Gaussian 09 GINC-KIMIK2019 CBGUSER 000063577 EM64L-G09RevD.01 2-Jun-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 266.19009999999986 0 1 AuxInfo=1/0/N:21,16,17,19,20,12,14,15,18,11,6,7,9,10,13,8,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.2,20.1/rA:36OO1NNN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s3s4;;s2s3s7;s5s7;s4;s3s5;s7;s1s10;s9;s10;s12;s14s16;s13;s15;s18s19;s1;s6;s6;s4;s11;s12;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5047.inp" -scrdir="/scratch/" chk=000063577.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 000063577 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 16 16 14 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 4 4 4 5 5 6 6 7 7 7 9 10 10 11 12 12 13 14 14 15 15 16 16 17 18 18 19 19 20 21 21 21 13 21 8 6 8 11 6 10 24 9 11 22 23 8 9 12 14 13 15 25 16 26 18 17 27 19 28 17 29 30 20 31 20 32 33 34 35 36 1.3629 1.426 1.2274 1.4546 1.3974 1.383 1.4417 1.3857 1.0134 1.405 1.2922 1.0958 1.0961 1.481 1.4014 1.3988 1.3993 1.4084 1.4079 1.1012 1.3941 1.0863 1.3949 1.3961 1.0874 1.3949 1.0868 1.3936 1.0861 1.0863 1.3948 1.0866 1.3949 1.086 1.0861 1.0946 1.0946 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 6 6 8 6 6 10 9 3 3 3 4 4 22 8 8 9 2 2 3 5 5 7 4 4 13 3 3 5 7 7 16 1 1 10 9 9 17 10 10 19 12 12 17 14 14 16 13 13 20 15 15 20 18 18 19 1 1 1 34 34 35 1 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 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 21 21 21 21 8 11 11 10 24 24 11 4 22 23 22 23 23 9 12 12 3 7 7 7 14 14 13 15 15 5 25 25 16 26 26 10 18 18 17 27 27 19 28 28 17 29 29 16 30 30 20 31 31 20 32 32 19 33 33 34 35 36 35 36 36 116.9989 118.669 119.7745 121.5565 123.6857 118.1876 118.1173 117.283 108.5501 109.0221 108.6832 110.9342 110.4395 109.1665 118.7742 120.3922 120.8337 125.1679 120.1134 114.7186 122.2592 118.9472 118.7936 121.5212 120.3285 118.1502 125.4085 114.3812 120.2099 119.6396 121.3811 118.9793 119.9878 119.0967 120.9156 120.5566 120.2383 119.2051 120.94 121.6881 117.3718 120.072 119.9677 119.9602 120.1046 119.9183 119.9771 119.9978 120.418 119.5842 119.9861 120.0447 119.9693 120.0103 119.9964 119.9933 110.4094 110.8679 108.2383 110.0166 108.6304 108.6116 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 13 13 13 8 8 8 11 11 11 6 6 11 11 6 6 8 8 10 10 10 24 24 24 6 6 24 24 11 11 9 9 9 9 12 12 8 8 12 12 8 8 9 9 5 5 7 7 4 4 15 15 4 4 13 13 7 7 26 26 1 1 10 10 9 9 27 27 10 10 28 28 12 12 29 29 13 13 31 31 15 15 32 32 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 13 13 21 21 21 6 6 6 6 6 6 8 8 8 8 11 11 11 11 6 6 6 6 6 6 10 10 10 10 9 9 11 11 8 8 8 8 9 9 9 9 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 17 17 17 17 20 20 20 20 20 20 20 20 10 18 34 35 36 4 22 23 4 22 23 2 7 2 7 5 25 5 25 3 22 23 3 22 23 13 15 13 15 7 14 3 25 2 3 2 3 5 14 5 14 16 26 16 26 17 27 17 27 1 18 1 18 19 28 19 28 17 29 17 29 20 31 20 31 16 30 16 30 20 32 20 32 14 30 14 30 19 33 19 33 18 33 18 33 90.0055 -89.9934 63.1465 -59.0417 -178.0701 -90.0025 30.9506 149.8438 90.0024 -149.0445 -30.1513 -0.0189 -179.9576 179.9761 0.0374 179.9697 -0.2372 -0.0253 179.7678 178.1309 58.3646 -62.8138 -3.0028 -122.7691 116.0525 -179.9438 -0.0104 1.1892 -178.8774 0.0116 -179.9775 -0.0012 -179.7831 -179.9688 -0.0268 0.0322 179.9742 0.0032 179.9923 -179.9978 -0.0087 179.9979 0.0031 -0.001 -179.9958 -179.9978 -0.0031 0.0127 -179.9925 -0.0548 179.9441 -179.9896 0.0093 -179.9423 0.1604 -0.0067 -179.904 0.0069 -179.9982 -179.9982 -0.0032 179.9899 -0.0508 -0.009 179.9503 -0.0071 179.9945 179.9981 -0.0003 0.0037 -179.973 179.9053 -0.0714 -0.0029 179.9956 -179.9978 0.0006 0.0058 179.9854 -179.9538 0.0258 -0.0032 -179.9828 179.9736 -0.006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 195 216 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 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 63321 LenC2= 10442 LenP2D= 33424. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 5.70D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 59 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00076 0.00421 0.00556 0.00774 0.01088 0.01419 0.01561 0.01694 0.01796 0.01849 0.02003 0.02035 0.02091 0.02110 0.02130 0.02141 0.02151 0.02157 0.02161 0.02162 0.02169 0.02172 0.02230 0.02276 0.02389 0.02525 0.03246 0.03570 0.03734 0.05897 0.06365 0.10143 0.10228 0.10858 0.13256 0.14536 0.15103 0.15600 0.15922 0.15972 0.15992 0.16008 0.16020 0.16161 0.16204 0.16577 0.16662 0.17699 0.20140 0.20902 0.21626 0.21995 0.22323 0.22520 0.23314 0.23559 0.23727 0.24564 0.24934 0.25191 0.25607 0.27765 0.29485 0.31727 0.33661 0.33899 0.34133 0.34403 0.34447 0.34775 0.34869 0.35124 0.35232 0.35247 0.35257 0.35267 0.35277 0.35410 0.36131 0.37967 0.39289 0.40062 0.40835 0.41866 0.42056 0.43428 0.43712 0.44299 0.44778 0.45573 0.45917 0.46171 0.46435 0.46520 0.47082 0.48283 0.49186 0.50806 0.53421 0.59588 0.66479 0.88717 RFO step: Lambda=-1.03469664D-07. 