625356 3.628953 3.824198 2.547540 1.532399 4.861797 4.497854 2.514521 0.000000 2.370531 3.469728 5.192871 4.840636 2.264972 3.671453 4.562026 1.462351 2.306842 4.560334 6.003219 0.000000 3.470451 2.368540 5.257320 4.299677 2.264757 3.671299 4.352395 2.306441 1.462556 4.542358 5.829089 1.387135 0.000000 3.970418 3.152821 1.361308 1.222956 2.381377 1.521445 2.598432 3.450095 3.001144 3.970310 3.065188 4.445867 4.244290 0.000000 3.033268 4.730344 6.370759 6.153193 3.618637 4.983665 5.870413 2.575913 3.628796 5.693731 7.305664 1.379636 2.419330 5.747981 0.000000 4.731678 3.029909 6.478451 5.264361 3.618473 4.983566 5.534232 3.628460 2.576098 5.664327 7.010415 2.419298 1.379717 5.426310 2.847287 0.000000 4.403242 5.088766 7.414490 6.865885 4.580286 6.016346 6.796803 3.785785 4.191507 6.624252 8.287260 2.369598 2.751601 6.671514 1.397806 2.443080 0.000000 5.091097 4.400145 7.460647 6.489697 4.580243 6.016330 6.655651 4.191190 3.786074 6.611687 8.159991 2.751514 2.369721 6.536828 2.443017 1.397884 1.409944 0.000000 2.553342 4.027869 2.372902 3.281213 2.069791 1.098007 2.155029 2.554481 3.364152 2.837102 2.801494 3.958362 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13246 0.85919 0.97503 0.83948 1.32763 1.06486 1.00804 0.41576 0.21707 0.33285 1.13248 0.85914 0.97683 0.84664 1.31965 1.08007 0.99574 0.37677 0.23171 0.32351 1.13230 0.85941 0.95300 0.87024 1.20054 1.21411 1.05889 0.43633 0.41088 0.25816 1.13251 0.85914 0.97893 0.83760 1.06846 1.06996 1.25414 0.36851 0.18181 0.42243 1.15911 0.83093 0.82280 0.69987 0.98358 1.01634 1.13509 0.11201 0.05933 0.39689 1.17425 0.81401 0.73388 0.60869 0.76486 0.95788 0.91766 -0.03093 0.11283 0.06090 1.17428 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0.25954 0.51373 0.26872 0.51311 0.25944 0.51450 0.27224 0.51370 0.26445 0.51638 0.25002 0.51601 0.20888 0.51573 0.20736 0.51856 0.23957 0.51847 0.23941 0.47725 0.14030 1.4051 -0.6542 0.2133 1.5645 -81.0366 -118.0092 -98.5951 3.5802 2.3992 -4.3974 18.1771 -18.7956 0.6185 3.5802 2.3992 -4.3974 72.4767 7.7370 -36.3496 34.9300 6.7256 -16.7957 -26.3908 14.0630 3.7303 17.1801 -3530.4604 -1022.4165 -737.9172 -50.8510 96.3174 25.2484 9.0790 107.5368 -23.0470 -783.3282 -732.5399 -313.1496 9.1683 11.4283 -41.5512 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.14339999999987 AuxInfo=1/0/N:10,11,17,18,15,16,7,12,13,6,8,9,14,5,1,2,3,4/E:(1,2)(3,4)(5,6)(8,9)(11,12)(15,16)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,15.1,16.1,18.1/rA:31O1O1OO1NCCC3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s6;s1s5;s2s5;s7;s7;s8;s9s12;s3s4s6;s12;s13;s15;s16s17;s6;s7;s10;s10;s10;s11;s11;s11;s15;s16;s17;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.705384 0.000000 5.118081 3.999229 0.000000 4.144352 3.287812 2.313165 0.000000 2.376882 2.377262 3.648899 2.760718 0.000000 2.950048 2.981161 2.450022 2.481128 1.466733 0.000000 4.040957 3.318108 2.859916 3.777396 2.552647 1.569768 0.000000 1.255698 3.565408 4.791252 3.608489 1.426403 2.544336 3.658148 0.000000 3.564586 1.255346 4.218443 3.128881 1.425014 2.560114 3.271431 2.365990 0.000000 3.999532 3.659040 4.385970 4.927237 2.841123 2.567257 1.547157 3.600917 3.415386 0.000000 4.761505 4.802794 3.021318 4.561804 3.840642 2.557581 1.548611 4.737191 4.757007 2.531321 0.000000 2.494897 3.591042 5.859405 4.356210 2.326798 3.745748 4.733982 1.496593 2.366340 4.464460 6.005757 0.000000 3.589561 2.494622 5.588382 4.125779 2.325470 3.751677 4.561888 2.363839 1.497780 4.377793 6.015656 1.416782 0.000000 3.953891 3.140269 1.396153 1.247568 2.420615 1.543353 2.638648 3.506129 3.060278 3.944799 3.326166 4.514928 4.314957 0.000000 3.205840 4.882139 7.199718 5.566609 3.704364 5.081015 6.063121 2.628629 3.706467 5.647189 7.274827 1.402612 2.459903 5.835539 0.000000 4.880558 3.204666 6.748054 5.197874 3.702858 5.090335 5.789153 3.703563 2.629445 5.507808 7.292002 2.458724 1.402479 5.519894 2.880536 0.000000 4.593676 5.270214 