Gaussian 09 GINC-KIMIK2029 CBGUSER 000073387 EM64L-G09RevD.01 7-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 304.1669999999998 0 1 AuxInfo=1/0/N:23,15,14,21,17,13,9,22,10,16,19,12,11,18,20,8,7,4,5,2,6,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:35OOOOOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;s1;s8;;s1s10;s2s8;s10s12;s9;s9;s4s10;s11;s3s14;s5s15;s6s18s19;s16;s7s17s21;s3;s13;s14;s15;s17;s21;s2;s4;s5;s6;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3977.inp" -scrdir="/scratch/" chk=000073387.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 000073387 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 16 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 10 11 12 13 14 14 15 15 16 17 17 18 19 21 21 23 23 23 8 11 12 29 18 23 16 30 19 31 20 32 22 9 12 14 15 11 13 16 17 13 24 18 25 19 26 21 22 27 20 20 22 28 33 34 35 1.3869 1.394 1.3771 0.9709 1.3624 1.4262 1.3797 0.9708 1.3625 0.9726 1.3635 0.9727 1.2265 1.4639 1.3428 1.3964 1.3961 1.4689 1.3486 1.4616 1.3398 1.4452 1.0845 1.3947 1.0881 1.3949 1.0881 1.3416 1.4858 1.0843 1.3948 1.3949 1.4864 1.0842 1.0933 1.0946 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 12 18 16 19 20 1 1 9 8 8 14 11 11 13 1 1 10 2 2 8 10 10 12 9 9 18 9 9 19 4 4 10 11 11 22 3 3 14 5 5 15 6 6 18 16 16 22 7 7 17 3 3 3 33 33 34 1 2 3 4 5 6 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 22 22 22 23 23 23 23 23 23 11 29 23 30 31 32 9 12 12 14 15 15 13 16 16 10 17 17 8 13 13 12 24 24 18 25 25 19 26 26 10 21 21 22 27 27 14 20 20 15 20 20 18 19 19 22 28 28 17 21 21 33 34 35 34 35 35 119.552 109.7927 117.0222 109.1563 109.0504 108.6133 114.2782 122.4253 123.2965 120.0921 120.1016 119.8063 118.8096 118.912 122.2784 119.0919 119.8961 121.012 123.0904 117.5312 119.3784 120.7427 123.6061 115.6428 120.0957 120.3718 119.5324 120.0936 119.9982 119.9082 116.7851 122.1706 121.0443 120.5416 121.808 117.6503 119.4244 120.5685 120.007 119.4189 120.5743 120.0067 120.0109 119.9984 119.9907 120.5827 121.6946 117.7227 121.0368 121.0558 117.9073 108.2567 110.8397 110.3801 108.6449 108.6418 110.0132 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 8 8 29 29 23 23 18 18 18 30 30 31 31 32 32 1 1 12 12 1 1 9 9 8 8 15 15 8 8 14 14 13 13 16 16 11 11 16 16 11 11 13 13 1 1 10 10 2 2 8 8 9 9 25 25 9 9 26 26 4 4 10 10 11 11 27 27 3 3 14 14 5 5 15 15 16 16 28 28 1 1 1 1 2 2 3 3 3 3 3 4 4 5 5 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 8 8 11 11 12 12 18 18 23 23 23 16 16 19 19 20 20 9 9 9 9 12 12 12 12 14 14 14 14 15 15 15 15 11 11 11 11 13 13 13 13 16 16 16 16 17 17 17 17 13 13 13 13 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 22 22 22 22 9 12 10 17 8 13 14 20 33 34 35 10 21 15 20 18 19 14 15 14 15 2 13 2 13 18 25 18 25 19 26 19 26 1 17 1 17 12 24 12 24 4 21 4 21 22 27 22 27 10 24 10 24 3 20 3 20 5 20 5 20 22 28 22 28 7 21 7 21 6 19 6 19 6 18 6 18 7 17 7 17 179.9792 -0.0131 0.0353 -179.9779 0.0196 -179.9534 89.9861 -90.0123 177.7648 58.701 -63.4438 38.6007 -141.3938 -0.0197 179.9909 -2.737 177.2909 90.0006 -89.9883 -90.0071 90.0039 -179.9868 -0.0142 0.0216 179.9941 -179.9856 -0.0585 0.0034 179.9305 179.9864 0.0205 -0.0026 -179.9685 -0.0305 179.9828 179.9717 -0.0149 0.0037 -178.8976 -179.9986 1.1 -179.9708 0.0239 0.0315 -179.9738 -179.9768 0.0003 0.0098 179.9868 179.9928 -1.0222 0.0187 179.0037 -179.9969 0.0015 0.0754 -179.9262 -179.9927 -0.0032 -0.0268 179.9627 179.9674 0.0002 -0.027 -179.9942 179.9114 -0.0121 -0.0665 -179.9901 0.019 179.9911 -179.9794 -0.0073 -0.0303 179.9975 179.9803 0.0082 -179.9026 0.0209 0.0659 179.9894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 185 210 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 35 35 35 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= 13203 NPrTT= 69154 LenC2= 10883 LenP2D= 34789. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 3.28D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00214 0.00634 0.00792 0.01102 0.01426 0.01508 0.01586 0.01716 0.01806 0.01893 0.01926 0.02006 0.02032 0.02040 0.02072 0.02148 0.02159 0.02165 0.02168 0.02172 0.02184 0.02195 0.02234 0.02285 0.02330 0.02373 0.02418 0.03112 0.04050 0.05080 0.10213 0.10691 0.14424 0.15755 0.15900 0.15934 0.15998 0.16002 0.16017 0.16141 0.16290 0.16350 0.16433 0.18923 0.21473 0.23414 0.23544 0.23589 0.23702 0.24132 0.24680 0.24776 0.24842 0.24963 0.24989 0.25039 0.25093 0.25257 0.25308 0.25709 0.30539 0.32255 0.32930 0.33285 0.34296 0.34354 0.34525 0.34685 0.35078 0.35222 0.35452 0.35488 0.35660 0.35899 0.36976 0.37437 0.40505 0.42837 0.43417 0.45024 0.45681 0.46055 0.47039 0.47224 0.47961 0.48823 0.49767 0.51071 0.52633 0.52771 0.53002 0.53193 0.53270 0.53686 0.53882 0.54924 0.58011 0.59966 0.88611 RFO step: Lambda=-1.21255647D-08. 1 2 0.00049237 0.00000046 0.00000045 0.00000011 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 2.65168 2.68455 2.65872 1.87813 2.65853 2.76973 2.65741 1.86966 2.63691 1.87047 2.61983 1.88174 2.42898 2.76748 2.64012 2.70249 2.68224 2.76313 2.63601 2.75837 2.59606 2.69978 2.06985 2.65702 2.06702 2.66582 2.07017 2.60347 2.77573 2.06466 2.69059 2.67992 2.79046 2.06714 2.07710 2.09116 2.09032 2.13056 1.92474 2.06171 1.95383 1.93376 1.88907 1.98352 2.07928 2.21936 2.10528 2.09020 2.08757 2.07839 2.02708 2.17695 2.05971 2.06286 2.16062 2.15481 2.02281 2.10531 2.10817 2.14254 2.03171 2.07278 2.10324 2.09934 2.11140 2.07427 2.09752 2.10056 2.06739 2.11456 2.09245 2.12269 2.06804 2.20156 1.95375 2.12778 2.15496 2.03637 2.09186 2.10698 2.10141 2.07464 2.13258 2.09890 2.05163 2.13008 2.11559 2.03737 1.83923 1.93506 1.93467 1.91630 1.91691 1.92018 -3.13961 0.04742 0.03789 -3.10101 -0.29703 2.81999 -0.02163 3.10557 3.13735 1.06500 -1.07295 0.37636 -2.80432 0.02103 -3.12196 -0.00785 3.11459 2.62491 -0.49877 -0.56650 2.59301 3.03409 -0.08182 -0.05527 3.11201 -3.14029 -0.13242 -0.01659 2.99129 -3.13891 0.00231 0.02041 -3.12155 -0.08966 3.04908 3.09209 -0.05236 0.05771 -3.04041 -3.12775 0.05732 -3.12321 0.05854 0.06109 -3.04035 -3.13579 0.00364 0.00867 -3.13508 -3.08879 0.01198 0.02898 3.12975 3.12122 -0.00465 0.11303 -3.01283 3.13747 -0.00269 -0.00375 3.13927 -3.12507 0.03041 -0.02289 3.13259 -3.12999 0.02927 0.01370 -3.11023 0.01700 -3.10573 -3.13829 0.02217 0.00187 3.12466 -3.14106 -0.01827 3.13677 -0.02233 -0.01835 3.10574 -0.00001 -0.00003 -0.00001 0.00000 0.00002 0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 