1 2 3 0.00222497 0.00000191 0.00000000 0.00000222 0.00000211 0.00000211 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 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 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 2.67095 2.76439 2.40256 2.87801 2.69700 2.63201 2.70592 2.66047 1.92787 2.66646 2.50098 2.08446 2.08795 2.78502 2.71176 2.68306 2.68910 2.70400 2.67419 2.06574 2.65327 2.06936 2.65773 2.65339 2.06754 2.67478 2.06928 2.69270 2.06948 2.07052 2.68026 2.06794 2.66345 2.06925 2.06862 2.09193 2.09203 2.07867 2.05134 2.01860 2.13271 2.13172 2.16419 2.08847 2.01599 2.03890 1.98848 1.86170 1.84867 1.92863 1.96094 1.86817 2.08886 2.09616 2.09816 2.09588 2.19770 1.98960 2.13233 2.07156 2.07929 2.04980 2.16326 2.07011 2.18494 2.01152 2.08673 2.09336 2.06380 2.12602 1.98029 2.19005 2.11285 2.09573 2.05909 2.12837 2.10019 2.09470 2.08823 2.09476 2.09655 2.09188 2.10507 2.08973 2.08838 2.08778 2.10539 2.09002 2.10325 2.08268 2.09721 2.09208 2.08831 2.10278 1.93893 1.93820 1.84018 1.91373 1.91561 1.91599 3.12888 -0.01148 1.07371 -1.06116 -3.13536 3.05856 -1.09185 0.89425 -0.10125 2.03152 -2.26557 -0.00647 3.13016 -3.12985 0.00678 -3.12462 0.01857 -0.00243 3.14076 -1.49651 2.69117 0.60598 1.83584 -0.25966 -2.34485 -2.95281 0.19459 0.00519 -3.13059 0.00009 -3.14076 -0.00134 3.13860 3.12857 -0.00772 -0.00877 3.13813 0.00468 -3.13766 -3.14117 -0.00033 3.13830 -0.00333 0.00099 -3.14064 3.14058 -0.00036 -0.00029 -3.14123 -0.00435 3.13607 3.13175 -0.01102 -3.13104 0.02286 0.01643 -3.11286 -0.00102 3.14043 3.14061 -0.00112 3.14029 0.00114 0.00002 -3.13913 0.00026 -3.14114 3.14117 -0.00023 -0.01105 3.14058 3.11828 -0.01328 0.00041 -3.14138 -3.14105 0.00035 0.00567 3.14129 -3.13834 -0.00272 -0.00022 -3.13579 3.13126 -0.00431 -0.00002 0.00003 -0.00001 0.00007 0.00001 -0.00005 -0.00004 0.00007 -0.00002 -0.00003 0.00004 0.00000 -0.00003 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00011 0.00010 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00006 0.00006 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00004 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00011 0.00001 -0.00001 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-0.00050 -0.00056 0.00230 0.00250 0.00251 0.00277 0.00297 0.00298 0.00029 0.00027 -0.00018 -0.00020 -0.00025 -0.00068 0.00025 -0.00019 -0.00165 -0.00179 -0.00154 -0.00124 -0.00138 -0.00113 0.00015 0.00031 -0.00025 -0.00010 0.00005 -0.00006 -0.00016 0.00029 0.00008 0.00010 0.00010 0.00012 -0.00002 0.00008 -0.00005 0.00006 -0.00004 -0.00003 -0.00002 -0.00001 0.00003 0.00009 -0.00007 -0.00001 0.00007 -0.00016 -0.00007 -0.00031 -0.00015 0.00020 0.00001 0.00035 -0.00001 0.00003 -0.00002 0.00002 0.00009 0.00012 0.00035 0.00038 0.00005 0.00007 -0.00002 0.00001 0.00025 0.00020 -0.00010 -0.00014 -0.00001 -0.00003 -0.00005 -0.00007 -0.00009 -0.00012 -0.00012 -0.00015 -0.00020 -0.00017 -0.00016 -0.00013 2.67086 2.76455 2.40254 2.87805 2.69716 2.63181 2.70589 2.66057 1.92782 2.66634 2.50107 2.08443 2.08781 2.78491 2.71182 2.68308 2.68916 2.70398 2.67420 2.06574 2.65322 2.06936 2.65774 2.65334 2.06754 2.67476 2.06930 2.69273 2.06948 2.07051 2.68029 2.06791 2.66342 2.06923 2.06863 2.09195 2.09200 2.07863 2.05122 2.01820 2.13307 2.13177 2.16419 2.08836 2.01604 2.03888 1.98854 1.86170 1.84891 1.92876 1.96060 1.86808 2.08879 2.09620 2.09819 2.09565 2.19794 1.98959 2.13242 2.07154 2.07923 2.04981 2.16320 2.07016 2.18490 2.01159 2.08669 2.09336 2.06373 2.12609 1.98034 2.19005 2.11279 2.09576 2.05908 2.12835 2.10020 2.09472 2.08820 2.09476 2.09659 2.09183 2.10508 2.08975 2.08836 2.08778 2.10545 2.08995 2.10321 2.08268 2.09725 2.09212 2.08822 2.10283 1.93870 1.93819 1.84011 1.91390 1.91566 1.91608 3.12925 -0.01086 1.07324 -1.06166 -3.13592 3.06086 -1.08935 0.89676 -0.09849 2.03449 -2.26258 -0.00618 3.13043 -3.13003 0.00658 -3.12487 0.01788 -0.00218 3.14057 -1.49816 2.68938 0.60444 1.83461 -0.26104 -2.34598 -2.95266 0.19490 0.00494 -3.13069 0.00014 -3.14082 -0.00150 3.13889 3.12864 -0.00762 -0.00867 3.13825 0.00465 -3.13758 -3.14123 -0.00027 3.13826 -0.00336 0.00097 -3.14065 3.14061 -0.00026 -0.00036 -3.14124 -0.00428 3.13590 3.13168 -0.01133 -3.13119 0.02306 0.01644 -3.11250 -0.00103 3.14046 3.14059 -0.00110 3.14038 0.00126 0.00037 -3.13875 0.00031 -3.14107 3.14115 -0.00022 -0.01080 3.14078 3.11819 -0.01342 0.00040 -3.14142 -3.14110 0.00027 0.00558 3.14116 -3.13846 -0.00288 -0.00042 -3.13596 3.13110 -0.00443 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000106 0.000018 0.008276 0.002225 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.498872e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 3 3 3 4 4 4 5 5 6 6 7 7 7 9 10 10 11 12 12 13 14 14 15 15 16 16 17 18 18 19 19 20 21 21 21 13 21 8 6 8 11 6 10 24 9 11 22 23 8 9 12 14 13 15 25 16 26 18 17 27 19 28 17 29 30 20 31 20 32 33 34 35 36 1.4134 1.4629 1.2714 1.523 1.4272 1.3928 1.4319 1.4079 1.0202 1.411 1.3235 1.1031 1.1049 1.4738 1.435 1.4198 1.423 1.4309 1.4151 1.0931 1.404 1.0951 1.4064 1.4041 1.0941 1.4154 1.095 1.4249 1.0951 1.0957 1.4183 1.0943 1.4094 1.095 1.0947 1.107 1.1071 1.1 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 13 6 6 8 6 6 10 9 3 3 3 4 4 22 8 8 9 2 2 3 5 5 7 4 4 13 3 3 5 7 7 16 1 1 10 9 9 17 10 10 19 12 12 17 14 14 16 13 13 20 15 15 20 18 18 19 1 1 1 34 34 35 1 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 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 21 21 21 21 8 11 11 10 24 24 11 4 22 23 22 23 23 9 12 12 3 7 7 7 14 14 13 15 15 5 25 25 16 26 26 10 18 18 17 27 27 19 28 28 17 29 29 16 30 30 20 31 31 20 32 32 19 33 33 34 35 36 35 36 36 117.5333 115.6575 122.1956 122.1383 123.9992 119.6607 115.5076 116.8203 113.9314 106.6674 105.921 110.5021 112.3534 107.0384 119.6828 120.101 120.2157 120.085 125.9188 113.9954 122.1737 118.6918 119.1345 117.4447 123.9458 118.6087 125.188 115.2514 119.5605 119.9409 118.2468 121.8123 113.462 125.4808 121.0572 120.0762 117.9773 121.9464 120.3321 120.0173 119.6469 120.0209 120.1233 119.8558 120.6117 119.7327 119.6556 119.6208 120.6299 119.7491 120.5075 119.3286 120.1613 119.8675 119.6511 120.4804 111.0927 111.0505 105.4343 109.6489 109.7563 109.7784 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 13 13 13 8 8 8 11 11 11 6 6 11 11 