Gaussian 09 GINC-KIMIK2076 CBGUSER 000092924 EM64L-G09RevD.01 19-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 245.12310319999983 0 1 AuxInfo=1/0/N:18,10,14,13,16,9,12,11,17,15,1,8,7,6,4,3,5,2/CRV:3.3,5.3,9.3,10.3,13.2,17.1/rA:32FOOOO1NN2NCCCCCC3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;;s3;s9;s2s6s10;s2s9;s4s12;s6;s5s6s7;s1s14;s7s8s16;s8;s9;s10;s10;s11;s12;s13;s13;s3;s14;s4;s8;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27782.inp" -scrdir="/scratch/" chk=000092924.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 000092924 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 19 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 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 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 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 12 12 13 13 14 14 16 18 18 18 16 11 12 9 26 13 28 15 11 14 15 15 17 17 18 29 10 12 19 11 20 21 22 13 23 24 25 16 27 17 30 31 32 1.3436 1.4347 1.4407 1.426 0.9724 1.4184 0.9724 1.2325 1.4336 1.3857 1.4198 1.3874 1.3083 1.3747 1.4343 1.0165 1.5112 1.5223 1.0939 1.52 1.0968 1.0946 1.0963 1.5231 1.0956 1.0925 1.0951 1.3277 1.0779 1.479 1.0946 1.0942 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 9 13 11 11 14 15 17 17 18 3 3 3 10 10 12 9 9 9 11 11 20 2 2 2 6 6 10 2 2 2 9 9 13 4 4 4 12 12 24 6 6 16 5 5 6 1 1 14 7 7 8 8 8 8 30 30 31 2 3 4 6 6 6 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 12 26 28 14 15 15 17 18 29 29 10 12 19 12 19 19 11 20 21 20 21 21 6 10 22 10 22 22 9 13 23 13 23 23 12 24 25 24 25 25 16 27 27 6 7 7 14 17 17 8 16 16 30 31 32 31 32 32 109.2873 107.3917 107.12 120.274 120.2649 119.4611 121.1149 123.043 119.7765 117.1689 109.6881 109.8953 107.5366 103.0868 113.3665 113.2148 102.4958 109.6559 114.1772 111.0556 111.529 107.9008 109.3234 107.3393 106.9454 112.8246 110.1132 110.0848 106.2575 107.901 106.9444 112.8953 112.3335 110.158 108.8459 108.7504 108.0475 112.8332 110.0811 108.1654 121.4685 119.0118 119.5179 120.8677 120.0868 119.0456 123.6472 118.0264 118.3264 120.5021 120.5836 118.9144 111.0057 109.9244 111.007 107.8608 109.0585 107.8782 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 11 11 11 26 26 26 28 28 28 14 14 14 15 15 15 11 11 15 15 11 11 14 14 17 17 15 15 18 18 29 29 17 17 17 29 29 29 3 3 3 12 12 12 19 19 19 3 3 3 10 10 10 19 19 19 9 9 9 20 20 20 21 21 21 2 2 2 9 9 9 23 23 23 6 6 27 27 1 1 14 14 2 2 2 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 11 11 11 12 12 12 9 9 9 13 13 13 11 11 11 11 11 11 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 6 10 22 9 13 23 10 12 19 12 24 25 2 10 22 2 10 22 16 27 16 27 5 7 5 7 5 6 8 16 7 16 7 16 30 31 32 30 31 32 11 20 21 11 20 21 11 20 21 2 13 23 2 13 23 2 13 23 2 6 22 2 6 22 2 6 22 4 24 25 4 24 25 4 24 25 1 17 1 17 7 8 7 8 -131.6729 -8.9812 109.132 -12.7383 108.5984 -132.9127 63.6433 176.3022 -60.0564 179.1761 -57.5338 59.6522 32.9027 -86.453 150.1177 -147.1041 93.5402 -29.8891 179.9826 -0.522 -0.0107 179.4847 0.0388 -179.9371 -179.9679 0.0562 179.9734 -0.0504 179.9903 0.001 1.6061 -178.4045 -179.6625 0.327 -61.0738 179.6751 60.4014 120.1638 0.9127 -118.361 83.6333 -158.3377 -37.1311 -33.3834 84.6457 -154.1478 -156.1542 -38.1252 83.0814 -87.6677 154.2517 28.9479 29.2023 -88.8783 145.8178 152.0743 33.9938 -91.3101 26.8714 147.3692 -89.1857 -90.1612 30.3365 153.7816 149.4453 -90.057 33.3882 62.4143 -58.3991 -179.3355 179.5289 58.7154 -62.221 -53.9982 -174.8117 64.2519 179.9967 -0.0381 0.5038 -179.531 -179.9884 0.0222 0.0444 -179.945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 185 192 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 32 32 32 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= 9316 NPrTT= 48006 LenC2= 8284 LenP2D= 27130. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.44D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00191 0.00423 0.00621 0.00873 0.01100 0.01276 0.01379 0.01419 0.01545 0.01588 0.01756 0.01968 0.02037 0.02090 0.02502 0.02735 0.03237 0.03673 0.04347 0.05051 0.05342 0.05503 0.05577 0.06068 0.06115 0.06359 0.06734 0.07106 0.07194 0.07593 0.07717 0.07727 0.08338 0.09182 0.11313 0.12185 0.13754 0.15791 0.15873 0.15961 0.15999 0.16001 0.16129 0.16206 0.16594 0.17308 0.18562 0.21332 0.21882 0.22107 0.22662 0.24462 0.25014 0.25087 0.25353 0.25860 0.27278 0.29586 0.30162 0.30623 0.31702 0.32693 0.33981 0.34091 0.34239 0.34269 0.34286 0.34290 0.34315 0.34358 0.34373 0.34574 0.36447 0.37793 0.39120 0.39494 0.40637 0.41493 0.42412 0.43596 0.44904 0.45622 0.48078 0.50384 0.51951 0.52897 0.53199 0.58775 0.62142 0.90091 RFO step: Lambda=-2.11292754D-07. 1 2 3 0.00116938 0.00000145 0.00000000 0.00000158 0.00000071 0.00000071 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 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 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 2.68135 2.74975 2.80832 2.77473 1.87136 2.77383 1.87058 2.39646 2.84499 2.61150 2.75275 2.62588 2.55350 2.59046 2.77380 1.92744 2.92763 2.91149 2.09849 2.93670 2.08582 2.08041 2.08230 2.90400 2.08092 2.10119 2.09929 2.59418 2.07224 2.73006 2.08623 2.08268 2.08698 1.91064 1.90704 1.91309 2.12337 2.02370 2.13448 2.11356 2.13010 2.05452 2.09825 1.97456 1.85292 1.92279 1.80332 1.94625 1.95965 1.82267 1.93296 1.97852 1.92055 1.93689 1.87274 1.90344 1.87162 1.89884 1.96315 1.86299 1.96270 1.82359 1.95710 1.84367 1.95595 1.94920 1.92912 1.87264 1.93200 1.94152 1.93409 1.88783 1.89556 2.06390 2.05550 2.16378 2.05487 2.18320 2.04510 2.11023 2.07308 2.09973 2.08669 2.10932 2.08717 1.93248 1.90058 1.93544 1.91225 1.87100 1.91191 -1.96846 0.16182 2.28888 -0.47215 1.65017 -2.53055 0.91610 2.88181 -1.27554 3.01051 -1.16031 0.94891 0.09206 -1.98194 2.14072 -2.98939 1.21979 -0.94073 -3.10327 0.03546 -0.02566 3.11307 -0.05241 3.09296 -3.13344 0.01193 -3.13505 0.00246 -3.13865 -0.00253 0.01139 -3.12480 3.12574 -0.01045 -1.02574 -3.12928 