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 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00003 -0.00001 0.00002 0.00002 0.00005 0.00008 0.00003 0.00001 0.00000 -0.00002 0.00001 0.00003 -0.00002 0.00005 0.00002 0.00002 -0.00003 0.00002 -0.00002 0.00003 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00003 0.00000 0.00000 0.00002 0.00003 0.00000 0.00001 -0.00001 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-0.00003 -0.00001 -0.00011 0.00002 0.00005 0.00002 -0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00003 -0.00004 0.00002 0.00004 -0.00005 -0.00003 0.00003 0.00000 -0.00002 -0.00006 0.00008 0.00000 -0.00004 0.00003 0.00001 -0.00001 0.00000 -0.00007 0.00005 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00002 -0.00005 0.00005 -0.00001 0.00000 -0.00003 0.00003 0.00001 -0.00004 0.00000 0.00001 0.00000 0.00002 0.00000 0.00003 0.00012 0.00022 0.00020 0.00010 -0.00048 -0.00050 0.00100 0.00101 0.00101 0.00275 0.00245 -0.00040 -0.00033 -0.00053 -0.00050 0.00008 0.00002 0.00005 -0.00001 -0.00014 -0.00004 -0.00011 -0.00001 -0.00012 -0.00020 -0.00006 -0.00014 0.00012 0.00011 0.00006 0.00005 -0.00026 -0.00037 -0.00018 -0.00029 0.00026 0.00039 0.00016 0.00030 0.00005 0.00035 0.00014 0.00044 -0.00007 -0.00001 0.00004 0.00010 -0.00001 -0.00014 -0.00011 -0.00023 -0.00006 -0.00003 0.00002 0.00005 0.00012 0.00005 0.00012 0.00005 0.00012 0.00024 -0.00018 -0.00005 0.00006 0.00015 0.00000 0.00009 0.00019 0.00016 0.00016 0.00013 -0.00024 -0.00021 -0.00017 -0.00014 0.00000 -0.00008 -0.00012 -0.00020 2.65170 2.68447 2.65869 1.87815 2.65857 2.76980 2.65748 1.86967 2.63689 1.87047 2.61980 1.88176 2.42899 2.76742 2.64016 2.70252 2.68225 2.76311 2.63603 2.75837 2.59608 2.69976 2.06984 2.65699 2.06703 2.66580 2.07017 2.60344 2.77570 2.06467 2.69059 2.67994 2.79049 2.06714 2.07709 2.09115 2.09031 2.13055 1.92471 2.06170 1.95372 1.93378 1.88912 1.98354 2.07927 2.21934 2.10528 2.09022 2.08755 2.07839 2.02711 2.17691 2.05972 2.06290 2.16056 2.15477 2.02284 2.10531 2.10815 2.14248 2.03179 2.07278 2.10320 2.09937 2.11141 2.07426 2.09751 2.10049 2.06744 2.11457 2.09247 2.12269 2.06803 2.20155 1.95374 2.12780 2.15496 2.03637 2.09186 2.10696 2.10144 2.07462 2.13254 2.09895 2.05162 2.13009 2.11556 2.03740 1.83924 1.93502 1.93467 1.91630 1.91691 1.92021 -3.13961 0.04745 0.03801 -3.10078 -0.29684 2.82009 -0.02211 3.10506 3.13835 1.06600 -1.07194 0.37911 -2.80187 0.02063 -3.12228 -0.00838 3.11409 2.62499 -0.49875 -0.56644 2.59300 3.03395 -0.08186 -0.05538 3.11200 -3.14042 -0.13261 -0.01665 2.99115 -3.13880 0.00242 0.02047 -3.12150 -0.08992 3.04870 3.09192 -0.05265 0.05796 -3.04002 -3.12759 0.05761 -3.12316 0.05889 0.06123 -3.03990 -3.13586 0.00364 0.00871 -3.13498 -3.08881 0.01184 0.02887 3.12952 3.12116 -0.00468 0.11305 -3.01278 3.13759 -0.00265 -0.00363 3.13932 -3.12495 0.03066 -0.02307 3.13254 -3.12992 0.02941 0.01370 -3.11014 0.01719 -3.10557 -3.13812 0.02230 0.00163 3.12445 -3.14123 -0.01841 3.13677 -0.02241 -0.01847 3.10554 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000005 0.004231 0.000492 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.729722e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 10 11 12 13 14 14 15 15 16 17 17 18 19 21 21 23 23 23 8 11 12 29 18 23 16 30 19 31 20 32 22 9 12 14 15 11 13 16 17 13 24 18 25 19 26 21 22 27 20 20 22 28 33 34 35 1.4032 1.4206 1.4069 0.9939 1.4068 1.4657 1.4062 0.9894 1.3954 0.9898 1.3864 0.9958 1.2854 1.4645 1.3971 1.4301 1.4194 1.4622 1.3949 1.4597 1.3738 1.4287 1.0953 1.406 1.0938 1.4107 1.0955 1.3777 1.4689 1.0926 1.4238 1.4182 1.4766 1.0939 1.0992 1.1066 1.1061 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 12 18 16 19 20 1 1 9 8 8 14 11 11 13 1 1 10 2 2 8 10 10 12 9 9 18 9 9 19 4 4 10 11 11 22 3 3 14 5 5 15 6 6 18 16 16 22 7 7 17 3 3 3 33 33 34 1 2 3 4 5 6 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 22 22 22 23 23 23 23 23 23 11 29 23 30 31 32 9 12 12 14 15 15 13 16 16 10 17 17 8 13 13 12 24 24 18 25 25 19 26 26 10 21 21 22 27 27 14 20 20 15 20 20 18 19 19 22 28 28 17 21 21 33 34 35 34 35 35 122.0718 110.2797 118.1274 111.9464 110.7962 108.236 113.6471 119.1338 127.1597 120.6237 119.7594 119.6091 119.0828 116.1433 124.7298 118.0125 118.1931 123.7941 123.4614 115.8983 120.6252 120.7895 122.7586 116.4082 118.7615 120.5068 120.2833 120.9744 118.8467 120.1788 120.3531 118.4527 121.1553 119.8887 121.6214 118.4897 126.1402 111.9417 121.9129 123.4699 116.6755 119.8546 120.7209 120.4019 118.8683 122.188 120.2578 117.5496 122.0449 121.2144 116.7328 105.3801 110.871 110.8484 109.7957 109.831 110.0185 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 8 8 29 29 23 23 18 18 18 30 30 31 31 32 32 1 1 12 12 1 1 9 9 8 8 15 15 8 8 14 14 13 13 16 16 11 11 16 16 11 11 13 13 1 1 10 10 2 2 8 8 9 9 25 25 9 9 26 26 4 4 10 10 11 11 27 27 3 3 14 14 5 5 15 15 16 16 28 1 1 1 1 2 2 3 3 3 3 3 4 4 5 5 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 8 8 11 11 12 12 18 18 23 23 23 16 16 19 19 20 20 9 9 9 9 12 12 12 12 14 14 14 14 15 15 15 15 11 11 11 11 13 13 13 13 16 16 16 16 17 17 17 17 13 13 13 13 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 22 22 22 9 12 10 17 8 13 14 20 33 34 35 10 21 15 20 18 19 14 15 14 15 2 13 2 13 18 25 18 25 19 26 19 26 1 17 1 17 12 24 12 24 4 21 4 21 22 27 22 27 10 24 10 24 3 20 3 20 5 20 5 20 22 28 22 28 7 21 7 21 6 19 6 19 6 18 6 18 7 17 7 -179.8865 2.7171 2.1709 -177.6746 -17.0188 161.5734 -1.2395 177.9358 179.7569 61.0198 -61.4758 21.5637 -160.6758 1.2047 -178.8749 -0.4497 178.4528 150.396 -28.5776 -32.4578 148.5686 173.8403 -4.6881 -3.1668 178.3049 -179.9255 -7.5868 -0.9503 171.3883 -179.8464 0.1324 1.1695 -178.8517 -5.137 174.6991 177.1639 -3.0 3.3063 -174.2027 -179.207 3.284 -178.9468 3.3541 3.5 -174.1991 -179.6674 0.2088 0.4968 -179.6271 -176.9749 0.6863 1.6604 179.3216 178.8326 -0.2663 6.4764 -172.6225 179.7637 -0.1544 -0.2149 179.8671 -179.0532 1.7424 -1.3115 179.4841 -179.335 1.6768 0.785 -178.2032 0.9739 -177.9452 -179.8106 1.2703 0.107 179.0297 -179.9695 -1.0468 179.7236 -1.2793 -1.0515 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 304.1669999999998 AuxInfo=1/0/N:23,15,14,21,17,13,9,22,10,16,19,12,11,18,20,8,7,4,5,2,6,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:35OOOOOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;s1;s8;;s1s10;s2s8;s10s12;s9;s9;s4s10;s11;s3s14;s5s15;s6s18s19;s16;s7s17s21;s3;s13;s14;s15;s17;s21;s2;s4;s5;s6;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.668623 