6 6 8 8 10 10 10 24 24 24 6 6 24 24 11 11 9 9 9 9 12 12 8 8 12 12 8 8 9 9 5 5 7 7 4 4 15 15 4 4 13 13 7 7 26 26 1 1 10 10 9 9 27 27 10 10 28 28 12 12 29 29 13 13 31 31 15 15 32 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 13 13 21 21 21 6 6 6 6 6 6 8 8 8 8 11 11 11 11 6 6 6 6 6 6 10 10 10 10 9 9 11 11 8 8 8 8 9 9 9 9 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 17 17 17 17 20 20 20 20 20 20 20 10 18 34 35 36 4 22 23 4 22 23 2 7 2 7 5 25 5 25 3 22 23 3 22 23 13 15 13 15 7 14 3 25 2 3 2 3 5 14 5 14 16 26 16 26 17 27 17 27 1 18 1 18 19 28 19 28 17 29 17 29 20 31 20 31 16 30 16 30 20 32 20 32 14 30 14 30 19 33 19 33 18 33 18 179.2715 -0.6579 61.5188 -60.8 -179.6427 175.2427 -62.5585 51.2366 -5.8014 116.3974 -129.8075 -0.3707 179.3447 -179.3272 0.3882 -179.0277 1.0637 -0.1391 179.9523 -85.7439 154.1927 34.7199 105.1862 -14.8773 -134.3501 -169.1836 11.1493 0.2975 -179.3696 0.0051 -179.9522 -0.0765 179.8285 179.2537 -0.4422 -0.5025 179.8016 0.268 -179.7748 -179.976 -0.0189 179.8116 -0.1907 0.0566 -179.9456 179.9421 -0.0206 -0.0166 -179.9792 -0.2495 179.6834 179.4359 -0.6312 -179.3954 1.3099 0.9412 -178.3535 -0.0587 179.9335 179.9436 -0.0642 179.9254 0.0653 0.001 -179.8591 0.0147 -179.9741 179.9758 -0.013 -0.6329 179.9418 178.6645 -0.7608 0.0232 -179.9879 -179.969 0.0198 0.325 179.9826 -179.8136 -0.1561 -0.0127 -179.6674 179.4078 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.19009999999986 AuxInfo=1/0/N:21,16,17,19,20,12,14,15,18,11,6,7,9,10,13,8,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.2,20.1/rA:36OO1NNN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s3s4;;s2s3s7;s5s7;s4;s3s5;s7;s1s10;s9;s10;s12;s14s16;s13;s15;s18s19;s1;s6;s6;s4;s11;s12;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.478733 0.000000 4.885464 2.331304 0.000000 2.814067 3.385190 2.351339 0.000000 6.340689 4.093600 2.377700 4.328150 0.000000 4.255085 2.815486 1.454642 1.441689 3.675429 0.000000 6.433552 2.350244 2.424242 4.430310 2.457604 3.773821 0.000000 5.427453 1.227359 1.397428 3.169724 2.866338 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7.693936 0.000000 9.678729 5.151422 5.048009 7.437384 3.725518 6.540047 2.825596 4.299350 2.449321 8.017797 4.778840 2.450235 9.230005 1.404114 7.725384 1.424916 0.000000 2.506648 7.457383 5.727526 3.727327 6.585248 4.966567 7.922033 7.001061 7.710356 2.470189 5.554254 9.238002 1.406409 8.888000 2.834328 10.219753 10.059042 0.000000 4.223861 6.255879 4.869778 3.770088 5.754553 4.417374 6.651972 5.842368 6.586863 2.455422 4.872340 7.807465 2.815364 7.706963 1.415432 8.753631 8.705183 2.447288 0.000000 3.775605 7.392785 5.825692 4.251752 6.610203 5.227457 7.789738 6.952243 7.611222 2.845629 5.691211 9.021341 2.441617 8.725085 2.452644 9.958403 9.821449 1.418331 1.409439 0.000000 1.462854 8.246644 6.439615 4.104361 7.333102 5.509540 8.803123 7.811807 8.560289 3.725941 6.236446 10.176286 2.459515 9.770215 4.903489 11.190600 11.003642 2.909954 5.140532 4.327070 0.000000 4.445432 2.711063 2.121284 2.091288 4.364050 1.103050 4.107488 2.749011 4.719045 3.374855 3.205803 5.156986 4.461019 6.114546 4.046322 6.440820 6.843964 5.751055 5.437691 6.158674 5.835645 0.000000 4.590707 2.541179 2.112687 2.115320 4.420808 1.104895 4.048510 2.654348 4.722581 2.722522 3.273696 5.065007 4.060636 6.120641 2.796648 6.370920 6.815755 5.075922 4.133993 5.103926 6.024504 1.775313 0.000000 2.168112 4.798496 3.145789 1.020187 4.659822 2.130015 5.537817 4.419115 5.599054 2.063942 3.382722 6.840153 2.530870 6.949295 3.368001 7.962396 8.005453 3.934710 4.519351 4.747002 3.549464 2.340878 2.941425 0.000000 3.981996 4.444424 2.105671 2.397397 2.091404 2.687478 3.864220 3.418088 3.336389 2.843415 1.093141 5.283586 3.699538 4.524535 3.326477 6.084021 5.764756 4.710110 4.426682 5.016706 5.249421 3.392384 3.505258 2.786590 0.000000 9.053842 2.614340 4.099363 6.438248 4.652329 5.109131 2.164876 2.695138 3.455085 7.208822 4.832793 1.095060 8.604850 3.937125 6.918590 2.188943 3.455862 9.568775 8.090500 9.339691 10.505807 5.141008 5.010679 7.077857 5.899946 0.000000 8.618653 5.845127 4.793661 6.793870 2.627775 6.289633 3.445256 4.676594 2.163970 7.225690 3.943077 3.936221 8.220240 1.094094 7.058370 3.461134 2.189589 8.965363 7.920022 8.829659 9.802747 6.749950 6.784613 7.266286 4.653682 5.030728 0.000000 4.556727 4.107464 2.957441 2.757950 4.265738 2.718644 4.620527 3.726215 4.820564 2.179913 3.333892 5.726683 3.445344 6.052579 1.095018 6.778095 6.914753 3.929133 2.176204 3.440003 5.867418 3.787359 2.298717 3.758848 3.320876 5.942568 6.490820 0.000000 10.824942 5.019266 5.862635 8.336830 5.348515 7.167638 3.439404 4.676171 3.937928 9.012765 6.084006 2.171171 10.352913 3.444937 8.644147 1.095124 2.187084 11.232433 9.685813 10.928951 12.232983 7.300938 7.214630 8.952592 7.164271 2.530952 4.364461 7.686055 0.000000 10.640350 6.227762 6.114419 8.470973 4.603522 7.616556 3.921243 5.395003 3.441498 9.014065 5.748857 3.438864 10.190137 2.167493 8.695348 2.185369 1.095670 10.975719 9.610423 10.710202 11.932272 7.922880 7.900602 9.021918 6.684412 4.360853 2.526534 7.899544 2.512214 0.000000 2.792187 8.482971 6.710701 4.603255 7.473611 5.918808 8.933107 8.020771 8.661268 3.463981 6.469026 10.270647 2.178013 9.810904 3.928616 11.234931 11.023145 1.094304 3.436817 2.179326 2.604967 6.623628 6.084588 4.628229 5.549169 10.618769 9.821858 5.023373 12.261409 11.919750 0.000000 5.318164 6.528600 5.367508 4.658986 6.127175 5.081176 6.842691 6.149558 6.809941 3.441669 5.397230 7.878304 3.910334 7.830258 2.172741 8.757297 8.732233 3.441666 1.094998 