1.04894 2.14376 0.04022 -2.06474 1.51276 -2.70367 -0.59764 -0.48299 1.58376 -2.59339 -2.59144 -0.52469 1.58135 -1.49833 2.66179 0.48643 0.58342 -1.53965 2.56817 2.68274 0.55967 -1.61569 0.21081 2.30335 -1.87578 -1.86438 0.22816 2.33221 2.34866 -1.84198 0.26207 0.92610 -1.18494 3.02223 2.97067 0.85963 -1.21639 -1.12606 3.04609 0.97007 -3.13442 0.02515 0.01022 -3.11339 -3.13569 0.00043 -0.01170 3.12442 -0.00005 0.00003 0.00000 -0.00006 0.00000 0.00000 0.00000 0.00006 0.00003 0.00000 0.00006 -0.00003 -0.00001 0.00002 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00009 0.00001 0.00000 -0.00002 -0.00004 0.00002 -0.00001 -0.00001 0.00005 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00004 -0.00003 -0.00002 0.00003 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00004 0.00001 0.00003 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00004 -0.00004 -0.00001 0.00002 -0.00002 0.00001 -0.00002 0.00006 0.00000 -0.00004 0.00003 -0.00004 -0.00007 0.00001 0.00005 0.00004 -0.00002 0.00000 0.00000 0.00002 -0.00002 0.00004 -0.00005 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00003 0.00002 0.00003 0.00002 -0.00004 -0.00003 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 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00004 0.00001 -0.00001 -0.00005 0.00000 0.00001 -0.00003 0.00002 -0.00002 0.00002 0.00002 -0.00003 0.00001 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00006 -0.00002 -0.00003 -0.00003 0.00001 0.00003 0.00001 0.00000 -0.00001 -0.00006 0.00002 -0.00004 0.00003 0.00000 0.00000 0.00000 0.00001 0.00005 0.00002 0.00002 0.00000 0.00000 -0.00002 0.00006 -0.00003 -0.00001 -0.00001 0.00002 0.00002 -0.00006 0.00000 -0.00001 0.00000 -0.00004 0.00006 0.00002 0.00006 -0.00007 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00004 0.00002 -0.00002 -0.00005 0.00002 0.00000 0.00007 -0.00004 0.00003 -0.00003 -0.00003 0.00005 0.00002 0.00005 -0.00008 -0.00008 0.00005 0.00000 0.00019 -0.00010 0.00001 -0.00003 -0.00007 0.00010 0.00001 -0.00008 0.00002 -0.00004 -0.00001 -0.00004 0.00003 0.00001 -0.00006 0.00006 0.00000 -0.00003 -0.00001 0.00004 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00002 0.00001 -0.00001 0.00001 0.00032 0.00027 0.00037 -0.00019 -0.00008 -0.00012 0.00052 0.00051 0.00057 -0.00035 -0.00025 -0.00032 0.00052 0.00051 0.00055 0.00020 0.00019 0.00024 -0.00024 -0.00026 0.00009 0.00007 0.00000 0.00001 -0.00032 -0.00031 0.00031 0.00029 -0.00015 -0.00008 0.00001 -0.00006 0.00004 -0.00003 0.00020 0.00020 0.00019 0.00017 0.00017 0.00016 0.00016 0.00023 0.00022 0.00012 0.00020 0.00018 0.00014 0.00022 0.00020 0.00005 -0.00019 -0.00008 0.00004 -0.00019 -0.00008 -0.00002 -0.00025 -0.00015 -0.00023 -0.00020 -0.00033 -0.00033 -0.00031 -0.00043 -0.00030 -0.00027 -0.00040 0.00008 -0.00001 0.00002 0.00021 0.00012 0.00015 0.00013 0.00004 0.00006 0.00007 0.00013 0.00009 0.00016 -0.00008 -0.00001 -0.00015 -0.00008 -0.00005 -0.00005 -0.00015 -0.00023 -0.00001 -0.00002 -0.00002 0.00002 -0.00007 -0.00013 0.00022 -0.00017 0.00003 0.00001 -0.00006 0.00000 0.00006 0.00000 0.00003 0.00023 0.00005 -0.00001 -0.00005 -0.00018 0.00006 -0.00002 -0.00003 0.00009 0.00002 -0.00010 -0.00001 0.00001 0.00003 0.00012 -0.00020 -0.00016 0.00011 0.00000 -0.00006 0.00007 0.00004 0.00000 -0.00004 -0.00002 -0.00026 0.00019 -0.00001 0.00000 0.00009 -0.00002 0.00018 0.00004 -0.00012 0.00004 -0.00013 0.00014 -0.00011 -0.00012 0.00017 -0.00004 -0.00005 0.00001 0.00044 0.00006 -0.00026 0.00019 -0.00039 -0.00030 -0.00012 0.00038 0.00014 -0.00020 0.00010 0.00007 0.00017 -0.00024 0.00011 -0.00008 -0.00002 -0.00001 0.00004 -0.00003 -0.00006 -0.00001 0.00007 -0.00005 0.00003 0.00012 0.00002 -0.00002 -0.00009 -0.00018 0.00004 -0.00015 -0.00006 -0.00012 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0.00006 0.00004 0.00000 -0.00004 -0.00004 -0.00022 0.00021 -0.00003 -0.00005 0.00010 -0.00001 0.00025 0.00000 -0.00008 0.00001 -0.00015 0.00018 -0.00008 -0.00007 0.00010 -0.00012 0.00000 0.00001 0.00063 -0.00004 -0.00025 0.00016 -0.00046 -0.00020 -0.00011 0.00030 0.00016 -0.00024 0.00009 0.00003 0.00020 -0.00023 0.00005 -0.00003 -0.00003 -0.00004 0.00003 0.00001 -0.00006 -0.00003 0.00009 -0.00007 0.00002 0.00014 0.00003 -0.00004 -0.00008 0.00014 0.00031 0.00022 -0.00025 -0.00020 -0.00042 0.00390 0.00371 0.00382 -0.00248 -0.00248 -0.00224 0.00167 0.00159 0.00162 0.00042 0.00035 0.00037 -0.00068 -0.00107 0.00064 0.00026 0.00041 0.00012 -0.00085 -0.00114 0.00084 0.00116 0.00009 -0.00071 -0.00061 0.00018 -0.00044 0.00035 0.00207 0.00207 0.00207 0.00190 0.00189 0.00189 -0.00016 -0.00014 -0.00016 0.00013 0.00015 0.00013 0.00006 0.00008 0.00006 0.00021 -0.00042 0.00025 0.00006 -0.00057 0.00010 0.00003 -0.00060 0.00007 -0.00025 -0.00002 -0.00011 -0.00049 -0.00026 -0.00036 -0.00026 -0.00003 -0.00012 -0.00080 -0.00064 -0.00069 -0.00054 -0.00038 -0.00043 -0.00086 -0.00070 -0.00075 -0.00038 -0.00014 0.00003 0.00027 0.00041 -0.00039 0.00017 -0.00063 2.68136 2.74968 2.80814 2.77446 1.87136 2.77384 1.87057 2.39648 2.84491 2.61132 2.75299 2.62567 2.55356 2.59047 2.77374 1.92744 2.92770 2.91155 2.09854 2.93696 2.08587 2.08039 2.08223 2.90388 2.08095 2.10117 2.09925 2.59428 2.07228 2.72991 2.08622 2.08269 2.08701 1.91072 1.90690 1.91296 2.12354 2.02363 2.13444 2.11362 2.13014 2.05452 2.09821 1.97453 1.85270 1.92300 1.80328 1.94619 1.95975 1.82266 1.93321 1.97851 1.92046 1.93690 1.87259 1.90363 1.87153 1.89877 1.96325 1.86287 1.96270 1.82360 1.95773 1.84363 1.95570 1.94936 1.92866 1.87244 1.93189 1.94182 1.93425 1.88760 1.89564 2.06393 2.05570 2.16355 2.05493 2.18318 2.04507 2.11019 2.07311 2.09974 2.08663 2.10929 2.08725 1.93241 1.90060 1.93558 1.91227 1.87096 1.91182 -1.96832 0.16213 2.28910 -0.47240 1.64996 -2.53098 0.92000 2.88553 -1.27172 3.00803 -1.16279 0.94668 0.09373 -1.98035 2.14234 -2.98897 1.22014 -0.94035 -3.10396 0.03439 -0.02502 3.11332 -0.05200 3.09308 -3.13429 