8.134661 6.397712 4.683003 6.133204 7.032653 3.861424 4.275825 6.559222 8.364070 2.412786 2.799169 6.773612 1.419288 2.469977 0.000000 5.269393 4.592819 7.941459 6.242825 4.682122 6.136728 6.917805 4.273088 3.862732 6.500384 8.371182 2.797762 2.413059 6.641787 2.469454 1.419337 1.418155 0.000000 2.420853 4.024665 2.921700 2.957594 2.051425 1.112387 2.182282 2.528801 3.402748 2.978855 2.608687 3.964860 4.338214 2.142673 5.153151 5.732600 6.369470 6.608481 0.000000 4.904869 2.904384 2.725278 3.808005 3.006416 2.182748 1.105399 4.315972 3.281138 2.170490 2.178629 5.182440 4.706816 2.732347 6.558455 5.784105 7.369698 7.042975 3.059909 0.000000 4.094606 3.025091 4.813489 4.970057 2.644682 2.892592 2.216294 3.406980 2.791543 1.103400 3.508594 3.914512 3.612750 4.177793 5.074263 4.596876 5.809577 5.610320 3.507971 2.495899 0.000000 3.380777 4.360409 4.881066 5.235142 2.954994 2.793067 2.204634 3.279077 3.817966 1.106676 2.843321 4.264428 4.526517 4.313961 5.299842 5.724996 6.350415 6.529364 2.804706 3.100235 1.792287 0.000000 5.032101 4.423406 4.976583 5.846391 3.926814 3.521602 2.179453 4.693442 4.375907 1.105069 2.702175 5.503762 5.346605 4.783921 6.640975 6.374927 7.492776 7.377928 3.902381 2.542467 1.781008 1.786344 0.000000 4.341703 5.433087 3.707719 4.964043 4.012916 2.838354 2.197071 4.595184 5.145019 2.766175 1.107719 5.966933 6.230466 3.806465 7.121298 7.566792 8.318462 8.509654 2.453870 3.101810 3.820264 2.626624 3.005258 0.000000 5.691716 5.342770 3.816971 5.519433 4.688686 3.520467 2.187438 5.619591 5.444087 2.773075 1.105042 6.800440 6.715322 4.274433 8.062036 7.916211 9.090572 9.027022 3.671296 2.505684 3.755029 3.216879 2.481648 1.785765 0.000000 5.207015 5.082128 2.341418 4.246423 4.237047 2.798359 2.208516 5.198934 5.134399 3.505950 1.101096 6.498621 6.467868 3.035928 7.798560 7.747039 8.892343 8.869886 2.834661 2.550082 4.382168 3.847481 3.735687 1.795390 1.786292 0.000000 3.066582 5.767144 7.642227 6.059455 4.241362 5.477730 6.496746 2.933734 4.540169 6.059810 7.550180 2.176541 3.452804 6.294703 1.094366 3.974845 2.200648 3.468488 5.326957 7.131206 5.636197 5.527489 7.046110 7.239242 8.369571 8.079537 0.000000 5.765592 3.064989 6.879699 5.453429 4.239882 5.493851 6.041998 4.537677 2.934270 5.830660 7.580290 3.451990 2.176484 5.772847 3.974852 1.094364 3.468654 2.200345 6.283890 5.835017 4.863272 6.229988 6.600524 7.996062 8.121962 7.992841 5.069122 0.000000 5.360168 6.360122 9.176180 7.389951 5.721137 7.155010 8.064274 4.787565 5.369803 7.531403 9.358863 3.410208 3.894243 7.803606 2.179946 3.454081 1.095219 2.175641 7.313809 8.439310 6.795166 7.244948 8.443340 9.248761 10.086783 9.902799 2.535816 4.365608 0.000000 6.359413 5.358486 8.873943 7.153485 5.719965 7.160422 7.887933 5.367054 4.788390 7.441371 9.370159 3.892864 3.410225 7.601999 3.453624 2.179730 2.175511 1.095240 7.677457 7.934125 6.494459 7.519363 8.263876 9.549608 9.986142 9.867471 4.365658 2.534911 2.491690 0.000000 5.806442 4.465947 0.996068 2.377218 4.351502 3.308632 3.832396 5.456181 4.775564 5.346520 3.975295 6.429680 6.095289 1.956495 7.737315 7.166576 8.608769 8.361721 3.751511 3.583684 5.701156 5.854780 5.935862 4.646906 4.718058 3.188791 8.201381 7.232297 9.639294 9.249398 0.000000 0.8061766 0.2765139 0.2632292 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= 202 202 202 202 202 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 9045 NPrTT= 46777 LenC2= 8224 LenP2D= 27266. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 6.44D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 202 202 202 202 202 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -857.322642735795 -857.068061973379 0.254580762415 -857.633175937263 -0.565113963884 -857.649247182563 -0.016071245300 -857.734362303079 -0.085115120516 -857.767868888909 -0.033506585830 -857.772867810761 -0.004998921852 -857.773048929973 -0.000181119212 -857.773145406153 -0.000096476179 -857.773149590996 -0.000004184843 -857.773212446356 -0.000062855360 -857.773212394718 0.000000051638 -857.773212644869 -0.000000250151 -857.773212739135 -0.000000094266 -857.773212776306 -0.000000037171 -857.773212777805 -0.000000001499 -857.773212777927 -0.000000000122 -857.773212777947 -0.000000000020 -857.773212777985 -0.000000000038 -857.773212778 19 8.552023872373e+02 -4.689930363374e+03 1.634153793177e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 402653184 MDV= 175201612 LenX= 175201612 LenY= 175158735 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.52799835e-01 -2.57391111e-01 8.39294025e-02 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 8 8 8 8 7 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 -0.028039923 -0.055171371 -0.019319036 -0.031596576 0.045198853 0.022473697 -0.007740320 -0.028032532 -0.012401699 0.000712064 0.038998030 -0.001088764 -0.038920844 -0.008494062 -0.002479922 -0.007243671 -0.013294489 0.005985009 -0.011838565 0.017986836 0.011039507 0.035280786 0.013911776 0.004069730 0.037551270 0.000932567 0.000349512 0.005639476 -0.004537163 -0.009040915 -0.001237460 -0.002865070 -0.005688054 0.006635407 0.001231250 0.000762768 0.007306880 -0.000456369 -0.000822224 -0.006293224 -0.012682195 0.014299272 0.007078168 -0.011611213 -0.003981527 0.004002772 0.012376753 0.004507882 0.011621314 0.003392729 0.001216538 0.012131501 -0.000994939 -0.000332217 0.002195276 -0.005196428 -0.002855030 0.004573446 0.007278393 -0.002210878 0.007388850 -0.000435265 0.001514375 -0.000590738 -0.008231707 -0.000647341 -0.003644167 0.002380423 0.003525925 -0.003835683 -0.006881398 -0.002437748 -0.001198973 0.000543048 0.005286857 -0.003553810 0.004689023 -0.004402128 -0.001060696 -0.007150259 -0.002528732 -0.002828310 0.006747020 0.002323364 0.005604661 -0.001689786 -0.000636314 0.004948887 0.002764528 0.000954710 -0.003047801 0.009293017 -0.007436616 0.055171371 0.013800896 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -857.802235205120 -857.802326910061 -0.000091704941 -857.802327111616 -0.000000201555 -857.802327185519 -0.000000073904 -857.802327533226 -0.000000347707 -857.802327543144 -0.000000009917 -857.802327543691 -0.000000000548 -857.802327543764 -0.000000000073 -857.802327543810 -0.000000000046 -857.802327543819 -0.000000000009 -857.802327544 10 8.537757361665e+02 -4.648934791771e+03 1.614596538577e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 402653184 MDV= 175201612 LenX= 175201612 LenY= 175158735 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= 21321 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.822055 -18.775677 -18.775674 -18.773656 -14.062268 -10.048585 -10.032343 -10.031259 -9.972911 -9.944978 -9.944360 -9.940337 -9.940033 -9.939103 -9.938815 -9.917655 -9.887213 -9.882142 -1.029761 -0.992374 -0.973998 -0.947752 -0.893684 -0.815195 -0.760945 -0.716668 -0.712272 -0.671675 -0.624010 -0.620369 -0.603903 -0.570076 -0.563780 -0.531601 -0.515761 -0.483539 -0.467880 -0.456368 -0.438223 -0.426140 -0.424964 -0.416447 -0.414346 -0.404914 -0.390635 -0.386427 -0.381795 -0.369743 -0.359684 -0.354828 -0.349810 -0.345786 -0.343385 -0.336570 -0.334401 -0.312010 -0.295832 -0.295303 -0.283337 -0.261247 -0.258558 -0.248642 -0.246054 -0.241337 -0.229487 -0.125682 -0.081362 -0.061221 -0.024415 0.007482 0.031285 0.078887 0.083853 0.093545 0.094620 0.102651 0.105862 0.114149 0.119425 0.122738 0.126771 0.136141 0.138024 0.143667 0.155183 0.161909 0.180036 0.183103 0.184649 0.189269 0.193209 0.207117 0.211999 0.217993 0.223315 0.243401 0.246956 0.248875 0.253541 0.263560 0.268801 0.278650 0.281999 0.297584 0.304564 0.308088 0.317292 0.320014 0.325737 0.329150 0.331209 0.343033 0.347749 0.352129 0.365833 0.371111 0.374628 0.380199 0.394589 0.406891 0.415599 0.420560 0.429351 0.434634 0.445342 0.453987 0.458509 0.471256 0.485594 0.489768 0.504301 0.510415 0.529448 0.531922 0.539342 0.561593 0.595510 0.596636 0.604727 0.616736 