2.176325 6.216428 6.129339 4.645025 5.489305 5.109751 8.141942 8.061055 2.493471 9.630580 9.592183 4.343652 0.000000 4.676132 8.383726 6.858740 5.346207 7.512052 6.303787 8.725774 7.946215 8.505045 3.940295 6.675749 9.925478 3.431485 9.549040 3.446418 10.813095 10.638219 2.178568 2.179458 1.094668 4.988281 7.242603 6.127095 5.820017 6.004401 10.253328 9.601834 4.345180 11.767829 11.485350 2.502881 2.514875 0.000000 2.128603 8.786248 6.806412 4.641463 7.360192 6.071202 9.075026 8.218533 8.667953 4.102085 6.389900 10.478264 2.779607 9.784574 5.138591 11.396590 11.079141 2.894479 5.198073 4.253835 1.107001 6.512761 6.616012 4.184602 5.334796 10.904416 9.699741 6.138586 12.464058 11.950831 2.395521 6.229948 4.783196 0.000000 2.128121 8.699914 7.059800 4.627102 8.145293 5.988251 9.463463 8.383659 9.322356 4.090848 6.995634 10.805836 2.773865 10.573183 5.130585 11.879067 11.769639 2.892368 5.189727 4.247663 1.107053 6.319235 6.335431 4.172766 6.057182 11.060252 10.657734 6.136239 12.900317 12.724333 2.400838 6.223329 4.779417 1.809748 0.000000 2.050947 8.519545 6.760183 4.489872 7.657947 5.822669 9.101063 8.107896 8.869282 4.428256 6.574457 10.460604 3.340057 10.071457 5.722252 11.475145 11.295237 3.982306 6.117510 5.392833 1.099983 5.960257 6.449240 3.726837 5.610649 10.778739 10.104491 6.607485 12.510386 12.220330 3.699322 7.206285 6.084471 1.805165 1.805451 0.000000 0.7367076 0.1372651 0.1355806 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= 229 229 230 230 230 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 63321 LenC2= 10411 LenP2D= 33283. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 6.25D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 230 230 230 230 230 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -931.818256099774 -931.658825497006 0.159430602768 -932.084836063893 -0.426010566887 -932.137297350539 -0.052461286646 -932.171693742790 -0.034396392251 -932.180296187589 -0.008602444799 -932.181264479920 -0.000968292331 -932.181313876722 -0.000049396802 -932.181331157452 -0.000017280730 -932.181135744099 0.000195413353 -932.181135664860 0.000000079238 -932.181136168486 -0.000000503626 -932.181136302985 -0.000000134498 -932.181136344666 -0.000000041682 -932.181136346388 -0.000000001722 -932.181136346599 -0.000000000211 -932.181136346623 -0.000000000024 -932.181136346638 -0.000000000015 -932.181136347 18 9.290099182055e+02 -5.280853415333e+03 1.865387860479e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390602. IVT= 194302 IEndB= 194302 NGot= 939524096 MDV= 521132135 LenX= 521132135 LenY= 521074094 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.56998780e-01 -1.35036223e-01 1.12891101e-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 8 8 7 7 7 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 0.018488340 -0.011227475 -0.039205559 -0.034769323 -0.008265888 0.047104350 -0.009997846 0.006513969 0.005014703 -0.003310264 -0.013887046 -0.006655748 0.017124538 -0.000168770 -0.013473774 -0.004226896 -0.002163518 -0.001073075 -0.017871205 0.004752268 0.003716142 0.043054451 -0.007187431 -0.018281245 0.004542635 0.004048301 -0.013187914 0.008575856 0.012373118 0.006071295 -0.018174785 0.011975916 -0.012126582 0.004147949 -0.005812147 0.009637006 -0.017906520 0.008897701 0.010504479 0.015465073 -0.000494475 -0.011362969 -0.000265488 0.010965351 0.004221646 0.001191362 -0.006484740 0.013424361 0.006786438 0.002836649 -0.011786148 -0.003534160 -0.001650109 -0.000047664 -0.002553832 0.004474065 0.002687174 -0.015907510 0.002193358 0.002313928 0.004994650 -0.014274161 0.008758787 0.001369145 0.001888078 0.007471769 -0.000542660 0.010163917 -0.002452782 0.001736083 -0.004229604 -0.004061868 0.002928941 -0.001174143 0.000702059 -0.006811282 0.000915827 0.003583800 -0.002142716 0.003021632 -0.005019971 0.005902518 0.002977980 0.000979487 0.003359744 -0.003103647 0.004215992 0.005579155 -0.000986658 -0.002337175 0.000011836 -0.006053483 -0.003544930 -0.002053449 0.005223414 0.003043107 -0.006321604 -0.000109500 0.000471194 -0.005528252 -0.004053519 0.006599603 0.004985232 0.000721729 0.009237137 0.001673844 -0.002616961 -0.005140611 0.047104350 0.011016344 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -932.210776800925 -932.210888552629 -0.000111751704 -932.210887887593 0.000000665036 -932.210883934486 0.000003953107 -932.210882321942 0.000001612544 -932.210884534439 -0.000002212497 -932.210884501847 0.000000032592 -932.210884561309 -0.000000059462 -932.210884563210 -0.000000001901 -932.210884563964 -0.000000000754 -932.210884563963 0.000000000001 -932.210884563962 0.000000000000 -932.210884564 12 9.276925426483e+02 -5.251373443023e+03 1.851723578075e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390602. IVT= 194302 IEndB= 194302 NGot= 939524096 MDV= 521132135 LenX= 521132135 LenY= 521074094 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.805379 -18.741587 -14.063170 -14.027547 -14.001466 -10.010322 -9.985373 -9.979417 -9.966800 -9.961863 -9.954323 -9.951020 -9.926093 -9.918834 -9.915454 -9.915095 -9.911721 -9.910410 -9.905922 -9.903241 -9.902732 -0.978951 -0.961615 -0.907745 -0.874233 -0.828955 -0.778769 -0.770887 -0.706898 -0.695169 -0.687128 -0.681179 -0.648273 -0.633856 -0.612557 -0.583981 -0.552408 -0.550094 -0.540957 -0.505815 -0.501901 -0.486996 -0.472641 -0.467936 -0.446367 -0.431584 -0.424804 -0.422720 -0.415171 -0.408262 -0.405421 -0.396613 -0.395036 -0.384342 -0.377974 -0.368879 -0.360410 -0.352043 -0.337315 -0.330662 -0.325928 -0.321045 -0.319176 -0.315332 -0.294879 -0.283729 -0.277198 -0.258592 -0.235376 -0.221383 -0.215465 -0.211186 -0.205566 -0.176739 -0.076968 -0.069846 -0.032796 -0.024677 -0.015260 0.020327 0.024130 0.069344 0.079147 0.081978 0.087897 0.098804 0.103889 0.111276 0.116676 0.124923 0.131636 0.134226 0.139062 0.142137 0.144202 0.152822 0.159170 0.159890 0.162209 0.169248 0.175361 0.182367 0.191944 0.199174 0.211446 0.217680 0.222096 0.229373 0.236158 0.245367 0.253076 0.257168 0.259058 0.265492 0.271867 0.276772 0.283465 0.289829 0.293027 0.295717 0.301998 0.305842 0.307484 0.315874 0.324536 0.334677 0.336651 0.348205 0.352658 0.358253 0.359292 0.360109 0.367939 0.371243 0.379678 0.384343 0.387192 0.395873 0.400644 0.404428 0.412867 0.413849 0.419959 0.426862 0.430794 0.437787 0.442591 0.447267 0.458444 0.468823 0.491307 0.495174 0.499384 0.518670 0.521380 0.529727 0.541429 0.582258 0.595024 0.599289 0.610093 0.616257 0.617317 0.623664 0.632729 0.633236 0.647865 0.663621 0.674812 0.683859 0.708301 0.722053 0.730803 0.750772 0.760853 0.771920 0.798357 0.807366 0.816206 0.832245 0.854703 0.871477 0.878108 0.899330 0.918534 0.928530 0.931767 0.945365 0.967097 0.973467 0.986092 0.995678 1.008557 1.016261 1.034913 1.035440 1.050661 1.059545 1.103231 1.107438 1.108413 1.134718 1.139852 1.181896 1.186175 1.198273 1.209049 1.243102 1.253685 1.299287 1.302538 1.381457 1.422857 1.457252 1.487231 1.522586 1.602549 1.710904 1.779106 22.269010 22.304827 22.461696 22.499663 22.503709 22.521936 22.551474 22.570214 22.586847 22.598894 22.663364 22.671862 22.679974 22.686896 22.770659 22.776787 31.486437 31.539224 31.548852 41.547655 41.564810 29.116858 29.117553 22.044319 22.045889 22.045547 15.955792 15.959337 15.955706 15.955577 15.958416 15.955630 15.954219 15.952046 15.955999 15.954964 15.955245 15.954314 15.954829 15.954941 15.955793 15.956346 2.517712 2.272589 2.146123 1.875507 2.051512 1.618619 1.603183 1.649003 1.690859 1.679644 1.670797 1.682763 1.645386 1.688047 1.645192 1.548499 1.545763 1.583583 1.337220 1.371077 1.608168 1.475802 1.465309 1.444174 1.231686 1.327226 1.192315 1.376247 1.302736 1.474107 1.319473 1.449641 1.276307 1.442800 1.183518 2.127490 1.257571 1.462969 1.477383 1.519778 1.187703 1.466564 1.450065 2.016960 1.691429 1.283552 1.452458 1.324582 1.883113 2.184027 1.653285 1.678709 1.676727 1.725683 1.590013 1.509097 1.581225 1.775176 1.835053 1.878387 1.318100 1.836795 1.282761 1.422440 1.487971 1.380017 1.748593 1.716477 1.787594 1.269383 1.275858 1.349009 1.389358 1.388285 1.551455 1.186836 1.775314 1.419839 1.719103 1.756621 1.830428 1.281532 1.835060 1.275968 1.405011 1.143050 1.433310 1.296622 1.432509 1.483586 1.579314 1.600068 1.552620 1.727520 1.605667 1.786136 1.880315 1.681899 1.565321 1.921030 1.666742 1.387910 1.434249 1.841938 1.600757 1.632163 1.510102 1.737692 1.677618 1.672140 1.658416 1.850620 1.742651 1.771567 1.655357 1.761075 1.917948 1.849430 1.739643 2.015934 1.983316 1.988168 2.156230 1.911408 1.882595 2.315199 1.881758 2.451487 2.082466 1.941288 2.140118 2.027455 1.665747 3.044403 1.836383 2.483224 2.391310 2.087634 2.435397 2.056638 2.817109 2.654551 2.334969 2.548773 2.090039 1.953738 2.424060 2.359780 2.499504 2.665916 2.510264 2.403175 2.425573 2.763469 2.496393 2.404516 2.622913 2.632893 2.693019 2.670769 2.788793 2.790933 2.641399 2.940079 2.868495 2.943801 2.806364 2.970347 2.864693 2.923803 2.922250 2.993034 2.800304 2.827321 2.557713 2.604395 2.754730 2.668205 2.844628 2.779761 2.665237 2.886148 2.833098 2.669712 2.998238 2.686504 2.841199 2.736097 2.736518 2.863112 3.475368 3.404635 3.104398 3.682512 3.473838 3.854860 5.205452 5.422244 57.409627 57.408921 57.398472 57.407136 57.390811 57.396507 57.407921 57.402384 57.406011 57.405447 57.395278 57.397841 57.397677 57.396163 57.381517 57.382038 80.073614 80.071639 80.067998 105.841156 105.843325 9.276925426483D+02 PT19672.900S Fri Jun 2 06:48:26 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 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5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13229 0.85944 0.93791 0.90544 1.13591 1.01350 1.28904 0.33943 0.23680 0.46924 1.13252 0.85919 0.97155 0.86514 1.27757 1.07201 1.02682 0.44876 0.39346 0.22565 1.15931 0.83087 0.83402 0.71418 0.99153 1.08252 0.98404 0.15417 0.36558 0.05818 1.15900 0.83130 0.80486 0.73654 1.00761 0.98844 1.15086 0.20110 0.17579 0.37366 1.15976 0.83027 0.88704 0.75903 0.90749 0.89012 1.12991 -0.06811 0.24925 0.28234 1.17432 0.81428 0.73887 0.64194 0.76912 0.98694 0.85941 0.07096 0.23424 0.09522 1.17430 0.81382 0.74967 0.47224 0.89952 0.82435 0.90307 0.00658 0.18980 -0.17302 1.17449 0.81391 0.78605 0.22833 0.86258 0.76972 0.87050 0.08903 0.16471 0.05012 1.17439 0.81386 0.76383 0.40405 0.87345 0.79042 0.91167 0.00101 0.19153 0.02544 1.17435 0.81403 0.76330 0.31488 0.85006 0.91223 0.82473 -0.03006 -0.07584 0.14399 1.17443 0.81424 0.78168 0.44566 0.95034 0.79546 0.82155 0.12816 0.19198 0.15939 1.17439 0.81401 0.75520 0.56108 0.88829 0.76522 0.95507 0.05255 0.19872 0.16354 1.17439 0.81392 0.76732 0.32824 0.93048 0.74472 0.87399 0.01812 -0.00887 0.17090 1.17439 0.81403 0.75586 0.54318 0.89064 0.77971 0.94086 0.04768 0.19917 0.18688 1.17432 0.81413 0.74778 0.51778 0.91820 0.89254 0.82555 0.14296 0.04314 0.24574 1.17441 0.81415 0.75451 0.53870 0.91608 0.78333 0.90660 0.13713 0.23075 -0.01381 1.17444 0.81414 0.75865 0.52575 0.91263 0.76764 0.91637 0.11741 0.20489 0.01328 1.17432 0.81413 0.74755 0.52195 0.89987 0.91715 0.82014 0.15164 0.03103 0.24459 1.17439 0.81415 0.75209 0.53708 0.88215 0.93440 0.79296 0.01759 0.14529 0.19800 1.17438 0.81417 0.75010 