0.000000 5.509665 5.558743 0.000000 4.888207 5.033010 9.550336 0.000000 5.509575 5.559190 4.789255 9.551136 0.000000 6.317778 6.276096 2.769699 10.632233 2.769621 0.000000 4.730045 7.609920 9.858114 4.744945 9.858220 10.849983 0.000000 1.386884 2.391378 4.859172 5.050184 4.859207 5.619858 5.949348 0.000000 2.394987 2.899118 3.657316 6.497932 3.657198 4.155969 7.124391 1.463889 0.000000 2.468232 3.653022 7.415235 2.420134 7.415329 8.409292 4.078211 2.793318 4.255213 0.000000 1.394030 4.171943 6.778409 3.760441 6.778097 7.704985 3.563125 2.402891 3.694663 1.468890 0.000000 2.392419 1.377112 5.625760 4.250145 5.625858 6.455422 6.263976 1.342793 2.470686 2.428949 2.795567 0.000000 2.796812 2.413463 6.916121 2.804986 6.916375 7.865766 5.426329 2.407408 3.783923 1.348597 2.426022 1.445175 0.000000 3.245631 3.558650 2.380839 7.293242 4.152029 3.660811 7.815247 2.478429 1.396363 5.099997 4.515915 3.337135 4.622639 0.000000 3.245430 3.558804 4.152041 7.293589 2.381017 3.660907 7.815216 2.478287 1.396060 5.099895 4.515542 3.337017 4.622638 2.415945 0.000000 3.791978 4.874889 8.808251 1.379664 8.808477 9.867457 3.565745 4.254424 5.715251 1.461560 2.523821 3.789996 2.461725 6.527182 6.527170 0.000000 2.366446 5.511659 7.618487 4.245237 7.617842 8.544723 2.364604 3.625844 4.760005 2.445494 1.339759 4.135099 3.649562 5.493935 5.493378 2.868770 0.000000 4.483948 4.600520 1.362410 8.663757 3.664259 2.388965 9.036154 3.758244 2.418307 6.462757 5.816971 4.601650 5.952245 1.394712 2.789677 7.900616 6.721851 0.000000 4.483925 4.600728 3.664134 8.664208 1.362498 2.388829 9.036278 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227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13230 0.85932 0.95051 0.89160 1.02925 1.17433 1.24611 0.17029 0.33369 0.43686 1.13224 0.85948 0.94674 0.88484 1.02833 1.13919 1.31384 0.20242 0.37178 0.51123 1.13216 0.85959 0.93004 0.89445 1.24603 1.10450 1.13780 0.37288 0.29680 0.31579 1.13225 0.85949 0.94744 0.88824 1.22748 0.98835 1.26236 0.42495 0.20433 0.47893 1.13224 0.85947 0.94923 0.88412 1.18984 1.29494 0.99589 0.38281 0.49723 0.20413 1.13225 0.85946 0.94932 0.88503 1.03684 1.29742 1.14608 0.26388 0.50297 0.30319 1.13245 0.85922 0.97232 0.84506 1.25096 1.16373 0.98452 0.36007 0.29498 0.35313 1.17421 0.81378 0.75288 0.35416 0.88419 0.84526 0.87264 -0.03751 0.06835 0.24774 1.17420 0.81387 0.74462 0.40633 0.90031 0.83573 0.92404 -0.12589 0.20630 -0.22626 1.17426 0.81382 0.75369 0.41945 0.92626 0.91371 0.80776 -0.11877 -0.13737 0.20057 1.17437 0.81372 0.77349 0.27152 0.75714 0.96452 0.84674 -0.00872 -0.05299 0.18814 1.17425 0.81401 0.76004 0.28470 0.89574 0.84819 0.85973 -0.00796 0.04518 0.20451 1.17429 0.81395 0.74827 0.55721 0.91379 0.95897 0.77682 0.07682 0.13373 0.22807 1.17430 0.81393 0.74756 0.54671 0.91176 0.80301 0.93455 0.12841 0.24702 0.23224 1.17426 0.81396 0.74186 0.57109 0.90667 0.82285 0.93340 0.11719 0.25167 0.26078 1.17438 0.81387 0.77282 0.27344 0.91724 0.82440 0.82463 -0.05751 -0.00736 0.19076 1.17425 0.81400 0.74107 0.59029 0.90320 0.94137 0.82180 0.16913 0.19933 0.24673 1.17425 0.81394 0.76127 0.27480 0.91656 0.87658 0.80955 -0.00394 0.19473 -0.07071 1.17430 0.81391 0.77164 0.26623 0.93036 0.83725 0.82295 -0.04977 0.17914 -0.04512 1.17427 0.81386 0.77007 0.30040 0.78540 0.85821 0.95837 0.02003 0.19908 0.15926 1.17433 0.81393 0.75066 0.59248 0.95740 0.90752 0.77501 0.19571 0.14924 0.23131 1.17450 0.81394 0.78827 0.31778 0.90430 0.88207 0.73708 0.00943 0.01536 0.16935 1.17430 0.81431 0.74816 0.67721 0.93220 0.75576 0.97423 0.18005 0.08568 0.19542 0.51549 0.23077 0.51320 0.20873 0.51555 0.23427 0.51023 0.20437 0.50974 0.20797 0.48723 0.14326 0.49259 0.15065 0.49202 0.14429 0.48658 0.13763 0.51539 0.23477 0.51919 0.26057 0.51762 0.25135 7.1161 -6.1255 0.2918 9.3939 -158.9976 -139.3431 -122.9158 7.4005 12.4143 -10.4450 -18.5788 1.0757 17.5030 7.4005 12.4143 -10.4450 215.0089 -20.6735 -35.3105 39.8439 -152.3577 86.0753 28.1220 1.3371 3.6354 12.8879 -10719.6899 -1440.6243 -895.4748 187.1547 637.7863 209.1443 -23.4267 -75.2067 -60.0136 -2165.0223 -1806.0137 -409.7487 -152.2389 30.5572 -34.0685 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 0 304.1669999999998 AuxInfo=1/0/N:23,15,14,21,17,13,9,22,10,16,19,12,11,18,20,8,7,4,5,2,6,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:35OOOOOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;s1;s8;;s1s10;s2s8;s10s12;s9;s9;s4s10;s11;s3s14;s5s15;s6s18s19;s16;s7s17s21;s3;s13;s14;s15;s17;s21;s2;s4;s5;s6;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.727912 0.000000 6.105684 5.045343 0.000000 4.953765 5.200572 9.812203 0.000000 5.098526 6.634314 4.737305 9.959880 0.000000 6.380588 6.566775 2.660202 10.898565 2.746655 0.000000 4.808267 7.766245 10.865617 4.800181 8.997129 10.891593 0.000000 1.403211 2.469595 5.019038 5.211588 4.966065 5.697876 6.078117 0.000000 2.400466 3.058135 3.776155 6.670310 3.760511 4.233515 7.201131 1.464485 0.000000 2.471289 3.697165 7.733129 2.486498 7.490263 8.538433 4.204756 2.854624 4.312902 0.000000 1.420604 4.240567 7.401431 3.781829 6.434089 7.799882 3.638739 2.470636 3.743431 1.462187 0.000000 2.414482 1.406932 5.513475 4.393561 6.208268 6.644394 6.398839 1.397092 2.562876 2.455019 2.838330 0.000000 2.809833 2.403415 6.904723 2.966611 7.369319 8.023579 5.594650 2.454899 3.846956 1.394918 2.463048 1.428664 0.000000 3.675849 3.016901 2.507842 7.413004 4.246238 3.735918 8.459635 2.514677 1.430095 5.246700 4.924718 3.108762 4.500162 0.000000 2.802086 4.360063 4.206722 7.560175 2.471518 3.717005 7.266300 2.494570 1.419380 5.103990 4.199428 3.765215 4.910447 2.462849 0.000000 3.776204 4.932117 9.161824 1.406242 8.830693 9.983403 3.661486 4.311658 5.765760 1.459669 2.479808 3.826010 2.529113 6.688982 6.498008 0.000000 2.397793 5.610193 8.469999 4.281251 6.880891 8.577314 2.411051 3.698585 4.790654 2.501957 1.373775 4.208868 3.741144 6.057360 4.936959 2.875117 0.000000 4.797665 4.287511 1.406831 8.809197 3.698938 2.442529 9.565469 3.788351 2.440721 6.595764 6.139336 4.489099 5.892033 1.406034 2.807991 8.045605 7.164496 0.000000 4.190194 5.326693 3.663763 8.944012 1.395395 2.433729 8.547790 3.795374 2.462862 6.497644 5.594188 4.979189 6.222867 2.852291 1.410692 7.901148 6.267298 2.447052 0.000000 5.030728 5.304445 2.345914 9.513635 2.394799 1.386356 