0.639527 0.652939 0.657681 0.668383 0.673695 0.716814 0.743243 0.760849 0.767234 0.784647 0.800193 0.838284 0.847414 0.854460 0.875818 0.887159 0.901733 0.907641 0.922641 0.931420 0.953915 0.964115 0.982307 0.984590 0.999940 1.015862 1.037477 1.063549 1.076897 1.098389 1.124583 1.142635 1.151790 1.157610 1.172149 1.175249 1.227464 1.234548 1.275416 1.301705 1.323991 1.377185 1.437467 1.538880 1.594431 1.677124 1.725308 1.748194 22.250923 22.400247 22.464832 22.521966 22.552862 22.556507 22.574010 22.617507 22.655043 22.661614 22.667236 22.669075 22.766715 31.516466 41.443807 41.523775 41.545021 41.556564 29.115889 29.116958 29.116761 29.116686 22.043582 15.957101 15.955465 15.955277 15.957566 15.951036 15.951000 15.954620 15.954768 15.956159 15.956250 15.959586 15.956591 15.956462 2.501142 2.383863 2.662176 2.853346 2.212449 1.538498 1.475551 1.562045 1.669478 1.609965 1.956986 1.411622 1.637148 1.582572 1.733091 1.393075 1.349790 1.460630 1.487140 1.321117 1.662496 1.993865 1.565125 1.475762 1.377788 1.541173 2.003690 1.285986 2.243883 1.673396 1.608051 1.708399 1.401080 1.367916 1.388738 1.451050 1.148527 1.446151 1.367892 1.329721 2.208444 1.709383 1.255001 2.320610 1.901425 2.272942 2.445929 1.926697 1.560706 2.309494 1.738472 2.136174 1.658499 1.671361 1.330585 1.541943 1.729098 1.309134 1.239110 1.456894 1.165818 1.542768 1.191229 1.954205 1.361423 1.558203 1.822977 1.446515 1.439030 1.553394 1.638046 1.197167 1.507679 1.255934 2.214743 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105.853979 105.842876 105.840616 105.841583 8.537757361665D+02 PT8721S 2017-07-12T15:51:58.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O O N 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 -0.172386 -0.142534 -0.393865 -0.173488 -0.215949 -0.114040 -0.080842 0.054291 0.093417 -0.708328 -0.718486 0.137412 0.153365 0.128445 -0.358974 -0.357802 -0.216427 -0.217622 0.274382 0.272816 0.224414 0.217555 0.227457 0.213262 0.221854 0.233602 0.275119 0.276906 0.241878 0.242115 0.382452 0.00000 -10.04859 -10.03234 -10.03126 -9.97291 -9.94498 -9.94436 -9.94034 -9.94003 -9.93910 -9.93881 -9.91765 -9.88721 -9.88214 -1.02976 -0.99237 -0.97400 -0.94775 -0.89368 -0.81520 -0.76094 -0.71667 -0.71227 -0.67168 -0.62401 -0.62037 -0.60390 -0.57008 -0.56378 -0.53160 -0.51576 -0.48354 -0.46788 -0.45637 -0.43822 -0.42614 -0.42496 -0.41645 -0.41435 -0.40491 -0.39063 -0.38643 -0.38180 -0.36974 -0.35968 -0.35483 -0.34981 -0.34579 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5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13254 0.85912 0.97889 0.85657 1.29920 1.06068 1.00793 0.41072 0.24462 0.34808 1.13254 0.85911 0.97837 0.86057 1.27438 1.08587 1.00773 0.37885 0.25882 0.35130 1.13237 0.85937 0.95493 0.88658 1.08246 1.17697 1.18724 0.31018 0.41062 0.40848 1.13255 0.85913 0.97833 0.85293 1.19989 1.09750 1.07614 0.37176 0.36425 0.28399 1.15923 0.83091 0.82012 0.74821 0.96105 0.99142 1.12611 0.13044 0.10007 0.40669 1.17434 0.81400 0.73339 0.61589 0.76233 0.94478 0.89926 -0.02743 0.12109 0.06464 1.17435 0.81416 0.72724 0.55875 0.85607 0.92821 0.81968 0.01411 0.12744 0.02257 1.17454 0.81386 0.79417 0.22549 0.90188 0.84163 0.74242 0.17811 0.09338 0.15213 1.17453 0.81381 0.79236 0.24202 0.91177 0.83135 0.74401 0.13032 0.10890 0.15215 1.17425 0.81429 0.72289 0.71357 0.91058 0.91133 0.88444 0.20428 0.21352 0.17006 1.17424 0.81429 0.72357 0.71058 0.87401 0.90169 0.93328 0.15757 0.19678 0.24565 1.17431 0.81375 0.75015 0.50432 0.91442 0.90608 0.80308 -0.04492 -0.18774 0.18370 1.17431 0.81376 0.75044 0.50485 0.90869 0.91182 0.80255 -0.04822 -0.20766 0.18245 1.17469 0.81389 0.81123 0.23460 0.78314 0.78696 0.84782 0.08138 0.15433 0.15427 1.17439 0.81401 0.75566 0.56010 0.91153 0.93886 0.75822 0.04364 0.18815 0.21153 1.17439 0.81401 0.75556 0.55927 0.91203 0.93872 0.75803 0.04666 0.18811 0.21123 1.17444 0.81415 0.75931 0.52561 0.93986 0.89806 0.75663 0.12185 0.00829 