0.53549 0.90102 0.90230 0.80943 0.10650 0.03710 0.22816 1.17435 0.81431 0.74823 0.68647 0.78633 0.90141 0.94507 0.10439 0.18820 0.17988 0.51148 0.21646 0.50848 0.22317 0.48670 0.17766 0.51042 0.20878 0.51001 0.21998 0.51174 0.22822 0.51583 0.23773 0.51524 0.25168 0.51533 0.25178 0.51553 0.24652 0.51580 0.25866 0.51571 0.25851 0.51140 0.26249 0.51134 0.26291 0.51300 0.24514 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 O O N N N 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 -0.319007 -0.272657 -0.174403 -0.429157 -0.027093 -0.385303 0.139668 0.190548 0.050348 0.308326 -0.262895 -0.328080 0.186789 -0.332411 -0.322127 -0.241850 -0.205200 -0.322376 -0.248119 -0.258660 -0.528639 0.272057 0.268353 0.335641 0.280805 0.270008 0.260042 0.246438 0.233083 0.232888 0.237947 0.225538 0.225778 0.226111 0.225749 0.241861 0.00000 -1.11084730e+00 -7.95844229e-01 -4.48205595e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8235 -2.0228 -1.1392 3.6554 -93.8055 -111.4200 -132.5114 14.7570 -0.1043 -2.9886 18.7734 1.1590 -19.9324 14.7570 -0.1043 -2.9886 -35.0254 -6.9213 -61.8759 -55.9014 -10.8780 -66.1714 -15.2632 -0.9250 -9.8830 -5.3505 -7409.2115 -1121.5809 -1139.1338 -97.1971 -9.1236 -582.2553 3.4894 -212.5100 -10.7271 -1458.4523 -1601.6199 -377.0744 19.8053 10.4105 -200.3288 0 -932.2108846 4.242E-9 3.107E-5 13.9575867,0.8616727,-14.8192595,10.9714615,-0.0775319,-2.2219378 C01 [X(C16H15N3O2)] -1.1108473 -0.7958442 -0.4482056 @ 0.000009788 0.000037416 -0.000008513 -0.000044310 -0.000023948 -0.000005881 -0.000005361 -0.000048213 -0.000164804 0.000080635 -0.000042546 0.000033885 0.000057637 0.000012541 -0.000014326 -0.000032336 0.000036128 0.000091173 -0.000012291 -0.000000778 0.000026165 0.000060662 0.000024504 0.000024533 -0.000051806 -0.000015452 -0.000022917 -0.000088678 0.000058490 -0.000021494 -0.000000237 0.000024634 0.000074926 0.000018539 0.000006557 -0.000007998 0.000055196 -0.000048725 -0.000007088 0.000027575 0.000001411 0.000011143 -0.000005290 0.000007067 0.000019485 -0.000015763 -0.000006472 0.000021287 -0.000008366 -0.000010586 -0.000025341 -0.000031776 -0.000003036 -0.000012904 0.000008584 0.000001331 -0.000002326 0.000019337 0.000006519 0.000010281 -0.000070278 -0.000022791 0.000012217 -0.000021815 -0.000010121 0.000002543 0.000001340 -0.000016456 -0.000025630 0.000007028 0.000014443 0.000005024 -0.000001493 -0.000001488 -0.000001159 -0.000003370 -0.000006405 -0.000001745 0.000002093 -0.000002818 0.000000491 0.000006041 0.000004489 -0.000001521 0.000002266 -0.000005607 -0.000001299 -0.000000424 -0.000001040 0.000004812 0.000000858 0.000009180 0.000010921 0.000002734 -0.000004179 -0.000001950 -0.000000925 0.000001239 -0.000003074 0.000023420 0.000011366 -0.000014851 0.000009213 0.000000546 0.000001714 0.000001572 0.000012799 -0.000005781 266.19009999999986 AuxInfo=1/0/N:21,16,17,19,20,12,14,15,18,11,6,7,9,10,13,8,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.2,20.1/rA:36OO1NNN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s3s4;;s2s3s7;s5s7;s4;s3s5;s7;s1s10;s9;s10;s12;s14s16;s13;s15;s18s19;s1;s6;s6;s4;s11;s12;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000063577 EM64L-G09RevD.01 2-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C16H15N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 266.19009999999986 0 1 AuxInfo=1/0/N:21,16,17,19,20,12,14,15,18,11,6,7,9,10,13,8,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.2,20.1/rA:36OO1NNN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s3s4;;s2s3s7;s5s7;s4;s3s5;s7;s1s10;s9;s10;s12;s14s16;s13;s15;s18s19;s1;s6;s6;s4;s11;s12;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6308.inp" -scrdir="/scratch/" chk=000063577-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 000063577 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 16 16 14 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000191 0.000049 0.095393 0.028846 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.040111e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1539.7464123135 240 564 240 74 74 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 36 36 36 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 0 266.19009999999986 AuxInfo=1/0/N:21,16,17,19,20,12,14,15,18,11,6,7,9,10,13,8,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.2,20.1/rA:36OO1NNN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s3s4;;s2s3s7;s5s7;s4;s3s5;s7;s1s10;s9;s10;s12;s14s16;s13;s15;s18s19;s1;s6;s6;s4;s11;s12;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.792074 0.000000 5.000966 2.339324 0.000000 2.642925 4.158838 2.477714 0.000000 6.070795 4.185994 2.411620 4.170523 0.000000 4.054737 2.737579 1.522980 1.431912 3.797511 0.000000 7.387713 2.446788 2.433017 4.909661 2.491312 3.822071 0.000000 6.361053 1.271377 1.427190 3.759254 2.917438 2.497724 1.473767 0.000000 7.229413 3.710474 2.765372 5.036773 1.411029 4.288225 1.435004 2.515109 0.000000 2.378149 5.026356 3.332748 1.407859 4.670946 2.507385 5.634333 4.591700 5.632833 0.000000 4.900213 3.614735 1.392802 2.851672 1.323460 2.553385 2.772490 2.468126 2.329743 3.458906 0.000000 8.747000 2.938423 3.750198 6.208265 3.778580 5.002929 1.419813 2.507333 2.475039 6.936791 4.191297 0.000000 1.413405 6.404023 4.631972 2.426203 5.699659 3.769463 6.955524 5.955946 6.813538 1.430894 4.548862 8.295314 0.000000 8.493347 4.906069 4.188326 6.417324 2.438022 5.711118 2.464259 3.812252 1.423012 6.945274 3.625636 2.842392 8.070419 0.000000 3.685281 4.949804 3.511851 2.491919 4.708946 3.007559 5.459322 4.533025 5.503446 1.415121 3.679733 6.659576 