9.632030 4.311521 2.847171 7.153437 6.445440 5.282414 6.648530 2.474001 2.448056 8.600217 7.281587 1.423801 1.418151 0.000000 4.241127 6.145935 10.057422 2.391991 9.175662 10.617460 2.408299 5.116319 6.501839 2.471735 2.820804 4.923917 3.767954 7.570365 7.007114 1.377695 2.507862 8.864445 8.404072 9.257099 0.000000 3.753594 6.501696 9.812677 3.770056 8.330418 10.032537 1.285359 4.930663 6.149582 2.919617 2.460869 5.146025 4.310015 7.362637 6.381869 2.499188 1.468855 8.537571 7.726566 8.723570 1.476648 0.000000 6.522051 4.767671 1.465676 9.578627 6.091518 4.123568 11.210115 5.309431 4.358375 7.751447 7.670906 5.472119 6.770525 2.931356 5.154202 9.111866 8.846554 2.464048 4.903631 3.707131 10.132170 10.083216 0.000000 3.902012 2.546327 7.425852 2.719896 8.300015 8.769565 6.285185 3.416180 4.710444 2.190660 3.479122 2.152388 1.095318 5.159361 5.852834 2.833544 4.673673 6.544485 7.112770 7.419943 4.194414 5.017451 7.113255 0.000000 4.019650 2.538785 2.796344 7.059612 5.333263 4.612508 8.654190 2.753574 2.197677 5.124162 5.074548 2.898338 4.207544 1.093820 3.453799 6.504151 6.304442 2.173587 3.940324 3.458733 7.509859 7.492896 2.633898 4.702243 0.000000 2.474782 4.841789 5.301700 7.296429 2.739563 4.607492 6.465557 2.692939 2.171434 4.833979 3.736850 4.002762 4.910632 3.449442 1.095487 6.126212 4.243062 3.903361 2.178046 3.442948 6.455927 5.682453 6.229192 5.918806 4.352657 0.000000 2.637470 6.225449 8.471591 5.373428 6.350638 8.266937 2.675164 4.038753 4.856549 3.495734 2.157518 4.836194 4.618999 6.181612 4.706580 3.967396 1.092573 7.131912 5.923780 7.050255 3.498289 2.209584 9.005542 5.617251 6.583076 3.888251 0.000000 5.334442 7.070189 11.114713 2.615382 10.246595 11.710902 2.651943 6.190341 7.587872 3.466664 3.914162 5.913698 4.669378 8.632265 8.098295 2.147882 3.491660 9.939911 9.494489 10.350018 1.093884 2.207093 11.140731 4.924149 8.526818 7.528188 4.394111 0.000000 3.921366 0.993866 4.262325 6.111213 5.962178 5.724778 8.301160 2.551216 2.646150 4.411385 4.702498 1.984071 3.230601 2.399017 3.868803 5.732671 6.038178 3.517801 4.654308 4.517339 6.871116 7.070307 4.123026 3.496116 2.107490 4.494472 6.514269 7.841372 0.000000 4.966522 4.581229 9.271427 0.989384 9.869127 10.563545 5.597275 4.968212 6.385563 2.568465 3.995199 3.967045 2.582933 6.959545 7.418380 1.999093 4.749066 8.365167 8.759550 9.190466 3.213068 4.481564 8.920135 2.072633 6.488358 7.297937 5.827706 3.552992 5.540657 0.000000 4.818307 6.822890 5.574575 9.672297 0.989812 3.730995 8.332727 4.935681 3.947487 7.212532 6.054410 6.225943 7.255717 4.720590 2.537401 8.477599 6.340254 4.419829 1.976769 3.238478 8.697432 7.756954 6.866518 8.232072 5.794567 2.382650 5.723813 9.743753 6.243587 9.678176 0.000000 6.907772 6.642831 2.103073 11.211558 3.728527 0.995772 11.531593 6.083914 4.639593 8.930326 8.311872 6.890692 8.297360 3.843386 4.391508 10.382933 9.179895 2.441245 3.246327 1.943591 11.105556 10.615947 3.494060 8.962183 4.541692 5.369126 8.946125 12.194110 5.784718 10.796610 4.706450 0.000000 7.608877 5.781577 2.052044 10.616428 6.782001 4.499656 12.292463 6.406413 5.418011 8.837999 8.765928 6.552258 7.836146 4.000036 6.118802 10.186422 9.931835 3.339252 5.706200 4.395778 11.217145 11.172183 1.099152 8.131125 3.728748 7.207532 10.068607 12.218893 5.129067 9.928447 7.625597 3.686701 0.000000 6.397789 4.077511 2.128007 9.079628 6.411091 4.665977 11.076454 5.074184 4.289759 7.383560 7.464364 5.002104 6.275235 2.908329 5.230944 8.720767 8.719920 2.780572 5.160423 4.093622 9.825180 9.896614 1.106593 6.496053 2.451344 6.266032 8.983517 10.812045 3.413213 8.381977 7.123753 4.128770 1.804587 0.000000 6.218961 4.686152 2.127386 9.124049 6.366115 4.638982 10.743351 5.087340 4.293523 7.353870 7.290892 5.242703 6.442169 2.929423 5.208162 8.661147 8.439260 2.783235 5.128438 4.073849 9.658169 9.628814 1.106150 6.802983 2.413909 6.236088 8.623455 10.642039 4.231218 8.458882 7.071421 4.104677 1.804614 1.812778 0.000000 0.5188678 0.1220414 0.1016879 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= 240 240 240 240 240 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 13203 NPrTT= 69154 LenC2= 10852 LenP2D= 34598. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 3.32D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 240 241 241 241 241 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1141.56361331476 -1141.56422079557 -0.000607480815 -1141.20067600699 0.363544788588 -1141.66956783529 -0.468891828300 -1141.85010175282 -0.180533917537 -1141.93527033534 -0.085168582517 -1141.97001483364 -0.034744498298 -1141.97436388557 -0.004349051930 -1141.97588032104 -0.001516435471 -1141.97609340584 -0.000213084798 -1141.97610791467 -0.000014508836 -1141.97611163339 -0.000003718714 -1141.97609363907 0.000017994314 -1141.97608980703 0.000003832045 -1141.97609422260 -0.000004415571 -1141.97609415693 0.000000065669 -1141.97609425841 -0.000000101485 -1141.97609426729 -0.000000008877 -1141.97609426771 -0.000000000418 -1141.97609426774 -0.000000000029 -1141.97609426774 -0.000000000003 -1141.97609427 21 1.138557154133e+03 -6.340784259918e+03 2.225802064438e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916081. IVT= 215216 IEndB= 215216 NGot= 939524096 MDV= 414898576 LenX= 414898576 LenY= 414833619 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.79968633e+00 -2.40994211e+00 1.14818686e-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 8 8 8 8 8 8 8 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 0.002516679 0.005858976 0.001079063 -0.010267959 -0.019795052 -0.003580363 0.018793819 0.029472964 0.023894151 -0.021047997 -0.004844647 -0.007081827 0.028153898 0.007276418 -0.008853620 0.017403912 0.005327925 -0.019138975 -0.044769933 0.056956049 0.015270189 0.017387049 0.024698074 0.004223139 -0.006426324 0.000129919 0.002435668 -0.009617050 0.021713357 0.005379828 -0.006461172 -0.022578404 -0.003961429 -0.029987492 -0.016944415 -0.000976009 0.029297946 -0.027311989 -0.008115709 -0.004975289 -0.004790258 0.010091190 -0.003194980 -0.001622093 -0.002245142 0.024279900 -0.004104954 0.001401869 -0.022650006 0.018850620 0.005436237 -0.031915964 -0.007840036 -0.012053580 -0.015435922 -0.001258243 -0.002893795 0.008382285 0.002003376 0.001464613 -0.007601504 0.021738674 0.002126281 0.041437367 -0.044866565 -0.014668001 0.007941149 -0.018258543 0.006337968 -0.002721405 -0.006393925 -0.002923572 -0.001227899 -0.000104697 0.004255902 -0.003600358 0.000985667 -0.005036562 0.001003495 0.005902996 0.001189548 -0.006477814 0.000012333 0.001012879 0.019874621 0.003346143 -0.000481260 0.007469999 -0.016695280 0.004779514 -0.006773750 0.002203978 -0.014198253 0.008914638 0.002146330 0.017873447 0.001530400 0.002683619 0.004430839 0.005175975 -0.006266903 -0.006461808 -0.004410312 -0.007631419 -0.000012421 0.056956049 0.015408781 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1142.01761113857 -1142.01762344150 -0.000012302931 -1142.01762310597 0.000000335523 -1142.01762345269 -0.000000346714 -1142.01762351395 -0.000000061266 -1142.01762359213 -0.000000078178 -1142.01762359384 -0.000000001708 -1142.01762359398 -0.000000000139 -1142.01762359395 0.000000000032 -1142.01762359 9 1.136906498594e+03 -6.289348953027e+03 2.201169032690e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916081. IVT= 215216 IEndB= 215216 NGot= 939524096 MDV= 414898576 LenX= 414898576 LenY= 414833619 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.850738 -18.835365 -18.823028 -18.814658 -18.813900 -18.807949 -18.718981 -10.009720 -10.004488 -10.001113 -9.998818 -9.996454 -9.996139 -9.989069 -9.985018 -9.966710 -9.960880 -9.959008 -9.957754 -9.943678 -9.936200 -9.907565 -9.902710 -1.032652 -1.018260 -1.001078 -0.998651 -0.986573 -0.984461 -0.907723 -0.817557 -0.800077 -0.772358 -0.735983 -0.716733 -0.703159 -0.681857 -0.672344 -0.638570 -0.608707 -0.594099 -0.584924 -0.570424 -0.548523 -0.532303 -0.526857 -0.515205 -0.486971 -0.483449 -0.471789 -0.467099 -0.449510 -0.446721 -0.438332 -0.430182 -0.427297 -0.413559 -0.405077 -0.404172 -0.390556 -0.379786 -0.376892 -0.372365 -0.358074 -0.346986 -0.346171 -0.339189 -0.335814 -0.331557 -0.327393 -0.325401 -0.324015 -0.317161 -0.309435 -0.304807 -0.291789 -0.256941 -0.228389 -0.216286 -0.211325 -0.183610 -0.178000 -0.129865 -0.071443 -0.057108 -0.037641 -0.021610 -0.012968 0.004170 0.018408 0.018822 0.028747 0.042005 0.058990 0.060463 0.074393 0.089144 0.093868 0.107382 0.111541 0.114889 0.130236 0.132866 0.141218 0.143541 0.152748 0.160197 0.166445 0.171405 0.172825 0.181710 0.196091 0.198094 0.202603 0.212297 0.218736 0.225975 0.231575 0.233708 0.250134 0.250829 0.255002 0.268006 0.273613 0.274081 0.288052 0.289220 0.294202 0.304215 0.306246 0.311229 0.323039 0.334045 0.339576 0.341270 0.348818 0.350667 0.356967 0.362572 0.367093 0.371916 0.377864 0.381807 0.388207 0.391933 0.392695 0.400184 0.406139 0.414973 0.419666 0.425803 0.438794 0.443475 0.453499 0.462300 0.476043 0.489711 0.493604 0.496615 0.508352 0.513343 0.521053 0.530317 0.545666 0.549121 0.557336 0.577047 0.592376 0.602765 0.620081 0.634729 0.641596 0.658125 0.661082 0.674304 0.683407 0.696523 0.700686 0.717757 0.733131 0.741919 0.756399 0.761151 0.764546 0.777621 0.786936 0.796801 0.803709 0.819647 0.825539 0.863934 0.880699 0.886582 0.895575 0.900912 0.908250 0.928058 0.946512 0.954916 0.964008 0.969573 0.995126 1.003256 1.009915 1.022065 1.025768 1.034958 1.041073 1.051461 1.061755 1.066100 1.072132 1.088722 1.102859 1.128973 1.138698 1.159605 1.199839 1.257787 1.279574 1.308308 1.323092 1.399708 1.400448 1.662203 1.687885 1.695386 1.726033 1.726465 1.747415 1.778586 22.202765 22.366399 22.442228 22.480172 22.513880 22.533861 22.544773 22.554508 22.609039 22.630990 22.669467 22.676093 22.682061 22.725484 22.750881 22.761443 41.485695 41.490750 41.495663 41.501254 41.511066 41.529393 41.589356 29.115274 29.116866 29.116777 29.116671 29.116543 29.116905 29.117834 15.954035 15.955374 15.955188 15.955720 15.954816 15.954276 15.956075 15.958429 15.957130 15.952704 15.953831 15.953290 15.953368 15.953316 15.952947 15.952614 2.525889 2.452069 2.586915 2.577296 2.571909 2.694207 2.580186 1.616774 1.730987 1.798854 1.693402 1.778952 1.807322 1.829279 1.661552 1.725451 1.784032 1.684151 1.761749 1.766160 1.744550 1.623181 1.803263 1.647460 1.823730 1.546208 1.696485 1.607140 1.207248 1.508790 1.531133 1.438140 1.533671 1.478546 1.633902 1.238637 1.791865 1.623400 1.483595 1.766810 1.908293 1.628011 1.637060 2.102944 2.160775 1.798507 2.068405 2.157842 2.240229 1.943077 2.049500 1.978038 1.833322 1.812923 1.687313 1.830402 1.893266 1.876200 2.402267 1.751673 1.785076 1.755287 1.690481 1.886726 1.970240 1.829184 1.540061 1.775905 2.055061 2.262061 1.887731 1.359965 1.874748 2.196453 1.989450 1.774303 2.071758 1.634211 1.728579 1.588498 1.424766 2.228317 1.475404 1.979477 2.138953 2.375882 1.398528 1.707712 2.137105 1.515672 1.327123 1.548181 1.784554 1.668375 1.462226 1.584322 1.893706 1.512297 1.808905 1.546786 1.693234 1.531578 1.531570 1.769549 1.438825 1.552173 1.368366 1.515524 1.501055 2.329983 1.794277 1.753823 1.692984 1.775319 2.226925 2.033916 1.768386 1.723461 1.964027 2.062237 1.968588 2.656405 2.199748 1.922864 1.826789 1.899977 1.621467 2.311902 2.101024 2.339856 1.974198 2.268504 1.727941 2.351583 2.067246 2.149896 2.462907 1.807033 2.203833 1.694137 2.653417 2.581408 2.552044 2.461594 3.097248 3.093748 2.283318 2.403743 2.487001 2.303437 2.689262 2.651757 2.475092 2.342140 2.473381 2.310857 2.625232 2.521934 2.586924 2.365870 2.495725 2.537818 2.392352 2.694813 2.541920 2.630640 2.693106 2.717660 2.862420 2.800869 2.890895 2.648932 2.797204 2.742687 2.757399 2.930195 2.774414 2.717113 2.835530 2.750028 2.852006 2.643061 2.844653 2.877029 2.888421 2.866116 2.757255 2.892914 2.775283 3.060574 2.854083 2.887200 2.975308 2.977048 2.873135 3.034273 2.802660 2.933811 2.839960 2.939456 3.060638 5.133714 5.120267 5.089784 5.137898 5.135458 5.341441 5.343018 57.410283 57.408132 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0.81400 0.78502 0.33045 0.89619 0.86459 0.74154 -0.00027 0.02126 0.17298 1.17436 0.81431 0.74955 0.69009 0.98111 0.82070 0.82971 0.21994 0.11676 0.12370 0.51018 0.24269 0.51253 0.18617 0.50883 0.22638 0.50665 0.21546 0.50529 0.21888 0.47492 0.15275 0.48411 0.15956 0.48209 0.15185 0.47034 0.14159 0.51171 0.23566 0.51139 0.26168 0.51092 0.25532 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 O O O O O O O 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 -0.283808 -0.422054 -0.325618 -0.419756 -0.401692 -0.382436 -0.262323 0.088096 0.438957 0.295593 0.242167 0.131467 -0.370958 -0.614616 -0.580010 0.201447 -0.569117 0.277175 0.251426 -0.018421 -0.518038 0.199690 -0.520213 0.247130 0.301302 0.264789 0.277890 0.275832 