0.21293 1.17444 0.81415 0.75941 0.52506 0.93414 0.90296 0.75705 0.09441 0.03200 0.21740 0.50024 0.22454 0.51414 0.23918 0.51310 0.25208 0.51008 0.26911 0.51031 0.26876 0.50992 0.28585 0.51076 0.27470 0.50933 0.22555 0.51084 0.21911 0.51082 0.21852 0.51417 0.24648 0.51418 0.24647 0.47071 0.14192 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 O O O O N 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 -0.198350 -0.187541 -0.409198 -0.216467 -0.274256 -0.102285 -0.042581 0.082393 0.098770 -0.719210 -0.731667 0.182837 0.207013 0.157683 -0.356104 -0.358011 -0.211127 -0.211011 0.275214 0.246673 0.234816 0.220813 0.220927 0.204225 0.214538 0.265122 0.270049 0.270663 0.239359 0.239349 0.387366 0.00000 6.22931887e-01 -2.00691706e-03 5.01575718e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5833 -0.0051 1.2749 2.0328 -76.8449 -111.2834 -107.8016 -1.1161 3.7577 -2.5393 21.7984 -12.6401 -9.1583 -1.1161 3.7577 -2.5393 80.7583 22.2379 -4.4015 15.7323 20.2660 -23.6374 -15.9214 4.0669 -4.8889 21.3268 -3677.6509 -998.6470 -830.7212 -97.5022 121.7810 -23.3952 12.6593 22.5607 42.6553 -742.9520 -783.0937 -298.0956 -7.0493 40.6652 -26.1598 0 -857.8023275 4.079E-9 1.307E-5 16.206574,-9.397599,-6.808975,-0.8297915,2.7937265,-1.8878956 C01 [X(C13H13N1O4)] 0.6229319 -0.0020069 0.5015757 @ 0.000011732 0.000003667 0.000007488 0.000019196 -0.000007650 -0.000004330 -0.000052532 -0.000000008 0.000025373 -0.000000212 -0.000010870 0.000018359 -0.000024359 -0.000009000 0.000023360 0.000002113 -0.000005169 -0.000014575 0.000008947 0.000001021 0.000003922 0.000009588 0.000011992 -0.000015420 0.000036230 0.000025301 -0.000008794 0.000004055 -0.000001146 0.000017286 0.000027639 -0.000003146 -0.000016266 -0.000008285 -0.000011260 -0.000001736 -0.000019091 0.000016816 0.000009775 0.000038398 -0.000027730 -0.000026906 -0.000001615 0.000003658 0.000002994 -0.000000467 -0.000001437 0.000000762 0.000004953 0.000002612 0.000002261 0.000003013 0.000006481 0.000002525 -0.000015510 0.000003274 -0.000003206 -0.000001512 -0.000018459 0.000001725 -0.000008315 0.000000847 -0.000006273 -0.000003712 0.000002046 0.000000502 -0.000000118 -0.000002824 -0.000004033 0.000000224 0.000010873 -0.000003181 -0.000012075 0.000006403 -0.000010696 -0.000017579 0.000001873 -0.000014596 0.000002495 0.000003478 0.000004130 -0.000000819 0.000000903 0.000001494 -0.000000620 0.000003782 0.000003820 -0.000002906 0.000003906 0.000002381 0.000001145 -0.000010234 0.000001858 234.14339999999987 AuxInfo=1/0/N:10,11,17,18,15,16,7,12,13,6,8,9,14,5,1,2,3,4/E:(1,2)(3,4)(5,6)(8,9)(11,12)(15,16)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,15.1,16.1,18.1/rA:31O1O1OO1NCCC3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s6;s1s5;s2s5;s7;s7;s8;s9s12;s3s4s6;s12;s13;s15;s16s17;s6;s7;s10;s10;s10;s11;s11;s11;s15;s16;s17;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000138417 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C13H13NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 234.14339999999987 0 1 AuxInfo=1/0/N:10,11,17,18,15,16,7,12,13,6,8,9,14,5,1,2,3,4/E:(1,2)(3,4)(5,6)(8,9)(11,12)(15,16)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,15.1,16.1,18.1/rA:31O1O1OO1NCCC3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s6;s1s5;s2s5;s7;s7;s8;s9s12;s3s4s6;s12;s13;s15;s16s17;s6;s7;s10;s10;s10;s11;s11;s11;s15;s16;s17;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17011.inp" -scrdir="/scratch/" chk=000138417-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000138417 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 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000285 0.000051 0.064008 0.019453 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.593953e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1322.7602223900 206 484 206 65 65 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 31 31 31 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 0 