0.01079 -3.13421 0.00361 -3.13857 -0.00324 0.01078 -3.12462 3.12530 -0.01011 -1.02367 -3.12722 1.05101 2.14566 0.04211 -2.06285 1.51260 -2.70381 -0.59779 -0.48286 1.58391 -2.59326 -2.59138 -0.52461 1.58141 -1.49812 2.66137 0.48667 0.58348 -1.54022 2.56827 2.68277 0.55907 -1.61563 0.21056 2.30333 -1.87589 -1.86488 0.22789 2.33185 2.34841 -1.84200 0.26196 0.92530 -1.18557 3.02154 2.97013 0.85926 -1.21681 -1.12692 3.04539 0.96932 -3.13480 0.02501 0.01025 -3.11312 -3.13528 0.00004 -0.01153 3.12379 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000022 0.005389 0.001169 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.190031e-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 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 12 12 13 13 14 14 16 18 18 18 16 11 12 9 26 13 28 15 11 14 15 15 17 17 18 29 10 12 19 11 20 21 22 13 23 24 25 16 27 17 30 31 32 1.4189 1.4551 1.4861 1.4683 0.9903 1.4678 0.9899 1.2682 1.5055 1.3819 1.4567 1.3896 1.3513 1.3708 1.4678 1.02 1.5492 1.5407 1.1105 1.554 1.1038 1.1009 1.1019 1.5367 1.1012 1.1119 1.1109 1.3728 1.0966 1.4447 1.104 1.1021 1.1044 -DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0001|-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 = 0.0001|-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 11 9 13 11 11 14 15 17 17 18 3 3 3 10 10 12 9 9 9 11 11 20 2 2 2 6 6 10 2 2 2 9 9 13 4 4 4 12 12 24 6 6 16 5 5 6 1 1 14 7 7 8 8 8 8 30 30 31 2 3 4 6 6 6 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 12 26 28 14 15 15 17 18 29 29 10 12 19 12 19 19 11 20 21 20 21 21 6 10 22 10 22 22 9 13 23 13 23 23 12 24 25 24 25 25 16 27 27 6 7 7 14 17 17 8 16 16 30 31 32 31 32 32 109.4715 109.2653 109.6121 121.6599 115.9493 122.2969 121.0979 122.0456 117.7151 120.2208 113.1341 106.1643 110.1676 103.3224 111.5118 112.2798 104.4313 110.7504 113.3606 110.0393 110.9758 107.3003 109.0593 107.2357 108.7954 112.4803 106.7415 112.4545 104.4841 112.1335 105.6345 112.068 111.6808 110.5302 107.2941 110.6954 111.2407 110.8152 108.1649 108.6074 118.2525 117.7718 123.9755 117.7355 125.0884 117.1757 120.9075 118.7789 120.3058 119.5585 120.8549 119.5859 110.7227 108.8951 110.8925 109.5637 107.2004 109.5441 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 12 12 12 11 11 11 26 26 26 28 28 28 14 14 14 15 15 15 11 11 15 15 11 11 14 14 17 17 15 15 18 18 29 29 17 17 17 29 29 29 3 3 3 12 12 12 19 19 19 3 3 3 10 10 10 19 19 19 9 9 9 20 20 20 21 21 21 2 2 2 9 9 9 23 23 23 6 6 27 27 1 1 14 2 2 2 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 11 11 11 12 12 12 9 9 9 13 13 13 11 11 11 11 11 11 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 6 10 22 9 13 23 10 12 19 12 24 25 2 10 22 2 10 22 16 27 16 27 5 7 5 7 5 6 8 16 7 16 7 16 30 31 32 30 31 32 11 20 21 11 20 21 11 20 21 2 13 23 2 13 23 2 13 23 2 6 22 2 6 22 2 6 22 4 24 25 4 24 25 4 24 25 1 17 1 17 7 8 7 -112.7842 9.2716 131.1432 -27.0519 94.5475 -144.9899 52.4886 165.1156 -73.0831 172.4896 -66.4811 54.3688 5.2746 -113.5568 122.6545 -171.2795 69.8891 -53.8996 -177.8045 2.0315 -1.4704 178.3656 -3.0027 177.2135 -179.5328 0.6834 -179.6253 0.1408 -179.8315 -0.145 0.6526 -179.0379 179.0916 -0.5989 -58.7707 -179.2948 60.0998 122.8285 2.3044 -118.301 86.6748 -154.9091 -34.2421 -27.6734 90.7427 -148.5903 -148.4786 -30.0625 90.6045 -85.8478 152.5094 27.8702 33.4274 -88.2153 147.1454 153.7096 32.0669 -92.5724 12.0785 131.9725 -107.4743 -106.8214 13.0725 133.6258 134.5686 -105.5375 15.0157 53.0618 -67.8918 173.161 170.207 49.2534 -69.6937 -64.5185 174.5279 55.5808 -179.5891 1.441 0.5858 -178.384 -179.6617 0.0247 -0.6701 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 0 245.12310319999983 AuxInfo=1/0/N:18,10,14,13,16,9,12,11,17,15,1,8,7,6,4,3,5,2/CRV:3.3,5.3,9.3,10.3,13.2,17.1/rA:32FOOOO1NN2NCCCCCC3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;;s3;s9;s2s6s10;s2s9;s4s12;s6;s5s6s7;s1s14;s7s8s16;s8;s9;s10;s10;s11;s12;s13;s13;s3;s14;s4;s8;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.868835 0.000000 7.501514 3.061480 0.000000 5.035878 2.802437 4.772471 0.000000 5.352474 4.062840 5.062878 6.616052 0.000000 3.620330 2.339843 4.394577 4.451961 2.308796 0.000000 3.612876 4.698575 6.584097 6.595474 2.271151 2.419395 0.000000 2.775012 6.197031 8.493139 7.332799 4.600767 4.129632 2.329633 0.000000 6.331755 2.370902 1.426002 3.762573 4.808093 3.603000 5.896696 7.571467 0.000000 5.465264 2.380874 2.401959 4.329997 3.503664 2.460947 4.541086 6.310242 1.511244 0.000000 4.799834 1.434699 2.991303 4.017677 2.780572 1.433631 3.733313 5.563191 2.363946 1.519988 0.000000 5.692177 1.440721 2.414218 2.393243 5.120040 3.437135 5.855382 7.290360 1.522327 2.375536 2.345106 0.000000 5.160148 2.396800 3.730555 1.418415 5.983159 3.934866 6.213727 7.215151 2.538036 3.176790 3.296086 1.523142 0.000000 2.354784 2.709351 5.226169 3.888273 3.549708 1.385663 2.774937 3.649611 4.174264 3.255091 2.445061 3.670130 3.629001 0.000000 4.120072 3.606970 5.243844 5.860566 1.232468 1.419843 1.387366 3.611383 4.674001 3.343660 2.474482 4.738931 5.338684 2.423077 0.000000 1.343610 4.003537 6.518922 4.888128 4.011433 2.367220 2.422385 2.458278 5.459665 4.432266 3.669889 4.980234 4.781181 1.327720 2.779035 0.000000 2.420751 4.870946 7.124992 6.238891 3.459782 2.755448 1.308306 1.374693 6.231766 4.980179 4.188836 5.976267 6.024130 2.411148 2.347845 1.478959 0.000000 4.206988 7.268999 9.368749 8.662355 4.920093 5.078334 2.822013 1.434296 8.570408 7.215801 6.477931 8.417731 8.484942 4.878667 4.208673 3.805375 2.469255 0.000000 6.793038 3.306929 2.042116 4.029631 5.669497 4.418685 6.637497 8.176994 1.093930 2.189039 3.332822 2.197051 2.668908 4.819046 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1.13245 0.85925 0.97000 0.83829 1.30727 1.05691 1.04369 0.41782 0.22560 0.37934 1.15914 0.83102 0.82956 0.67247 0.98417 0.97599 1.15841 0.09002 0.04797 0.41615 1.15958 0.83043 0.87752 0.70555 1.02413 