0.372329 0.356329 0.366065 0.388067 0.252628 0.226924 0.233756 0.00000 3.13016271e+00 -2.40874440e+00 1.25190075e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.9561 -6.1224 3.1820 10.5313 -167.7907 -134.3353 -124.7680 4.6945 5.2637 -7.3332 -25.4927 7.9627 17.5300 4.6945 5.2637 -7.3332 233.5344 -19.0784 23.4267 45.9642 -188.7102 140.2562 17.2710 -0.0277 14.0966 -23.8657 -11071.8910 -1847.9789 -697.3864 33.1842 130.5039 133.6359 350.5320 -98.2833 339.4027 -2334.0520 -1779.8535 -366.0935 185.2983 -102.4409 -13.0812 0 -1142.0176236 9.807E-9 9.569E-6 -18.9531938,5.9200986,13.0330952,3.4902243,3.9134408,-5.4520721 C01 [X(C16H12O7)] 3.1301627 -2.4087444 1.2519007 @ -0.000024433 -0.000010415 -0.000000394 -0.000006631 0.000003424 -0.000004187 0.000011112 -0.000003230 -0.000020123 0.000004728 -0.000000544 -0.000001009 -0.000015620 -0.000000747 0.000017913 -0.000019094 -0.000017532 -0.000004483 0.000005584 -0.000005248 0.000000571 0.000008634 0.000014827 -0.000007087 -0.000021293 0.000001966 -0.000004649 -0.000005944 0.000003776 -0.000004423 0.000040455 0.000009287 -0.000001334 0.000001677 -0.000017436 0.000013243 0.000004492 0.000007980 -0.000001975 0.000021635 -0.000005431 0.000002160 0.000005276 0.000001786 0.000006280 -0.000007009 0.000005031 0.000006952 -0.000006267 -0.000004686 0.000000983 -0.000020616 0.000014116 -0.000007263 -0.000000309 0.000005000 -0.000012218 0.000019420 0.000007640 -0.000006010 -0.000005103 -0.000014703 0.000002058 0.000002634 0.000008880 0.000004485 -0.000006153 -0.000012904 0.000024201 0.000003798 -0.000002347 -0.000003257 -0.000005210 0.000002220 0.000002445 0.000000857 0.000000635 -0.000000930 -0.000000108 0.000001373 0.000000119 0.000001772 0.000005058 0.000000195 -0.000001125 0.000002313 0.000000790 -0.000007064 0.000006989 0.000001421 0.000006255 -0.000006932 -0.000005067 0.000007652 0.000001354 0.000004470 -0.000002711 0.000001545 0.000004521 0.000007252 0.000001157 -0.000002542 0.000001458 -0.000004202 -0.000005859 304.1669999999998 AuxInfo=1/0/N:23,15,14,21,17,13,9,22,10,16,19,12,11,18,20,8,7,4,5,2,6,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:35OOOOOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;s1;s8;;s1s10;s2s8;s10s12;s9;s9;s4s10;s11;s3s14;s5s15;s6s18s19;s16;s7s17s21;s3;s13;s14;s15;s17;s21;s2;s4;s5;s6;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000073387 EM64L-G09RevD.01 7-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C16H12O7)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 304.1669999999998 0 1 AuxInfo=1/0/N:23,15,14,21,17,13,9,22,10,16,19,12,11,18,20,8,7,4,5,2,6,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:35OOOOOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;s1;s8;;s1s10;s2s8;s10s12;s9;s9;s4s10;s11;s3s14;s5s15;s6s18s19;s16;s7s17s21;s3;s13;s14;s15;s17;s21;s2;s4;s5;s6;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5064.inp" -scrdir="/scratch/" chk=000073387-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 000073387 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 16 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000100 0.000033 0.022523 0.006342 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.722410e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1809.2557974226 254 600 254 82 82 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 35 35 35 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 0 304.1669999999998 AuxInfo=1/0/N:23,15,14,21,17,13,9,22,10,16,19,12,11,18,20,8,7,4,5,2,6,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:35OOOOOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;s1;s8;;s1s10;s2s8;s10s12;s9;s9;s4s10;s11;s3s14;s5s15;s6s18s19;s16;s7s17s21;s3;s13;s14;s15;s17;s21;s2;s4;s5;s6;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.727913 0.000000 6.105684 5.045343 0.000000 4.953765 5.200571 9.812203 0.000000 5.098525 6.634314 4.737305 9.959880 0.000000 6.380587 6.566775 2.660202 10.898565 2.746654 0.000000 4.808268 7.766245 10.865617 4.800181 8.997130 10.891593 0.000000 1.403211 2.469595 5.019037 5.211588 4.966064 5.697876 6.078117 0.000000 2.400466 3.058135 3.776155 6.670310 3.760511 4.233515 7.201132 1.464485 0.000000 2.471289 3.697165 7.733128 2.486498 7.490263 8.538432 4.204756 2.854624 4.312902 0.000000 1.420604 4.240567 7.401431 3.781829 6.434089 7.799882 3.638740 2.470636 3.743431 1.462187 0.000000 2.414482 1.406932 5.513476 4.393561 6.208268 6.644394 6.398839 1.397093 2.562876 2.455018 2.838330 0.000000 2.809833 2.403415 6.904722 2.966611 7.369319 8.023578 5.594650 2.454899 3.846955 1.394918 2.463048 1.428663 0.000000 3.675849 3.016902 2.507841 7.413004 4.246238 3.735918 8.459635 2.514677 1.430095 5.246700 4.924718 3.108763 4.500162 0.000000 2.802086 4.360064 4.206722 7.560175 2.471517 3.717004 7.266301 2.494570 1.419380 5.103990 4.199429 3.765216 4.910447 2.462848 0.000000 3.776204 4.932117 9.161823 1.406243 8.830693 9.983402 3.661487 4.311658 5.765759 1.459669 2.479808 3.826009 2.529113 6.688982 6.498008 0.000000 2.397793 5.610193 8.469999 4.281251 6.880891 8.577314 2.411052 3.698585 4.790654 2.501957 1.373775 4.208868 3.741144 6.057360 4.936959 2.875117 0.000000 4.797665 4.287511 1.406832 8.809197 3.698938 2.442529 9.565469 3.788350 2.440721 6.595763 6.139335 4.489099 5.892032 1.406034 2.807990 8.045605 7.164496 0.000000 4.190193 5.326693 3.663763 8.944012 1.395395 2.433729 8.547790 3.795373 2.462862 6.497643 5.594187 4.979189 6.222867 2.852291 1.410691 7.901147 6.267298 2.447052 0.000000 5.030728 5.304446 2.345914 9.513636 2.394799 1.386355 9.632031 4.311522 2.847171 7.153437 6.445440 5.282415 6.648530 2.474001 2.448056 8.600217 7.281587 1.423801 1.418152 0.000000 4.241128 6.145935 10.057421 2.391991 9.175663 10.617460 2.408299 5.116319 6.501839 2.471736 2.820805 4.923917 3.767955 7.570365 7.007114 1.377695 2.507862 8.864444 8.404071 9.257099 0.000000 3.753594 6.501695 9.812677 3.770056 8.330419 10.032538 1.285359 4.930663 6.149582 2.919617 2.460869 5.146025 4.310015 7.362637 6.381870 2.499188 1.468855 8.537571 7.726566 8.723570 1.476647 0.000000 6.522051 4.767671 1.465676 9.578627 6.091518 4.123568 11.210116 5.309431 4.358375 7.751446 7.670906 5.472120 6.770524 2.931356 5.154202 9.111865 8.846554 2.464048 4.903632 3.707131 10.132170 10.083216 0.000000 3.902012 2.546326 7.425852 2.719896 8.300015 8.769564 6.285185 3.416180 4.710444 2.190660 3.479122 2.152387 1.095318 5.159361 5.852834 