234.14339999999987 AuxInfo=1/0/N:10,11,17,18,15,16,7,12,13,6,8,9,14,5,1,2,3,4/E:(1,2)(3,4)(5,6)(8,9)(11,12)(15,16)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,15.1,16.1,18.1/rA:31O1O1OO1NCCC3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s6;s1s5;s2s5;s7;s7;s8;s9s12;s3s4s6;s12;s13;s15;s16s17;s6;s7;s10;s10;s10;s11;s11;s11;s15;s16;s17;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.705384 0.000000 5.118081 3.999228 0.000000 4.144352 3.287811 2.313164 0.000000 2.376882 2.377262 3.648899 2.760718 0.000000 2.950047 2.981162 2.450022 2.481128 1.466733 0.000000 4.040957 3.318108 2.859916 3.777395 2.552647 1.569768 0.000000 1.255698 3.565408 4.791252 3.608489 1.426403 2.544336 3.658148 0.000000 3.564586 1.255346 4.218443 3.128881 1.425014 2.560114 3.271431 2.365990 0.000000 3.999531 3.659040 4.385969 4.927237 2.841124 2.567256 1.547157 3.600917 3.415386 0.000000 4.761505 4.802793 3.021317 4.561804 3.840642 2.557581 1.548611 4.737191 4.757007 2.531321 0.000000 2.494897 3.591042 5.859404 4.356210 2.326797 3.745747 4.733981 1.496593 2.366340 4.464459 6.005757 0.000000 3.589562 2.494622 5.588382 4.125780 2.325470 3.751677 4.561888 2.363839 1.497780 4.377793 6.015656 1.416782 0.000000 3.953891 3.140269 1.396153 1.247568 2.420615 1.543353 2.638648 3.506129 3.060278 3.944798 3.326165 4.514928 4.314957 0.000000 3.205840 4.882139 7.199718 5.566609 3.704363 5.081015 6.063121 2.628629 3.706467 5.647188 7.274827 1.402612 2.459903 5.835539 0.000000 4.880558 3.204666 6.748054 5.197874 3.702858 5.090335 5.789152 3.703562 2.629445 5.507808 7.292002 2.458724 1.402479 5.519894 2.880535 0.000000 4.593677 5.270215 8.134661 6.397713 4.683003 6.133204 7.032653 3.861424 4.275825 6.559222 8.364070 2.412787 2.799170 6.773612 1.419288 2.469977 0.000000 5.269393 4.592819 7.941458 6.242825 4.682121 6.136727 6.917804 4.273087 3.862732 6.500384 8.371181 2.797762 2.413058 6.641786 2.469453 1.419337 1.418155 0.000000 2.420853 4.024665 2.921699 2.957593 2.051426 1.112386 2.182282 2.528802 3.402749 2.978855 2.608687 3.964860 4.338215 2.142672 5.153152 5.732600 6.369470 6.608481 0.000000 4.904868 2.904384 2.725279 3.808005 3.006417 2.182748 1.105399 4.315972 3.281138 2.170490 2.178629 5.182440 4.706816 2.732347 6.558455 5.784105 7.369698 7.042974 3.059909 0.000000 4.094606 3.025091 4.813489 4.970057 2.644683 2.892593 2.216295 3.406980 2.791543 1.103400 3.508594 3.914512 3.612750 4.177793 5.074263 4.596876 5.809577 5.610319 3.507972 2.495898 0.000000 3.380777 4.360410 4.881066 5.235143 2.954995 2.793067 2.204634 3.279077 3.817966 1.106676 2.843321 4.264428 4.526518 4.313961 5.299842 5.724996 6.350416 6.529364 2.804707 3.100235 1.792288 0.000000 5.032101 4.423406 4.976583 5.846391 3.926815 3.521601 2.179453 4.693442 4.375907 1.105069 2.702175 5.503762 5.346605 4.783920 6.640974 6.374926 7.492776 7.377927 3.902381 2.542466 1.781008 1.786344 0.000000 4.341703 5.433087 3.707720 4.964043 4.012916 2.838354 2.197071 4.595183 5.145019 2.766174 1.107720 5.966933 6.230466 3.806465 7.121298 7.566792 8.318462 8.509653 2.453870 3.101810 3.820264 2.626623 3.005258 0.000000 5.691716 5.342770 3.816972 5.519433 4.688687 3.520467 2.187439 5.619591 5.444087 2.773075 1.105043 6.800440 6.715322 4.274433 8.062036 7.916210 9.090572 9.027022 3.671296 2.505684 3.755029 3.216878 2.481647 1.785765 0.000000 5.207016 5.082129 2.341419 4.246424 4.237048 2.798359 2.208517 5.198934 5.134399 3.505950 1.101096 6.498621 6.467869 3.035928 7.798560 7.747039 8.892344 8.869885 2.834661 2.550083 4.382169 3.847481 3.735687 1.795390 1.786292 0.000000 3.066582 5.767144 7.642227 6.059454 4.241362 5.477730 6.496745 2.933733 4.540169 6.059809 7.550180 2.176541 3.452803 6.294702 1.094366 3.974845 2.200648 3.468488 5.326958 7.131205 5.636197 5.527489 7.046110 7.239242 8.369571 8.079538 0.000000 5.765592 3.064989 6.879698 5.453429 4.239882 5.493851 6.041997 4.537677 2.934270 5.830659 7.580290 3.451990 2.176483 5.772847 3.974852 