1.03567 0.93113 0.12775 0.02118 0.29964 1.15906 0.83124 0.81934 0.69876 0.95634 0.99433 1.18570 0.09660 0.15074 0.46820 1.17435 0.81408 0.74468 0.54550 0.87415 0.81267 0.90358 0.11028 0.00323 0.18876 1.17421 0.81412 0.73013 0.60676 0.87606 0.94300 0.89154 0.05363 0.37221 0.12603 1.17436 0.81405 0.75471 0.52404 0.77703 0.87993 0.91471 -0.01979 0.08627 0.12960 1.17438 0.81395 0.75117 0.52659 0.81334 0.89792 0.87352 0.07108 -0.00134 0.12547 1.17432 0.81418 0.74651 0.60105 0.96091 0.83216 0.83487 0.24394 0.08516 0.11364 1.17422 0.81411 0.75838 0.43087 0.98188 0.86770 0.80752 0.05139 0.06405 0.21378 1.17437 0.81431 0.78991 0.18155 0.86630 0.87432 0.80464 0.22921 0.08392 0.17272 1.17420 0.81403 0.75986 0.29075 0.95929 0.70409 0.92832 0.00658 0.03344 0.20602 1.17437 0.81415 0.77743 0.28272 0.86887 0.91466 0.79100 0.03057 0.06229 0.19441 1.17419 0.81442 0.73659 0.67719 0.84113 0.89904 0.97554 0.12628 0.13737 0.23697 0.52437 0.24410 0.51552 0.24854 0.51211 0.19828 0.51370 0.18536 0.51341 0.19963 0.52665 0.27753 0.52228 0.26846 0.49764 0.15680 0.51145 0.18060 0.49935 0.15234 0.49379 0.17876 0.51221 0.23268 0.51590 0.27497 0.51215 0.23091 0.4323 -4.6432 5.8104 7.4503 -83.3253 -109.1096 -105.7616 9.2916 12.9860 0.2711 16.0735 -9.7108 -6.3628 9.2916 12.9860 0.2711 -128.5033 -57.6782 -4.6179 50.7602 -33.1270 49.4381 0.2399 9.2180 26.1737 -1.3462 -4317.8549 -1343.7449 -276.8127 113.3689 92.8486 46.9801 11.3789 -2.6670 -3.8070 -974.9221 -865.0349 -285.5169 13.8390 60.7590 28.8652 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 0 245.12310319999983 AuxInfo=1/0/N:18,10,14,13,16,9,12,11,17,15,1,8,7,6,4,3,5,2/CRV:3.3,5.3,9.3,10.3,13.2,17.1/rA:32FOOOO1NN2NCCCCCC3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;;s3;s9;s2s6s10;s2s9;s4s12;s6;s5s6s7;s1s14;s7s8s16;s8;s9;s10;s10;s11;s12;s13;s13;s3;s14;s4;s8;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.958401 0.000000 7.746388 3.025414 0.000000 4.426380 2.820716 4.807727 0.000000 5.493664 4.145094 5.198813 6.188659 0.000000 3.677240 2.411344 4.626432 4.003882 2.334440 0.000000 3.706005 4.833030 6.808399 6.031170 2.359029 2.429356 0.000000 2.805076 6.308235 8.710256 6.663021 4.710179 4.126836 2.352138 0.000000 6.577745 2.393232 1.468321 3.802508 4.524152 3.647884 5.812210 7.573514 0.000000 5.904073 2.423306 2.518640 4.308242 2.998112 2.543765 4.440317 6.402362 1.549235 0.000000 4.950329 1.455104 3.188998 3.874303 2.716286 1.505503 3.777118 5.629053 2.452587 1.554037 0.000000 5.694032 1.486100 2.406095 2.420174 4.982068 3.390572 5.763369 7.191349 1.540697 2.423614 2.401555 0.000000 5.072124 2.508166 3.737008 1.467848 5.541588 3.685236 5.803138 6.833724 2.552323 3.208271 3.274325 1.536729 0.000000 2.428756 2.715851 5.414274 3.319749 3.606168 1.381948 2.830569 3.683856 4.329134 3.574451 2.521976 3.615902 3.470477 0.000000 4.227864 3.744703 5.475245 5.404335 1.268154 1.456693 1.389557 3.634734 4.577196 3.158488 2.511524 4.672353 4.977773 2.486550 0.000000 1.418908 4.085621 6.739091 4.289727 4.075142 2.364387 2.432155 2.433476 5.599375 4.715676 3.763612 4.941871 4.581457 1.372779 2.810346 0.000000 2.464583 4.978564 7.348102 5.598624 3.570624 2.756283 1.351254 1.370813 6.241269 5.070639 4.258424 5.885980 5.658327 2.444010 2.386707 1.444688 0.000000 4.270991 7.405920 9.582031 8.012903 5.012198 5.076771 2.817097 1.467830 8.495883 7.179604 6.525907 8.308855 8.045611 4.927220 4.205405 3.801096 2.483725 0.000000 7.033282 3.349954 2.124483 4.082968 5.162006 4.367503 6.357530 8.025840 1.110474 2.212461 3.387669 2.214544 2.655313 4.952715 5.211982 6.126282 6.751155 8.930093 0.000000 5.543501 3.070256 3.427693 4.339155 2.990237 2.547510 4.067646 5.896773 2.197755 1.103767 2.192914 2.936272 3.191888 3.440570 2.983948 4.381367 4.643193 6.644754 2.407831 0.000000 6.740391 3.264076 2.674984 5.391326 2.795583 3.182361 4.719220 6.885130 2.228157 1.100904 2.202702 3.366716 4.280033 4.404572 3.388177 5.458213 5.582671 7.478464 2.799479 1.775671 0.000000 5.569884 2.089188 3.424415 4.792580 2.584309 2.106288 3.994157 5.986571 3.127309 2.222009 1.101904 3.207775 4.287567 3.214061 2.693250 4.339279 4.648394 6.749809 4.147385 3.017725 2.384063 0.000000 6.437585 2.074400 2.456948 2.711128 5.908979 4.330086 6.744820 8.123318 2.199974 3.349967 3.245472 1.101176 2.181982 4.469237 5.640564 5.802031 6.827474 9.279963 2.794151 3.981054 4.153515 3.838999 0.000000 4.593999 2.847306 4.137948 2.131778 4.946848 3.212295 5.052033 6.067491 2.735921 2.913724 3.131831 2.193685 1.111903 3.045115 4.333512 4.000657 4.929621 7.214314 2.719328 2.538985 3.984501 4.227630 3.106568 0.000000 6.022261 3.444216 3.912288 2.137799 6.423114 4.726589 6.790257 7.802470 2.857927 3.838899 4.205821 2.158714 1.110897 4.557186 5.952401 5.611154 6.663803 8.995275 2.578573 3.783585 4.829637 5.189460 2.469110 1.805184 0.000000 8.317787 3.749391 0.990283 5.677259 5.096440 4.975828 6.952545 9.000958 2.023892 2.656979 3.566010 3.268580 4.521031 5.938641 5.589858 7.208793 7.648886 9.746031 2.477233 3.533662 2.409860 3.650602 3.439179 4.753152 4.679340 0.000000 2.731864 2.281859 5.143081 2.345966 4.460797 2.127087 3.925807 4.611337 4.102683 3.747591 2.701380 3.048960 2.805490 1.096583 3.461429 2.183925 3.466877 5.931881 4.725232 3.752398 4.704948 3.471236 3.748277 2.691442 3.892401 5.819464 0.000000 4.425303 3.771614 5.640863 0.989870 6.838691 4.649586 6.443674 6.794449 4.554711 5.040725 4.710320 3.290719 2.027266 3.807710 5.975930 4.536878 5.865534 8.173274 4.652951 4.898295 6.139347 5.676198 3.579843 2.446783 2.380743 6.487714 2.906744 0.000000 2.393692 6.653201 9.217195 6.633268 5.589266 4.676371 3.260079 1.019955 8.041420 7.000390 6.170681 7.494332 6.990746 3.948432 4.437564 2.582766 2.054250 2.168396 8.469410 6.489463 7.590633 6.599902 8.374272 6.276475 7.936713 9.593464 4.711447 6.649783 0.000000 4.801250 7.506235 9.406660 8.156677 4.754976 5.118987 2.797765 2.126054 8.289879 