2.833544 4.673673 6.544485 7.112770 7.419943 4.194415 5.017450 7.113254 0.000000 4.019650 2.538786 2.796343 7.059613 5.333263 4.612507 8.654190 2.753575 2.197677 5.124162 5.074548 2.898339 4.207544 1.093821 3.453799 6.504151 6.304442 2.173586 3.940324 3.458733 7.509860 7.492896 2.633898 4.702243 0.000000 2.474781 4.841789 5.301700 7.296429 2.739564 4.607492 6.465557 2.692939 2.171434 4.833979 3.736850 4.002762 4.910631 3.449442 1.095488 6.126212 4.243062 3.903361 2.178046 3.442948 6.455926 5.682454 6.229192 5.918805 4.352657 0.000000 2.637470 6.225449 8.471591 5.373428 6.350638 8.266937 2.675164 4.038752 4.856549 3.495734 2.157518 4.836194 4.618998 6.181612 4.706580 3.967395 1.092572 7.131912 5.923780 7.050255 3.498288 2.209584 9.005542 5.617250 6.583076 3.888251 0.000000 5.334443 7.070189 11.114713 2.615381 10.246595 11.710902 2.651943 6.190341 7.587872 3.466664 3.914162 5.913698 4.669379 8.632265 8.098296 2.147882 3.491661 9.939911 9.494490 10.350019 1.093884 2.207093 11.140731 4.924148 8.526819 7.528188 4.394110 0.000000 3.921366 0.993866 4.262326 6.111213 5.962178 5.724779 8.301161 2.551216 2.646151 4.411385 4.702498 1.984071 3.230601 2.399018 3.868804 5.732670 6.038179 3.517801 4.654308 4.517340 6.871116 7.070307 4.123026 3.496115 2.107490 4.494472 6.514269 7.841372 0.000000 4.966522 4.581229 9.271428 0.989383 9.869127 10.563546 5.597275 4.968212 6.385564 2.568465 3.995199 3.967045 2.582933 6.959546 7.418380 1.999093 4.749066 8.365167 8.759551 9.190466 3.213068 4.481564 8.920135 2.072633 6.488359 7.297937 5.827706 3.552991 5.540657 0.000000 4.818307 6.822890 5.574575 9.672298 0.989812 3.730995 8.332728 4.935681 3.947487 7.212532 6.054410 6.225944 7.255717 4.720590 2.537402 8.477599 6.340254 4.419828 1.976769 3.238478 8.697432 7.756955 6.866518 8.232072 5.794567 2.382650 5.723814 9.743754 6.243588 9.678176 0.000000 6.907772 6.642831 2.103073 11.211558 3.728527 0.995772 11.531593 6.083914 4.639593 8.930325 8.311872 6.890692 8.297359 3.843386 4.391507 10.382933 9.179895 2.441245 3.246327 1.943591 11.105556 10.615947 3.494060 8.962183 4.541692 5.369126 8.946125 12.194110 5.784718 10.796610 4.706450 0.000000 7.608877 5.781577 2.052044 10.616428 6.782001 4.499656 12.292464 6.406413 5.418011 8.837999 8.765928 6.552258 7.836146 4.000036 6.118802 10.186422 9.931835 3.339253 5.706200 4.395777 11.217145 11.172183 1.099152 8.131125 3.728748 7.207532 10.068607 12.218893 5.129068 9.928447 7.625597 3.686701 0.000000 6.397789 4.077511 2.128007 9.079628 6.411091 4.665977 11.076454 5.074185 4.289759 7.383560 7.464364 5.002104 6.275235 2.908329 5.230945 8.720767 8.719920 2.780573 5.160424 4.093622 9.825180 9.896614 1.106593 6.496053 2.451344 6.266032 8.983517 10.812045 3.413214 8.381977 7.123754 4.128770 1.804587 0.000000 6.218960 4.686152 2.127386 9.124049 6.366114 4.638982 10.743350 5.087340 4.293523 7.353869 7.290891 5.242703 6.442168 2.929422 5.208161 8.661147 8.439260 2.783235 5.128438 4.073849 9.658168 9.628814 1.106150 6.802983 2.413909 6.236088 8.623455 10.642039 4.231219 8.458882 7.071420 4.104677 1.804615 1.812778 0.000000 C16H12O7 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 0 304.1669999999998 AuxInfo=1/0/N:23,15,14,21,17,13,9,22,10,16,19,12,11,18,20,8,7,4,5,2,6,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:35OOOOOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;s1;s8;;s1s10;s2s8;s10s12;s9;s9;s4s10;s11;s3s14;s5s15;s6s18s19;s16;s7s17s21;s3;s13;s14;s15;s17;s21;s2;s4;s5;s6;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5188678 0.1220414 0.1016879 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= 13203 NPrTT= 69154 LenC2= 10852 LenP2D= 34598. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 3.32D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 240 240 240 240 241 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1141.59127503970 -1141.32081496692 0.270460072779 -1141.12314490890 0.197670058021 -1139.45745271708 1.665692191818 -1139.45750662745 -0.000053910373 -1136.64358945586 2.813917171592 -1139.61987256574 -2.976283109881 -1128.76719701173 10.852675554014 -1140.95493991565 -12.187742903920 -1141.56854567868 -0.613605763036 -1141.90659139709 -0.338045718406 -1141.98494260982 -0.078351212733 -1142.00938209598 -0.024439486158 -1142.01606603130 -0.006683935315 -1142.01726422759 -0.001198196292 -1142.01752236501 -0.000258137421 -1142.01755135473 -0.000028989722 -1142.01756619030 -0.000014835569 -1142.01756677624 -0.000000585937 -1142.01756692527 -0.000000149030 -1142.01756696468 -0.000000039417 -1142.01756696948 -0.000000004793 -1142.01756697044 -0.000000000966 -1142.01756697052 -0.000000000080 -1142.01756697054 -0.000000000015 -1142.01756697 25 1.136906888689e+03 -6.289349973408e+03 2.201169720326e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=532916497. IVT= 215632 IEndB= 215632 NGot= 939524096 MDV= 414898160 LenX= 414898160 LenY= 414833203 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= 32385 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523488 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=532711462. 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.41D-14 1.00D-09 XBig12= 4.36D+03 6.05D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.41D-14 1.00D-09 XBig12= 1.70D+03 9.11D+00. 105 vectors produced by pass 2 Test12= 1.41D-14 1.00D-09 XBig12= 7.13D+00 1.96D-01. 105 vectors produced by pass 3 Test12= 1.41D-14 1.00D-09 XBig12= 7.51D-03 8.31D-03. 94 vectors produced by pass 4 Test12= 1.41D-14 1.00D-09 XBig12= 2.01D-06 1.02D-04. 24 vectors produced by pass 5 Test12= 1.41D-14 1.00D-09 XBig12= 2.82D-10 1.42D-06. 2 vectors produced by pass 6 Test12= 1.41D-14 1.00D-09 XBig12= 3.81D-14 2.20D-08. 1 vectors produced by pass 7 Test12= 1.41D-14 1.00D-09 XBig12= 1.54D-16 1.08D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 541 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 270.