1.094365 3.468655 2.200346 6.283890 5.835016 4.863271 6.229988 6.600524 7.996061 8.121962 7.992841 5.069122 0.000000 5.360168 6.360122 9.176179 7.389951 5.721136 7.155010 8.064274 4.787565 5.369802 7.531402 9.358863 3.410208 3.894242 7.803606 2.179945 3.454080 1.095218 2.175640 7.313809 8.439310 6.795165 7.244948 8.443339 9.248761 10.086783 9.902799 2.535816 4.365608 0.000000 6.359413 5.358487 8.873943 7.153485 5.719965 7.160422 7.887933 5.367054 4.788390 7.441370 9.370159 3.892864 3.410225 7.602000 3.453624 2.179731 2.175511 1.095241 7.677457 7.934125 6.494459 7.519363 8.263876 9.549608 9.986142 9.867472 4.365657 2.534913 2.491689 0.000000 5.806442 4.465946 0.996067 2.377218 4.351502 3.308632 3.832396 5.456181 4.775563 5.346520 3.975294 6.429679 6.095289 1.956495 7.737315 7.166575 8.608769 8.361720 3.751510 3.583684 5.701156 5.854780 5.935861 4.646906 4.718057 3.188791 8.201381 7.232297 9.639294 9.249398 0.000000 C13H13NO4 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 0 234.14339999999987 AuxInfo=1/0/N:10,11,17,18,15,16,7,12,13,6,8,9,14,5,1,2,3,4/E:(1,2)(3,4)(5,6)(8,9)(11,12)(15,16)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,15.1,16.1,18.1/rA:31O1O1OO1NCCC3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s6;s1s5;s2s5;s7;s7;s8;s9s12;s3s4s6;s12;s13;s15;s16s17;s6;s7;s10;s10;s10;s11;s11;s11;s15;s16;s17;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8061766 0.2765140 0.2632292 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= 9045 NPrTT= 46777 LenC2= 8224 LenP2D= 27266. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 6.44D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 201 202 202 202 202 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -857.364873787082 -857.063231315462 0.301642471619 -857.664197826840 -0.600966511378 -857.755574629063 -0.091376802222 -857.794335632006 -0.038761002943 -857.800988474053 -0.006652842048 -857.802187314551 -0.001198840498 -857.802296875665 -0.000109561114 -857.802301937729 -0.000005062064 -857.802305594304 -0.000003656575 -857.802338780612 -0.000033186308 -857.802338567755 0.000000212857 -857.802338963792 -0.000000396038 -857.802338993848 -0.000000030056 -857.802339028715 -0.000000034867 -857.802339030059 -0.000000001343 -857.802339030182 -0.000000000124 -857.802339030217 -0.000000000035 -857.802339030220 -0.000000000002 -857.802339030 19 8.537756162808e+02 -4.648934634927e+03 1.614596457226e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886681. IVT= 148732 IEndB= 148732 NGot= 939524096 MDV= 712072184 LenX= 712072184 LenY= 712029307 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231747209. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 9.55D-15 1.04D-09 XBig12= 4.02D+02 1.21D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 9.55D-15 1.04D-09 XBig12= 1.63D+02 2.76D+00. 93 vectors produced by pass 2 Test12= 9.55D-15 1.04D-09 XBig12= 4.83D-01 1.02D-01. 93 vectors produced by pass 3 Test12= 9.55D-15 1.04D-09 XBig12= 3.67D-04 2.08D-03. 69 vectors produced by pass 4 Test12= 9.55D-15 1.04D-09 XBig12= 4.55D-08 2.25D-05. 11 vectors produced by pass 5 Test12= 9.55D-15 1.04D-09 XBig12= 6.25D-12 4.09D-07. 3 vectors produced by pass 6 Test12= 9.55D-15 1.04D-09 XBig12= 1.45D-15 3.84D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 455 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 216.005 0.603 135.153 1.969 -24.521 121.213 373.294 -1.398 296.335 15.077 -115.946 258.665 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2177.100S 2017-07-12T16:01:25.000+02:00 -18.82206 -18.77568 -18.77567 -18.77365 -14.06227 -10.04859 -10.03235 -10.03126 -9.97292 -9.94499 -9.94437 -9.94034 -9.94004 -9.93911 -9.93882 -9.91765 -9.88720 -9.88214 -1.02976 -0.99237 -0.97400 -0.94775 -0.89368 -0.81520 -0.76095 -0.71667 -0.71228 -0.67167 -0.62401 -0.62037 -0.60390 -0.57008 -0.56378 -0.53160 -0.51576 -0.48354 -0.46788 -0.45637 -0.43823 -0.42614 -0.42496 -0.41645 -0.41435 -0.40491 -0.39064 -0.38642 -0.38179 -0.36974 -0.35968 -0.35483 -0.34981 -0.34579 -0.34338 -0.33657 -0.33440 -0.31201 -0.29583 -0.29530 -0.28334 -0.26125 -0.25856 -0.24864 -0.24605 -0.24133 -0.22949 -0.12568 -0.08137 -0.06123 -0.02441 0.00748 0.03129 0.07889 0.08385 0.09354 0.09461 0.10264 0.10585 0.11414 0.11943 0.12274 0.12677 0.13614 0.13803 0.14366 0.15519 0.16192 0.18004 0.18310 0.18465 0.18926 0.19320 0.20711 0.21199 0.21799 0.22331 0.24338 0.24696 0.24886 0.25353 0.26355 0.26880 0.27866 0.28196 0.29756 0.30456 0.30807 0.31728 0.32001 0.32572 0.32913 0.33120 0.34304 0.34777 0.35210 0.36582 0.37112 0.37458 0.38020 0.39454 0.40682 0.41557 0.42056 0.42932 0.43462 0.44534 0.45398 0.45853 0.47123 0.48555 0.48975 0.50432 0.51040 0.52945 0.53193 0.53933 0.56158 0.59549 0.59662 0.60476 0.61673 0.63950 0.65293 0.65768 0.66835 0.67369 0.71678 0.74323 0.76085 0.76724 0.78464 0.80019 0.83829 0.84738 0.85444 0.87583 0.88716 0.90172 0.90764 0.92265 0.93143 0.95391 0.96411 0.98229 0.98455 0.99991 1.01585 1.03744 1.06355 1.07692 1.09839 1.12457 1.14262 1.15178 1.15761 1.17212 1.17523 1.22743 1.23454 1.27542 1.30170 1.32400 1.37718 1.43746 1.53888 1.59441 1.67709 1.72531 1.74819 22.25092 22.40024 22.46483 22.52197 22.55286 22.55650 22.57401 22.61750 22.65505 22.66162 22.66723 22.66907 22.76671 31.51646 41.44381 41.52377 41.54502 41.55657 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 O O O O N 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 -0.198313 -0.187564 -0.409182 -0.216448 -0.274176 -0.102520 -0.042426 0.082293 0.098811 -0.719065 -0.731737 0.182818 0.207196 0.157630 -0.356122 -0.358100 -0.211151 -0.210973 0.275292 0.246637 0.234783 0.220758 0.220884 0.204230 0.214538 0.265138 0.270034 0.270673 0.239363 0.239321 0.387375 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 O O O O N C C C C C C C C C C C C C -0.198313 -0.187564 -0.021807 -0.216448 -0.274176 0.172772 0.204212 0.082293 0.098811 -0.042639 -0.047831 0.182818 0.207196 0.157630 -0.086088 -0.087427 0.028212 0.028348 0.00000 -6.25205303e-01 1.97525884e-01 4.58201205e-01 2.16005076e+02 6.02902819e-01 1.35152711e+02 1.96903469e+00 -2.45208361e+01 1.21212747e+02 -4.9672 -3.1580 -0.0009 -0.0007 -0.0003 3.2048 17.0084 43.4534 54.1677 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.7047 43.4412 54.1572 60.6296 105.4126 130.3268 141.9600 162.6798 185.1355 209.7949 237.5670 241.6713 284.5694 296.8681 332.3539 350.6473 362.4517 398.9193 422.9805 454.7227 456.1904 523.5608 526.9078 553.6525 598.2740 633.3292 659.2857 673.0603 684.6068 717.2869 735.1021 789.5397 796.8803 809.0483 871.9980 885.1826 906.9660 926.2264 946.5561 960.2178 974.2764 994.6896 1006.6369 1019.7585 1050.6435 1073.2031 1082.7171 1133.0555 1144.8280 1169.1996 1172.4037 1173.8230 1209.8466 1253.7694 1284.1349 1302.0753 1304.7339 1330.8818 1338.2765 1352.0618 1382.7899 1400.2152 1416.8485 1453.9755 1454.7749 1465.4797 1476.1767 1480.9915 1497.4091 1614.7938 1619.2163 1630.0104 1654.4860 1680.3840 2963.5014 2977.5931 2980.9400 3026.4694 3066.7539 3077.7496 3087.0539 3111.3761 3140.0139 3153.8528 3165.6499 3175.1642 3507.5158 7.0180 5.4763 6.3980 2.7535 6.2611 7.0363 5.5520 4.5061 6.8528 1.0559 1.5016 2.6583 4.6921 3.9230 6.0189 6.7362 2.9975 3.2255 3.0419 3.9838 4.6151 7.1915 2.8113 6.1292 3.7556 2.1724 4.8115 3.3499 6.3586 2.8464 5.6917 5.1115 1.7219 3.9397 2.9703 5.0455 1.4089 1.2026 2.6621 1.6040 1.4154 2.8753 1.3495 2.0147 2.9442 2.5959 3.6533 2.0641 2.4193 1.2517 1.9441 1.7721 3.3137 1.3421 1.4944 2.0622 1.4389 1.6390 1.7137 2.8773 1.2023 1.2105 6.1573 2.8076 2.4790 1.0548 1.0477 1.0497 1.0466 7.7001 7.9511 11.6303 9.7193 12.1720 1.0801 1.0386 1.0380 1.0850 1.0985 1.0979 1.0993 1.0978 1.0865 1.0907 1.0956 1.1004 1.0639 0.0012 0.0061 0.0111 0.0060 0.0410 0.0704 0.0659 0.0703 0.1384 0.0274 0.0499 0.0915 0.2239 0.2037 0.3917 0.4880 0.2320 0.3024 0.3207 0.4853 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