6.926497 6.504522 8.281213 8.002328 5.155485 4.105062 4.167635 2.803329 1.103987 8.626140 6.287209 7.150116 6.776476 9.308920 7.081779 8.886096 9.488100 6.196322 8.310516 2.907803 0.000000 4.705858 8.346956 10.610849 8.733915 6.113920 6.071249 3.893612 2.101646 9.489540 8.214666 7.545615 9.231709 8.866175 5.772475 5.282965 4.533705 3.372451 1.102108 9.893128 7.645190 8.551947 7.796062 10.189001 8.032985 9.796584 10.803970 6.712873 8.805469 2.343992 1.802296 0.000000 4.787897 7.449786 9.591374 8.396439 4.787702 5.131754 2.825720 2.128466 8.633169 7.255219 6.500424 8.487302 8.416757 5.153092 4.129485 4.167084 2.814678 1.104382 9.171333 6.857705 7.442055 6.541841 9.422649 7.653572 9.415589 9.709803 6.182845 8.668974 2.888667 1.777507 1.802402 0.000000 0.7492712 0.2538861 0.2002630 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= 203 203 203 203 203 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 9316 NPrTT= 48006 LenC2= 8285 LenP2D= 27162. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.77D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 32 MxSgA2= 32. 1 Closed 1 0 1 -952.908083203375 -952.206276545500 0.701806657875 -952.871975967396 -0.665699421896 -953.158630361733 -0.286654394337 -953.252013537192 -0.093383175459 -953.260097009465 -0.008083472273 -953.264513219933 -0.004416210467 -953.264812396633 -0.000299176700 -953.264853767319 -0.000041370687 -953.264857431603 -0.000003664284 -953.264986982406 -0.000129550803 -953.264987101799 -0.000000119393 -953.264987158613 -0.000000056813 -953.264987230509 -0.000000071896 -953.264987250090 -0.000000019581 -953.264987250702 -0.000000000613 -953.264987250763 -0.000000000060 -953.264987250750 0.000000000013 -953.264987251 18 9.504826076866e+02 -5.072465461528e+03 1.750124800093e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 402653184 MDV= 166264567 LenX= 166264567 LenY= 166220862 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.70089496e-01 -1.82676013e+00 2.28599924e+00 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 9 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010748456 -0.050262231 0.006801776 -0.007581279 -0.006408409 -0.018556955 0.016961954 0.006555091 -0.027020476 -0.003853119 -0.008420523 -0.029024509 0.022408290 0.045780365 -0.005345994 -0.023609504 -0.020241081 -0.000731624 -0.002400553 0.014352200 -0.002002080 0.011914490 -0.015757531 0.001345064 0.004855077 -0.003451372 0.012987412 -0.005670417 -0.001713114 0.015833196 0.006450465 0.021013722 -0.007955128 0.008887177 -0.013434361 0.002308502 0.014713961 0.005210334 0.012561053 0.033644770 0.002976127 0.000261458 -0.017650780 -0.007381749 -0.000401174 -0.042001636 0.047802867 -0.001967170 -0.004000962 -0.037023275 0.004975723 -0.011707640 0.010262966 -0.000429855 0.000814827 -0.009726834 0.009818810 -0.005330066 -0.003143989 0.003421619 0.000419640 0.004215814 0.001358165 -0.008356898 0.006283522 -0.000787598 0.006351292 -0.000434236 -0.000499227 -0.008556768 0.008803009 0.011307527 0.010397413 0.004607289 0.010184449 0.002637177 0.014695441 0.006259521 0.009770292 -0.003052401 -0.004232986 -0.001449169 -0.017291159 0.000992709 0.005881998 -0.004051328 -0.000131419 0.000676040 0.007360959 0.002097662 -0.004190529 -0.004605665 0.000890361 0.000322913 0.006479552 -0.004318813 0.050262231 0.014455368 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -953.296153840101 -953.296210773513 -0.000056933412 -953.296210340405 0.000000433109 -953.296285304524 -0.000074964119 -953.296285426269 -0.000000121745 -953.296285576723 -0.000000150454 -953.296285699382 -0.000000122659 -953.296285729050 -0.000000029668 -953.296285729362 -0.000000000312 -953.296285729654 -0.000000000292 -953.296285729659 -0.000000000005 -953.296285729678 -0.000000000019 -953.296285730 12 9.490776257349e+02 -5.054647267365e+03 1.742343614119e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 402653184 MDV= 166264567 LenX= 166264567 LenY= 166220862 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= 21736 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -24.289634 -18.782493 -18.782182 -18.774093 -18.721710 -14.059415 -14.040086 -13.990163 -10.015793 -10.000690 -10.000452 -9.992057 -9.976796 -9.969234 -9.967989 -9.964101 -9.932178 -9.919518 -1.113922 -0.978859 -0.953945 -0.946825 -0.938383 -0.898984 -0.873293 -0.817634 -0.733279 -0.730638 -0.701559 -0.661323 -0.628213 -0.597843 -0.591946 -0.564741 -0.540913 -0.516769 -0.502499 -0.487480 -0.484636 -0.467764 -0.463048 -0.451611 -0.438292 -0.424678 -0.419471 -0.404634 -0.401559 -0.392188 -0.386986 -0.383188 -0.367718 -0.363570 -0.348091 -0.347123 -0.339837 -0.338796 -0.314289 -0.307739 -0.297287 -0.295704 -0.283294 -0.243577 -0.238123 -0.236009 -0.216676 -0.210868 -0.203042 -0.194940 -0.068427 -0.025666 0.010747 0.014734 0.030290 0.050452 0.055388 0.064911 0.076045 0.086275 0.092997 0.097616 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80.073121 80.071467 80.071728 105.851458 105.847895 105.843460 105.844201 135.434317 9.490776257349D+02 PT4738.100S 2017-06-19T16:52:28.000+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 32 F O O O O N N N C C C C C C C C C C H H H H H H H H H H H H H H -0.168869 -0.234861 -0.408571 -0.412159 -0.230610 -0.164897 -0.012584 -0.360309 -0.171273 -0.587701 -0.034919 -0.046089 -0.406745 -0.163911 0.008745 0.123421 0.089549 -0.618719 0.231533 0.235933 0.289612 0.300935 0.286960 0.195811 0.209262 0.345565 0.307956 0.348308 0.327447 0.255114 0.209129 0.256942 0.00000 -14.05941 -14.04009 -13.99016 -10.01579 -10.00069 -10.00045 -9.99206 -9.97680 -9.96923 -9.96799 -9.96410 -9.93218 -9.91952 -1.11392 -0.97886 -0.95395 -0.94682 -0.93838 -0.89898 -0.87329 -0.81763 -0.73328 -0.73064 -0.70156 -0.66132 -0.62821 -0.59784 -0.59195 -0.56474 -0.54091 -0.51677 -0.50250 -0.48748 -0.48464 -0.46776 -0.46305 -0.45161 -0.43829 -0.42468 -0.41947 