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 474.987 -24.925 241.024 -9.519 5.915 94.805 1280.044 -190.245 642.924 -70.368 54.527 161.771 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3343.800S Wed Jun 7 05:27:14 2017 -18.85073 -18.83535 -18.82303 -18.81466 -18.81389 -18.80795 -18.71898 -10.00971 -10.00448 -10.00110 -9.99882 -9.99644 -9.99613 -9.98906 -9.98502 -9.96670 -9.96087 -9.95900 -9.95774 -9.94368 -9.93619 -9.90755 -9.90270 -1.03265 -1.01825 -1.00108 -0.99865 -0.98657 -0.98446 -0.90772 -0.81755 -0.80007 -0.77235 -0.73598 -0.71673 -0.70315 -0.68185 -0.67234 -0.63857 -0.60870 -0.59410 -0.58492 -0.57042 -0.54852 -0.53230 -0.52685 -0.51520 -0.48697 -0.48344 -0.47179 -0.46710 -0.44950 -0.44672 -0.43833 -0.43017 -0.42729 -0.41355 -0.40507 -0.40417 -0.39055 -0.37978 -0.37689 -0.37236 -0.35807 -0.34698 -0.34617 -0.33918 -0.33581 -0.33155 -0.32739 -0.32540 -0.32401 -0.31716 -0.30943 -0.30480 -0.29179 -0.25694 -0.22839 -0.21628 -0.21132 -0.18361 -0.17799 -0.12986 -0.07144 -0.05710 -0.03764 -0.02160 -0.01296 0.00418 0.01841 0.01883 0.02875 0.04202 0.05900 0.06047 0.07440 0.08916 0.09388 0.10739 0.11155 0.11491 0.13025 0.13287 0.14123 0.14355 0.15278 0.16022 0.16646 0.17142 0.17285 0.18174 0.19612 0.19816 0.20263 0.21231 0.21875 0.22603 0.23165 0.23373 0.25018 0.25087 0.25502 0.26806 0.27361 0.27404 0.28812 0.28927 0.29420 0.30423 0.30628 0.31125 0.32301 0.33404 0.33957 0.34130 0.34882 0.35070 0.35699 0.36267 0.36711 0.37196 0.37787 0.38186 0.38823 0.39194 0.39270 0.40021 0.40615 0.41499 0.41967 0.42579 0.43878 0.44349 0.45351 0.46231 0.47601 0.48971 0.49362 0.49662 0.50835 0.51330 0.52107 0.53033 0.54566 0.54914 0.55733 0.57706 0.59237 0.60276 0.62011 0.63473 0.64158 0.65811 0.66107 0.67430 0.68338 0.69651 0.70070 0.71776 0.73313 0.74192 0.75639 0.76114 0.76455 0.77763 0.78693 0.79680 0.80373 0.81963 0.82554 0.86394 0.88071 0.88657 0.89559 0.90095 0.90827 0.92807 0.94652 0.95495 0.96401 0.96956 0.99514 1.00330 1.00992 1.02209 1.02581 1.03497 1.04117 1.05146 1.06178 1.06605 1.07216 1.08868 1.10285 1.12893 1.13870 1.15957 1.19985 1.25792 1.27963 1.30830 1.32312 1.39969 1.40050 1.66220 1.68790 1.69539 1.72602 1.72647 1.74742 1.77862 22.20277 22.36641 22.44224 22.48017 22.51389 22.53387 22.54478 22.55451 22.60905 22.63100 22.66948 22.67610 22.68207 22.72549 22.75089 22.76145 41.48570 41.49075 41.49566 41.50126 41.51107 41.52940 41.58936 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 O O O O O O O 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 -0.283868 -0.422075 -0.325649 -0.419747 -0.401707 -0.382448 -0.262338 0.088296 0.439202 0.295710 0.242100 0.131343 -0.370887 -0.614768 -0.580183 0.201288 -0.569066 0.277109 0.251509 -0.018380 -0.518032 0.199696 -0.520156 0.247122 0.301358 0.264830 0.277865 0.275831 0.372320 0.356328 0.366072 0.388061 0.252614 0.226910 0.233745 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 22 23 O O O O O O O C C C C C C C C C C C C C C C C -0.283868 -0.049756 -0.325649 -0.063419 -0.035634 0.005613 -0.262338 0.088296 0.439202 0.295710 0.242100 0.131343 -0.123765 -0.313411 -0.315354 0.201288 -0.291201 0.277109 0.251509 -0.018380 -0.242201 0.199696 0.193112 0.00000 3.15327633e+00 -2.68455837e+00 -1.31456688e-01 4.74987138e+02 -2.49250371e+01 2.41023783e+02 -9.51866279e+00 5.91529550e+00 9.48045673e+01 -7.3351 -4.6675 -3.5339 -0.0004 0.0004 0.0008 25.5066 35.7041 55.6982 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.4814 35.6918 55.6968 71.9025 81.6508 122.8752 146.5098 164.7222 180.3646 187.7277 200.3054 205.3395 226.7753 232.2304 242.8066 259.0168 268.8720 289.8212 323.2849 336.0382 355.5152 365.8071 370.1747 384.9645 407.8469 428.7191 455.3477 492.3785 500.1787 512.3661 516.1290 524.5210 539.0777 570.2252 582.0533 594.8080 604.4653 638.9718 656.3462 675.6358 680.8767 716.0791 733.3413 752.1343 830.0529 840.2014 845.4503 848.3672 866.9943 872.1336 886.2652 911.9057 931.9182 979.6668 1043.4397 1062.4174 1086.1807 1114.9441 1124.1163 1141.0704 1148.4387 1155.8845 1172.4875 1182.4133 1215.2690 1226.2238 1245.3863 1250.9907 1294.0855 1312.2451 1321.5466 1352.1158 1382.6315 1414.6341 1426.4901 1436.5944 1458.9573 1466.0468 1470.3854 1503.3027 1513.2849 1539.5860 1564.5492 1585.6673 1602.3511 1623.8359 1654.5651 2971.8735 3064.9114 3136.2885 3144.2357 3146.6048 3155.9004 3180.9276 3184.9490 3496.3840 3497.1875 3573.3331 3580.3681 5.7896 7.2746 7.3736 4.3557 5.7674 6.6590 5.0178 3.9829 3.7947 2.9886 1.6491 6.5695 2.8868 3.9997 2.4547 4.0258 3.3135 5.9483 4.4365 5.9751 2.7577 3.9820 1.6533 6.0987 1.6823 2.5649 5.7806 5.9398 7.5553 1.1805 5.2174 6.1936 5.4434 4.7518 5.6359 5.9270 6.2507 6.6374 4.4299 5.9360 5.5468 3.3986 4.4910 6.0485 4.9100 1.4269 1.5126 4.5004 1.5392 1.5173 1.6848 5.9242 2.7734 7.3173 3.6333 4.0927 3.4776 1.2552 1.4187 1.7912 2.1223 1.8026 1.3871 2.8521 1.5624 1.6719 1.5685 1.6946 6.8454 2.1081 1.6404 5.6768 4.2102 5.3097 4.7856 1.5774 2.9387 1.0509 1.0884 4.3855 5.6962 7.4023 7.7254 6.7279 6.7496 5.8996 8.3455 1.0326 1.1047 1.1004 1.0917 1.0917 1.0914 1.0923 1.0932 1.0647 1.0654 1.0659 1.0662 0.0022 0.0055 0.0135 0.0133 0.0227 0.0592 0.0635 0.0637 0.0727 0.0621 0.0390 0.1632 0.0875 0.1271 0.0853 0.1591 0.1411 0.2944 0.2732 0.3975 0.2054 0.3139 0.1335 0.5325 0.1649 0.2778 0.7062 0.8484 1.1137 0.1826 0.8189 1.0040 0.9320 0.9103 1.1250 1.2355 1.3456 1.5967 1.1244 1.5965 1.5151 1.0268 1.4230 2.0160 1.9932 0.5935 0.6370 1.9084 0.6817 0.6800 0.7797 2.9026 1.4191 4.1377 2.3307 2.7217 2.4173 0.9194 1.0562 1.3741 1.6492 1.4190 1.1235 2.3494 1.3595 1.4812 1.4333 1.5625 6.7543 2.1388 1.6879 6.1148 4.7421 6.2605 5.7375 1.9180 3.6855 1.3308 1.3865 5.8393 7.6856 10.3378 11.1416 9.9668 10.2104 9.1655 13.4608 5.3731 6.1143 6.3770 6.3592 6.3687 6.4044 6.5120 6.5339 7.6683 7.6772 8.0189 8.0531 0.4244 0.0719 3.2795 9.5011 0.5063 1.0521 1.7482 1.5501 1.2173 23.0849 4.2666 11.1014 20.4350 5.7925 43.1796 15.4009 1.9981 28.9561 32.8447 17.6754 34.8237 14.1920 53.1969 13.5222 79.9073 42.5151 7.8447 12.9045 11.1636 149.1939 27.9077 27.9098 12.7192 10.3372 25.5813 1.4287 0.8758 8.5349 2.8283 13.3990 14.0156 3.6857 2.3490 21.5755 5.7552 15.0194 21.9256 13.6972 14.3959 14.7734 60.6693 13.0878 23.1607 71.2417 179.4304 72.7840 22.9287 0.6503 318.0648 194.2846 66.0238 10.0247 200.4265 291.3935 2.1456 16.2241 26.7509 128.0288 5.9832 54.5542 22.4284 193.3238 223.1516 40.9223 44.7100 15.7593 60.0304 20.8165 125.0850 819.1231 22.8387 75.8269 179.1562 31.1631 60.0800 106.8546 61.3125 43.3679 37.7204 21.2825 6.7458 3.0813 0.3274 1.2505 0.3225 104.8310 146.6832 18.4796 53.7529 8 8 8 8 8 8 8 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 0.00 0.01 0.00 0.02 0.05 -0.11 -0.04 0.02 0.14 0.00 0.02 -0.16 0.05 -0.05 -0.20 0.01 -0.03 -0.02 0.00 -0.06 0.25 0.00 0.02 -0.04 0.00 0.02 -0.03 0.00 0.01 -0.06 0.00 0.00 0.03 0.01 0.03 -0.08 0.01 0.03 -0.10 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