2.447277 6.740744 0.000000 9.795380 4.340095 4.876810 7.352134 4.253565 6.246818 2.444819 3.792946 2.842854 8.018210 5.009766 1.404048 9.333432 2.457549 7.693935 0.000000 9.678728 5.151421 5.048009 7.437384 3.725519 6.540046 2.825595 4.299349 2.449320 8.017797 4.778840 2.450234 9.230005 1.404114 7.725383 1.424915 0.000000 2.506648 7.457383 5.727526 3.727328 6.585247 4.966567 7.922033 7.001061 7.710357 2.470189 5.554253 9.238002 1.406409 8.888000 2.834329 10.219753 10.059042 0.000000 4.223861 6.255879 4.869778 3.770088 5.754552 4.417374 6.651973 5.842368 6.586863 2.455422 4.872339 7.807465 2.815364 7.706962 1.415432 8.753631 8.705182 2.447289 0.000000 3.775605 7.392785 5.825692 4.251753 6.610203 5.227458 7.789739 6.952243 7.611223 2.845629 5.691211 9.021342 2.441617 8.725085 2.452644 9.958403 9.821449 1.418331 1.409439 0.000000 1.462854 8.246644 6.439615 4.104361 7.333101 5.509540 8.803123 7.811807 8.560289 3.725941 6.236446 10.176286 2.459515 9.770215 4.903489 11.190600 11.003642 2.909953 5.140532 4.327071 0.000000 4.445432 2.711063 2.121284 2.091288 4.364050 1.103050 4.107488 2.749011 4.719046 3.374855 3.205804 5.156986 4.461019 6.114546 4.046322 6.440820 6.843964 5.751055 5.437691 6.158674 5.835645 0.000000 4.590707 2.541179 2.112688 2.115320 4.420808 1.104895 4.048510 2.654348 4.722581 2.722523 3.273696 5.065007 4.060636 6.120641 2.796648 6.370920 6.815755 5.075922 4.133993 5.103927 6.024505 1.775313 0.000000 2.168112 4.798497 3.145789 1.020187 4.659822 2.130015 5.537817 4.419115 5.599055 2.063942 3.382723 6.840154 2.530870 6.949295 3.368002 7.962396 8.005453 3.934710 4.519352 4.747003 3.549464 2.340878 2.941426 0.000000 3.981997 4.444423 2.105670 2.397397 2.091403 2.687478 3.864220 3.418087 3.336389 2.843415 1.093141 5.283586 3.699539 4.524535 3.326476 6.084020 5.764756 4.710110 4.426682 5.016706 5.249421 3.392384 3.505258 2.786590 0.000000 9.053842 2.614340 4.099363 6.438248 4.652330 5.109131 2.164876 2.695139 3.455085 7.208822 4.832794 1.095059 8.604850 3.937125 6.918590 2.188943 3.455861 9.568775 8.090500 9.339692 10.505807 5.141008 5.010679 7.077857 5.899946 0.000000 8.618652 5.845126 4.793660 6.793869 2.627774 6.289632 3.445256 4.676593 2.163969 7.225690 3.943076 3.936221 8.220239 1.094093 7.058369 3.461133 2.189589 8.965363 7.920021 8.829659 9.802747 6.749949 6.784612 7.266286 4.653681 5.030728 0.000000 4.556727 4.107464 2.957442 2.757951 4.265738 2.718644 4.620528 3.726215 4.820564 2.179914 3.333891 5.726683 3.445345 6.052579 1.095018 6.778094 6.914752 3.929133 2.176204 3.440004 5.867418 3.787359 2.298717 3.758848 3.320876 5.942568 6.490819 0.000000 10.824942 5.019266 5.862634 8.336829 5.348515 7.167637 3.439404 4.676171 3.937927 9.012765 6.084006 2.171171 10.352913 3.444937 8.644147 1.095125 2.187084 11.232433 9.685813 10.928952 12.232983 7.300937 7.214629 8.952592 7.164271 2.530952 4.364461 7.686054 0.000000 10.640349 6.227762 6.114419 8.470972 4.603522 7.616556 3.921243 5.395003 3.441497 9.014065 5.748857 3.438864 10.190136 2.167493 8.695347 2.185369 1.095671 10.975719 9.610422 10.710202 11.932272 7.922880 7.900601 9.021918 6.684411 4.360853 2.526534 7.899543 2.512214 0.000000 2.792187 8.482972 6.710701 4.603256 7.473611 5.918808 8.933108 8.020771 8.661268 3.463981 6.469025 10.270647 2.178013 9.810904 3.928617 11.234931 11.023145 1.094304 3.436817 2.179326 2.604967 6.623628 6.084589 4.628229 5.549169 10.618769 9.821858 5.023374 12.261409 11.919750 0.000000 5.318164 6.528599 5.367508 4.658987 6.127176 5.081177 6.842691 6.149558 6.809941 3.441669 5.397229 7.878305 3.910334 7.830258 2.172741 8.757296 8.732233 3.441667 1.094998 2.176325 6.216428 6.129339 4.645025 5.489305 5.109751 8.141942 8.061055 2.493471 9.630580 9.592182 4.343652 0.000000 4.676132 8.383726 6.858741 5.346208 7.512052 6.303788 8.725775 7.946215 8.505046 3.940295 6.675749 9.925479 3.431485 9.549040 3.446418 10.813095 10.638219 2.178568 2.179458 1.094667 4.988281 7.242604 6.127095 5.820017 6.004401 10.253328 9.601833 4.345181 11.767829 11.485350 2.502881 2.514875 0.000000 2.128603 8.786248 6.806412 4.641464 7.360192 6.071202 9.075026 8.218532 8.667953 4.102085 6.389900 10.478264 2.779606 9.784574 5.138591 11.396590 11.079140 2.894478 5.198073 4.253835 1.107001 6.512761 6.616013 4.184601 5.334796 10.904416 9.699740 6.138586 12.464058 11.950831 2.395521 6.229948 4.783196 0.000000 2.128120 8.699914 7.059800 4.627102 8.145292 5.988251 9.463463 8.383658 9.322356 4.090847 6.995634 10.805835 2.773864 10.573182 5.130586 11.879066 11.769639 2.892368 5.189727 4.247663 1.107052 6.319235 6.335431 4.172766 6.057182 11.060252 10.657733 6.136239 12.900316 12.724332 2.400838 6.223329 4.779417 1.809747 0.000000 2.050947 8.519545 6.760182 4.489872 7.657946 5.822669 9.101062 8.107895 8.869282 4.428255 6.574457 10.460603 3.340057 10.071456 5.722252 11.475145 11.295236 3.982306 6.117510 5.392833 1.099983 5.960256 6.449240 3.726836 5.610649 10.778739 10.104490 6.607484 12.510385 12.220329 3.699322 7.206285 6.084471 1.805165 1.805451 0.000000 C16H15N3O2 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 0 266.19009999999986 AuxInfo=1/0/N:21,16,17,19,20,12,14,15,18,11,6,7,9,10,13,8,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.2,20.1/rA:36OO1NNN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s3s4;;s2s3s7;s5s7;s4;s3s5;s7;s1s10;s9;s10;s12;s14s16;s13;s15;s18s19;s1;s6;s6;s4;s11;s12;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7367075 0.1372651 0.1355806 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 63321 LenC2= 10411 LenP2D= 33283. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 6.25D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 36 MxSgA2= 36. 1 Closed 1 0 1 -931.874533450068 -931.661221635214 0.213311814854 -932.112680737064 -0.451459101850 -932.164304166128 -0.051623429064 -932.195703204809 -0.031399038680 -932.209384975090 -0.013681770281 -932.210726451149 -0.001341476059 -932.210805490829 -0.000079039681 -932.210833055796 -0.000027564966 -932.210863163960 -0.000030108165 -932.210862634002 0.000000529958 -932.210863648569 -0.000001014567 -932.210863749619 -0.000000101050 -932.210863831971 -0.000000082351 -932.210863835266 -0.000000003296 -932.210863835408 -0.000000000142 -932.210863835430 -0.000000000022 -932.210863835456 -0.000000000025 -932.210863835 18 9.276926443662e+02 -5.251373467889e+03 1.851723547374e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425390998. IVT= 194698 IEndB= 194698 NGot= 939524096 MDV= 521131739 LenX= 521131739 LenY= 521073698 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= 28920 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523492 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425207104. 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.23D-14 1.00D-09 XBig12= 5.80D+02 1.36D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.23D-14 1.00D-09 XBig12= 1.34D+02 1.98D+00. 108 vectors produced by pass 2 Test12= 1.23D-14 1.00D-09 XBig12= 6.59D-01 7.48D-02. 108 vectors produced by pass 3 Test12= 1.23D-14 1.00D-09 XBig12= 4.51D-04 2.02D-03. 84 vectors produced by pass 4 Test12= 1.23D-14 1.00D-09 XBig12= 9.43D-08 2.77D-05. 14 vectors produced by pass 5 Test12= 1.23D-14 1.00D-09 XBig12= 8.59D-12 2.43D-07. 3 vectors produced by pass 6 Test12= 1.23D-14 1.00D-09 XBig12= 2.00D-15 3.84D-09. InvSVY: IOpt=1 It= 1 EMax= 7.61D-15 Solved reduced A of dimension 533 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 205.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 294.392 -5.327 165.241 13.837 6.852 157.563 495.028 -11.518 349.928 39.911 43.872 335.719 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2884.600S Fri Jun 2 07:00:36 2017 -18.80539 -18.74158 -14.06315 -14.02756 -14.00147 -10.01032 -9.98537 -9.97941 -9.96681 -9.96187 -9.95433 -9.95101 -9.92609 -9.91883 -9.91545 -9.91509 -9.91172 -9.91041 -9.90593 -9.90324 -9.90274 -0.97896 -0.96161 -0.90774 -0.87424 -0.82895 -0.77877 -0.77088 -0.70690 -0.69517 -0.68713 -0.68118 -0.64827 -0.63386 -0.61255 -0.58398 -0.55241 -0.55010 -0.54096 -0.50581 -0.50190 -0.48699 -0.47264 -0.46794 -0.44637 -0.43158 -0.42480 -0.42272 -0.41517 -0.40826 -0.40542 -0.39662 -0.39504 -0.38434 -0.37798 -0.36888 -0.36041 -0.35205 -0.33732 -0.33066 -0.32593 -0.32104 -0.31917 -0.31534 -0.29489 -0.28374 -0.27720 -0.25858 -0.23537 -0.22138 -0.21546 -0.21119 -0.20556 -0.17674 -0.07696 -0.06984 -0.03280 -0.02468 -0.01525 0.02033 0.02412 0.06935 0.07913 0.08198 0.08790 0.09881 0.10390 0.11127 0.11667 0.12492 0.13164 0.13422 0.13907 0.14214 0.14421 0.15283 0.15918 0.15989 0.16221 0.16926 0.17537 0.18237 0.19197 0.19918 0.21145 0.21768 0.22209 0.22940 0.23618 0.24538 0.25308 0.25718 0.25906 0.26548 0.27184 0.27680 0.28347 0.28982 0.29301 0.29571 0.30199 0.30580 0.30753 0.31587 0.32454 0.33471 0.33662 0.34821 0.35266 0.35823 0.35929 0.36011 0.36793 0.37126 0.37966 0.38432 0.38719 0.39589 0.40070 0.40444 0.41289 0.41387 0.41996 0.42686 0.43079 0.43778 0.44258 0.44725 0.45843 0.46879 0.49130 0.49518 0.49937 0.51867 0.52138 0.52970 0.54145 0.58228 0.59503 0.59931 0.61008 0.61627 0.61732 0.62369 0.63275 0.63324 0.64786 0.66361 0.67481 0.68387 0.70829 0.72207 0.73083 0.75075 0.76085 0.77191 0.79836 0.80735 0.81620 0.83224 0.85472 0.87149 0.87811 0.89934 0.91853 0.92854 0.93175 0.94535 0.96709 0.97347 0.98610 0.99568 1.00856 1.01627 1.03495 1.03545 1.05068 1.05955 1.10324 1.10745 1.10840 1.13471 1.13987 1.18190 1.18618 1.19825 1.20904 1.24311 1.25371 1.29929 1.30254 1.38146 1.42285 1.45726 1.48725 1.52256 1.60258 1.71087 1.77908 22.26901 22.30483 22.46170 22.49967 22.50370 22.52194 22.55147 22.57022 22.58684 22.59890 22.66336 22.67187 22.67997 22.68690 22.77066 22.77678 31.48645 31.53922 31.54885 41.54764 41.56482 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 O O N N N 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 -0.318984 -0.272656 -0.174472 -0.429197 -0.027131 -0.385293 0.139629 0.190587 0.050471 0.308295 -0.262749 -0.328056 0.186717 -0.332433 -0.322113 -0.241823 -0.205282 -0.322313 -0.248166 -0.258678 -0.528592 0.272050 0.268346 0.335668 0.280731 0.270007 0.260036 0.246428 0.233068 0.232914 0.237949 0.225554 0.225783 0.226111 0.225749 0.241845 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O N N N C C C C C C C C C C C C C C C C -0.318984 -0.272656 -0.174472 -0.093529 -0.027131 0.155103 0.139629 0.190587 0.050471 0.308295 0.017982 -0.058048 0.186717 -0.072398 -0.075685 -0.008755 0.027633 -0.084365 -0.022612 -0.032895 0.165113 0.00000 1.25034407e+00 -7.30125248e-02 7.07181231e-01 2.94392145e+02 -5.32689380e+00 1.65240871e+02 1.38371769e+01 6.85229883e+00 1.57563372e+02 -10.9795 -4.2125 -0.0004 0.0006 0.0007 2.0940 10.5706 25.7245 32.3988 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.9917 25.6579 32.3617 78.7661 94.0436 130.5705 136.1598 146.2810 196.8484 211.6808 230.2551 246.5725 267.3980 278.0861 295.2674 324.0852 406.2456 426.9246 448.9194 468.0516 471.2812 484.8551 497.4799 541.4055 547.8625 562.1667 569.1221 580.5670 597.2896 635.9638 686.7464 712.0240 723.5843 733.0875 739.2310 741.0254 784.7674 793.8748 801.0238 831.6782 840.4910 895.7194 903.3138 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