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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 32 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 1 F 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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|32 H 1S|2S 1.13099 0.86133 1.02501 0.91850 1.39102 1.11823 1.40508 0.48833 0.36174 0.50478 1.13241 0.85930 0.94856 0.91918 1.09767 1.15679 1.15288 0.29041 0.33578 0.36630 1.13236 0.85943 0.94668 0.91840 1.19625 1.01444 1.22493 0.44394 0.23763 0.45733 1.13236 0.85948 0.94503 0.92365 1.32346 0.99090 1.11885 0.50848 0.22494 0.41704 1.13250 0.85921 0.97027 0.86310 1.27474 1.04288 1.06557 0.41092 0.25326 0.39640 1.15929 0.83092 0.83352 0.70734 0.97353 0.97192 1.11738 0.15482 0.06031 0.40926 1.15964 0.83042 0.87630 0.73105 1.02004 0.99615 0.94677 0.13348 0.02495 0.32287 1.15909 0.83123 0.81884 0.71587 0.95537 0.99286 1.17266 0.11405 0.16126 0.45233 1.17446 0.81408 0.74110 0.57882 0.81593 0.83033 0.89683 0.07605 0.03521 0.16360 1.17429 0.81417 0.72929 0.62647 0.86154 0.93521 0.87816 0.08473 0.30141 0.15018 1.17452 0.81401 0.75677 0.53767 0.74376 0.83881 0.92346 -0.00165 0.07330 0.14245 1.17447 0.81393 0.75112 0.54135 0.84281 0.88701 0.81571 0.12668 0.00160 0.08908 1.17440 0.81424 0.74237 0.62800 0.93834 0.80166 0.84907 0.20920 0.09159 0.13122 1.17434 0.81410 0.76199 0.50265 0.97038 0.85501 0.78398 0.04630 0.07032 0.20174 1.17448 0.81433 0.78933 0.21770 0.85119 0.85324 0.79686 0.20540 0.06701 0.18645 1.17430 0.81405 0.75663 0.35332 0.93824 0.67866 0.93136 -0.00445 0.03050 0.21457 1.17438 0.81417 0.77722 0.26725 0.87150 0.90076 0.79465 0.01577 0.05447 0.19582 1.17425 0.81443 0.73633 0.68606 0.83853 0.88778 0.95902 0.13549 0.13945 0.22714 0.51577 0.27278 0.50987 0.24995 0.50824 0.20264 0.51358 0.19982 0.51118 0.20363 0.51578 0.27347 0.51307 0.27056 0.48812 0.17106 0.49121 0.15512 0.48753 0.15837 0.49062 0.17873 0.50794 0.23594 0.51242 0.27982 0.50793 0.23538 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 F O O O O N N N C C C C C C C C C C H H H H H H H H H H H H H H -0.204999 -0.259264 -0.431390 -0.444203 -0.268855 -0.218283 -0.041661 -0.373563 -0.126403 -0.555449 -0.003111 -0.043760 -0.380084 -0.180811 0.044010 0.112820 0.133996 -0.598469 0.211447 0.240183 0.289114 0.286602 0.285192 0.210747 0.216367 0.340825 0.353670 0.354103 0.330651 0.256114 0.207763 0.256698 0.00000 5.12276978e-02 -1.51101070e+00 1.60818067e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1302 -3.8406 4.0876 5.6103 -87.1693 -107.3962 -104.8951 10.0015 12.5076 -5.7772 12.6509 -7.5760 -5.0749 10.0015 12.5076 -5.7772 -151.6661 -33.8511 1.1040 51.1571 -19.0906 44.6666 -1.2279 6.5358 15.4495 1.0154 -4329.3113 -1363.0205 -306.7221 32.5772 49.1736 -17.1595 -113.3291 -18.7322 -60.8737 -917.2499 -855.9468 -286.5662 -13.3755 48.1845 -32.1278 0 -953.2962857 3.506E-9 3.776E-5 9.4056544,-5.6325586,-3.7730958,7.4358395,9.2991101,-4.29524 C01 [X(C10H14F1N3O4)] 0.0512277 -1.5110107 1.6081807 @ 0.000019491 0.000051963 -0.000004291 0.000074065 0.000062838 0.000006763 -0.000057340 -0.000048297 -0.000051034 -0.000059047 0.000037698 -0.000041655 -0.000021964 0.000066343 0.000002906 0.000002817 -0.000038038 -0.000044353 0.000016596 0.000021900 -0.000032429 -0.000031011 0.000008147 -0.000005287 0.000031109 0.000026164 0.000067186 0.000057029 0.000035227 0.000033291 -0.000102597 -0.000028036 -0.000046201 -0.000040019 -0.000032156 -0.000100105 0.000080847 0.000002349 0.000086807 0.000042328 0.000053207 -0.000001068 -0.000034161 -0.000047257 0.000040249 -0.000086767 -0.000078669 -0.000017404 0.000057348 -0.000012391 0.000078537 0.000010600 -0.000024273 0.000005192 -0.000004923 0.000012830 0.000010057 -0.000024490 0.000005463 0.000001296 0.000002919 0.000000498 0.000014822 0.000007628 -0.000021654 0.000005790 0.000017243 -0.000047225 0.000008460 -0.000002433 -0.000009238 -0.000016006 -0.000001954 0.000028698 -0.000001544 0.000012142 -0.000009788 0.000043668 -0.000004422 -0.000018253 0.000002556 0.000045819 -0.000003733 -0.000002323 -0.000000333 0.000003415 -0.000034595 0.000013533 0.000010105 -0.000010604 -0.000001179 -0.000005469 0.000010831 -0.000018875 -0.000002367 -0.000009513 245.12310319999983 AuxInfo=1/0/N:18,10,14,13,16,9,12,11,17,15,1,8,7,6,4,3,5,2/CRV:3.3,5.3,9.3,10.3,13.2,17.1/rA:32FOOOO1NN2NCCCCCC3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;;s3;s9;s2s6s10;s2s9;s4s12;s6;s5s6s7;s1s14;s7s8s16;s8;s9;s10;s10;s11;s12;s13;s13;s3;s14;s4;s8;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000092924 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C10H14FN3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 245.12310319999983 0 1 AuxInfo=1/0/N:18,10,14,13,16,9,12,11,17,15,1,8,7,6,4,3,5,2/CRV:3.3,5.3,9.3,10.3,13.2,17.1/rA:32FOOOO1NN2NCCCCCC3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;;s3;s9;s2s6s10;s2s9;s4s12;s6;s5s6s7;s1s14;s7s8s16;s8;s9;s10;s10;s11;s12;s13;s13;s3;s14;s4;s8;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28701.inp" -scrdir="/scratch/" chk=000092924-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000092924 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 19 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 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 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 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000383 0.000090 0.168273 0.030569 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.307650e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1409.9297790822 208 488 208 68 68 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 32 32 32 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 0 245.12310319999983 AuxInfo=1/0/N:18,10,14,13,16,9,12,11,17,15,1,8,7,6,4,3,5,2/CRV:3.3,5.3,9.3,10.3,13.2,17.1/rA:32FOOOO1NN2NCCCCCC3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;;s3;s9;s2s6s10;s2s9;s4s12;s6;s5s6s7;s1s14;s7s8s16;s8;s9;s10;s10;s11;s12;s13;s13;s3;s14;s4;s8;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.958401 0.000000 7.746388 3.025414 0.000000 4.426380 2.820716 4.807727 0.000000 5.493664 4.145094 5.198814 6.188659 0.000000 3.677240 2.411344 4.626432 4.003882 2.334439 0.000000 3.706005 4.833030 6.808399 6.031170 2.359029 2.429356 0.000000 2.805075 6.308235 8.710256 6.663021 4.710178 4.126836 2.352138 0.000000 6.577745 2.393232 1.468322 3.802507 4.524152 3.647885 5.812210 7.573514 0.000000 5.904073 2.423306 2.518639 4.308242 2.998112 2.543765 4.440317 6.402362 1.549236 0.000000 4.950329 1.455104 3.188997 3.874302 2.716287 1.505504 3.777118 5.629054 2.452587 1.554037 0.000000 5.694031 1.486100 2.406096 2.420173 4.982068 3.390572 5.763369 7.191349 1.540696 2.423614 2.401554 0.000000 5.072124 2.508165 3.737008 1.467848 5.541588 3.685237 5.803138 6.833724 2.552322 3.208271 3.274324 1.536728 0.000000 2.428756 2.715851 5.414275 3.319749 3.606168 1.381949 2.830569 3.683856 4.329134 3.574451 2.521976 3.615902 3.470478 0.000000 4.227863 3.744703 5.475245 5.404335 1.268154 1.456692 1.389557 3.634734 4.577196 3.158488 2.511524 4.672353 4.977772 2.486550 0.000000 1.418908 4.085622 6.739092 4.289727 4.075141 2.364387 2.432155 2.433475 5.599375 4.715676 3.763612 4.941871 4.581457 1.372779 2.810346 0.000000 2.464582 4.978565 7.348102 5.598624 3.570624 2.756283 1.351255 1.370812 6.241270 5.070639 4.258425 5.885980 5.658327 2.444010 2.386707 1.444687 0.000000 4.270990 7.405920 9.582031 8.012902 5.012198 5.076770 2.817097 1.467830 8.495883 7.179604 6.525907 8.308854 8.045611 4.927219 4.205405 3.801095 2.483725 0.000000 7.033282 3.349954 2.124483 4.082967 5.162007 4.367504 6.357530 8.025840 1.110474 2.212462 3.387670 2.214544 2.655313 4.952716 5.211981 6.126282 6.751155 8.930093 0.000000 5.543501 3.070256 3.427693 4.339154 2.990237 2.547510 4.067647 5.896774 2.197754 1.103767 2.192914 2.936272 3.191888 3.440571 2.983948 4.381367 4.643194 6.644754 2.407831 0.000000 6.740390 3.264076 2.674984 5.391325 2.795583 3.182361 4.719220 6.885129 2.228158 1.100903 2.202702 3.366716 4.280032 4.404572 3.388176 5.458212 5.582671 7.478463 2.799480 1.775670 0.000000 5.569883 2.089188 3.424415 4.792580 2.584309 2.106288 3.994157 5.986571 3.127310 2.222008 1.101904 3.207776 4.287567 3.214061 2.693249 4.339279 4.648394 6.749809 4.147386 3.017726 2.384064 0.000000 6.437585 2.074399 2.456948 2.711128 5.908979 4.330086 6.744819 8.123318 2.199974 3.349967 3.245471 1.101176 2.181982 4.469237 5.640563 5.802031 6.827473 9.279962 2.794151 3.981053 4.153515 3.838999 0.000000 4.593998 2.847306 4.137948 2.131777 4.946848 3.212296 5.052033 6.067490 2.735921 2.913725 3.131831 2.193685 1.111904 3.045116 4.333511 4.000657 4.929621 7.214314 2.719329 2.538985 3.984501 4.227630 3.106568 0.000000 6.022262 3.444216 3.912288 2.137799 6.423115 4.726590 6.790258 7.802470 2.857927 3.838900 4.205821 2.158714 1.110898 4.557186 5.952401 5.611155 6.663803 8.995275 2.578573 3.783585 4.829637 5.189461 2.469110 1.805185 0.000000 8.317787 3.749392 0.990283 5.677260 5.096440 4.975829 6.952545 9.000958 2.023893 2.656980 3.566011 3.268581 4.521031 5.938642 5.589858 7.208794 7.648887 9.746031 2.477234 3.533662 2.409861 3.650603 3.439180 4.753153 4.679340 0.000000 2.731863 2.281859 5.143082 2.345966 4.460797 2.127088 3.925807 4.611337 4.102683 3.747592 2.701380 3.048960 2.805490 1.096584 3.461429 2.183926 3.466877 5.931881 4.725232 3.752398 4.704948 3.471236 3.748277 2.691441 3.892401 5.819464 0.000000 4.425303 3.771614 5.640863 0.989871 6.838691 4.649587 6.443674 6.794449 4.554711 5.040726 4.710319 3.290719 2.027266 3.807710 5.975929 4.536879 5.865534 8.173274 4.652951 4.898295 6.139347 5.676198 3.579843 2.446783 2.380744 6.487715 2.906744 0.000000 2.393692 6.653202 9.217195 6.633268 5.589265 4.676371 3.260079 1.019955 8.041420 7.000390 6.170681 7.494332 6.990746 3.948431 4.437564 2.582766 2.054249 2.168395 8.469410 6.489463 7.590632 6.599902 8.374271 6.276474 7.936714 9.593465 4.711447 6.649782 0.000000 4.801249 7.506235 9.406660 8.156677 4.754976 5.118987 2.797765 2.126053 8.289879 6.926498 6.504523 8.281213 8.002329 5.155485 4.105062 4.167634 2.803329 1.103987 8.626141 6.287209 7.150116 6.776476 9.308920 7.081780 8.886096 9.488100 6.196322 8.310516 2.907802 0.000000 4.705858 8.346956 10.610849 8.733915 6.113920 6.071249 3.893612 2.101646 9.489540 8.214666 7.545616 9.231709 8.866176 5.772475 5.282965 4.533705 3.372451 1.102108 9.893129 7.645191 8.551947 7.796062 10.189001 8.032986 9.796585 10.803970 6.712873 8.805469 2.343992 1.802296 0.000000 4.787896 7.449786 9.591374 8.396439 4.787702 5.131753 2.825720 2.128465 8.633169 7.255219 6.500425 8.487302 8.416757 5.153092 4.129486 4.167083 2.814678 1.104382 9.171333 6.857705 7.442055 6.541841 9.422648 7.653571 9.415589 9.709803 6.182845 8.668974 2.888667 1.777507 1.802402 0.000000 C10H14FN3O4 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 0 245.12310319999983 AuxInfo=1/0/N:18,10,14,13,16,9,12,11,17,15,1,8,7,6,4,3,5,2/CRV:3.3,5.3,9.3,10.3,13.2,17.1/rA:32FOOOO1NN2NCCCCCC3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;;s3;s9;s2s6s10;s2s9;s4s12;s6;s5s6s7;s1s14;s7s8s16;s8;s9;s10;s10;s11;s12;s13;s13;s3;s14;s4;s8;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7492713 0.2538861 0.2002631 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= 9316 NPrTT= 48006 LenC2= 8285 LenP2D= 27162. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.77D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 202 202 202 203 203 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -952.965071003848 -952.217759338789 0.747311665059 -952.877013789704 -0.659254450915 -953.174603911321 -0.297590121617 -953.259804197304 -0.085200285983 -953.288932452271 -0.029128254968 -953.295378724148 -0.006446271876 -953.296136769311 -0.000758045163 -953.296218874852 -0.000082105541 -953.296224659697 -0.000005784846 -953.296205644149 0.000019015549 -953.296205628582 0.000000015567 -953.296205963642 -0.000000335061 -953.296206168048 -0.000000204405 -953.296206195271 -0.000000027223 -953.296206197869 -0.000000002599 -953.296206198052 -0.000000000182 -953.296206198053 -0.000000000001 -953.296206198082 -0.000000000030 -953.296206198 19 9.490780148760e+02 -5.054647981706e+03 1.742343981550e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953522. IVT= 151246 IEndB= 151246 NGot= 402653184 MDV= 166264223 LenX= 166264223 LenY= 166220518 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= 21736 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240811838. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 9.62D-15 1.01D-09 XBig12= 3.57D+02 1.10D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 9.62D-15 1.01D-09 XBig12= 1.22D+02 2.44D+00. 96 vectors produced by pass 2 Test12= 9.62D-15 1.01D-09 XBig12= 7.37D-01 6.98D-02. 96 vectors produced by pass 3 Test12= 9.62D-15 1.01D-09 XBig12= 4.35D-04 2.25D-03. 79 vectors produced by pass 4 Test12= 9.62D-15 1.01D-09 XBig12= 9.65D-08 3.67D-05. 10 vectors produced by pass 5 Test12= 9.62D-15 1.01D-09 XBig12= 8.17D-12 2.46D-07. 2 vectors produced by pass 6 Test12= 9.62D-15 1.01D-09 XBig12= 9.99D-16 2.38D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 475 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 200.912 12.320 149.156 6.531 -0.277 88.567 329.960 49.155 303.593 23.825 -5.543 151.041 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2008.600S 2017-06-19T17:01:22.000+02:00 -24.28964 -18.78249 -18.78218 -18.77409 -18.72170 -14.05940 -14.04009 -13.99016 -10.01579 -10.00069 -10.00045 -9.99205 -9.97679 -9.96923 -9.96797 -9.96408 -9.93218 -9.91952 -1.11392 -0.97885 -0.95394 -0.94682 -0.93838 -0.89898 -0.87329 -0.81763 -0.73328 -0.73063 -0.70156 -0.66132 -0.62821 -0.59784 -0.59195 -0.56474 -0.54091 -0.51677 -0.50250 -0.48747 -0.48464 -0.46776 -0.46304 -0.45161 -0.43829 -0.42468 -0.41947 -0.40463 -0.40156 -0.39219 -0.38698 -0.38319 -0.36772 -0.36357 -0.34809 -0.34712 -0.33984 -0.33880 -0.31429 -0.30774 -0.29728 -0.29570 -0.28329 -0.24358 -0.23812 -0.23600 -0.21667 -0.21087 -0.20304 -0.19494 -0.06843 -0.02566 0.01075 0.01475 0.03029 0.05047 0.05539 0.06491 0.07604 0.08629 0.09300 0.09762 0.10267 0.10935 0.11631 0.12001 0.12636 0.13092 0.14218 0.14537 0.16163 0.17434 0.17813 0.18379 0.19670 0.20160 0.20818 0.21299 0.22574 0.22926 0.23829 0.24458 0.25553 0.25799 0.26153 0.27771 0.28237 0.29467 0.30029 0.30943 0.31419 0.31547 0.32847 0.33768 0.34334 0.34806 0.35949 0.37195 0.38340 0.39177 0.39437 0.40150 0.41120 0.41823 0.43184 0.43589 0.44840 0.45272 0.46730 0.47953 0.49048 0.50994 0.51720 0.52810 0.55375 0.55691 0.56862 0.59257 0.62434 0.63909 0.64124 0.66439 0.68097 0.70587 0.72255 0.74422 0.77463 0.78216 0.78578 0.80369 0.81868 0.83177 0.84914 0.85002 0.86511 0.87330 0.88635 0.90086 0.91525 0.92710 0.95754 0.96238 0.97219 0.98547 0.99790 1.01481 1.02294 1.04331 1.04771 1.05752 1.06216 1.09717 1.10266 1.11281 1.12239 1.13076 1.16291 1.17844 1.19659 1.21348 1.23496 1.27529 1.33113 1.38067 1.44088 1.51056 1.53982 1.66009 1.70122 1.74418 1.79323 1.92907 22.29719 22.41260 22.43594 22.50664 22.53740 22.55344 22.56668 22.60406 22.63836 22.67820 31.47996 31.48903 31.55757 41.46176 41.51555 41.54758 41.58094 52.97510 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 F O O O O N N N C C C C C C C C C C H H H H H H H H H H H H H H -0.205016 -0.259440 -0.431384 -0.444262 -0.268895 -0.218362 -0.041670 -0.373526 -0.126523 -0.555728 -0.002730 -0.043350 -0.380126 -0.180694 0.044030 0.112755 0.134032 -0.598454 0.211501 0.240238 0.289157 0.286529 0.285071 0.210714 0.216342 0.340819 0.353658 0.354113 0.330640 0.256106 0.207766 0.256689 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 F O O O O N N N C C C C C C C C C C -0.205016 -0.259440 -0.090565 -0.090150 -0.268895 -0.218362 -0.041670 -0.042886 0.084977 -0.026333 0.283799 0.241721 0.046930 0.172964 0.044030 0.112755 0.134032 0.122108 0.00000 2.91925779e-02 1.34160937e+00 1.75243310e+00 2.00912017e+02 1.23196616e+01 1.49156050e+02 6.53102942e+00 -2.76835209e-01 8.85666448e+01 -31.8303 -12.5188 -4.6728 -0.0010 -0.0007 -0.0006 11.6966 31.7695 44.3604 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -31.8279 31.4771 44.3295 57.6523 97.0457 116.4300 124.8877 143.7350 159.6180 177.8679 200.8774 220.3336 250.0388 269.2979 281.3878 289.8428 307.9797 322.9594 341.7843 391.0209 433.6913 452.7731 458.9902 488.4211 503.5332 519.1115 546.8642 623.7496 659.6185 701.7406 704.1048 732.5198 738.1098 755.3194 804.6036 839.0828 859.8519 924.0010 941.5560 949.8241 970.0173 985.4655 1011.4083 1031.6931 1045.2219 1060.6470 1065.5588 1076.6087 1083.4052 1124.0472 1156.0581 1162.1746 1175.2177 1198.3129 1216.2699 1226.2576 1246.7049 1253.9026 1274.1784 1287.1469 1288.8340 1311.6366 1335.2626 1360.2554 1378.9004 1411.3037 1414.4180 1432.0808 1452.6989 1456.7402 1467.3887 1489.5278 1504.4668 1546.0017 1605.4339 1647.5511 2934.7726 2968.9286 2992.0900 2994.4587 3039.7474 3065.5120 3076.1082 3093.9140 3109.5070 3113.5430 3131.1846 3569.3595 3575.1939 3581.7118 1.0220 4.2741 7.1955 5.6607 4.3601 6.1399 5.0166 4.5171 3.7244 4.3659 3.5815 5.6774 5.2637 1.3058 2.6015 1.4088 5.1027 6.8065 5.3236 7.4573 4.2920 7.0654 3.4143 5.5725 3.0329 1.1348 4.8484 5.5444 4.9468 10.4088 5.7146 6.2114 10.0141 4.6363 3.5508 3.5983 3.2549 3.0317 2.2432 1.5760 4.1826 1.9912 6.0810 2.9774 3.1244 2.9084 2.3413 4.6449 2.6014 1.2873 1.2629 2.2815 1.3270 1.1914 3.1644 1.2493 1.4292 1.4696 1.5994 1.4237 1.5496 1.5420 1.2379 1.4829 1.5337 1.4971 1.9733 1.3072 1.0397 1.0890 1.0785 1.0928 3.3718 3.8370 8.6250 7.9396 1.0564 1.0854 1.1038 1.0341 1.0645 1.0880 1.1010 1.0884 1.1016 1.1019 1.0964 1.0663 1.0667 1.0780 0.0006 0.0025 0.0083 0.0111 0.0242 0.0490 0.0461 0.0550 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