Gaussian 09 GINC-KIMIK2027 CBGUSER 000030407 EM64L-G09RevD.01 30-Apr-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 273.62969999999984 0 1 AuxInfo=1/0/N:20,18,19,16,17,14,15,12,13,6,11,10,8,9,5,7,1,4,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,16.3,19.1/rA:34ClOO1NCCC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s2s4;s5;s3s4;s7;s2s8;s4;s1s6;s8;s9;s10;s10;s12;s13s16;s14;s15;s18s19;s5;s6;s6;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9570.inp" -scrdir="/scratch/" chk=000030407.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 000030407 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 3 4 4 4 5 5 6 6 6 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 11 5 9 7 5 7 10 6 21 11 22 23 8 9 12 13 14 15 24 25 16 26 17 27 18 28 19 29 17 30 31 20 32 20 33 34 1.7786 1.4399 1.3643 1.2274 1.4714 1.4045 1.4458 1.5319 1.0943 1.5211 1.0955 1.0973 1.4789 1.3917 1.3994 1.3955 1.3918 1.392 1.0941 1.0943 1.3958 1.0865 1.3942 1.0866 1.3949 1.0853 1.3948 1.0836 1.394 1.0862 1.0862 1.3947 1.0862 1.3949 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 5 5 5 7 2 2 2 4 4 6 5 5 5 11 11 22 3 3 4 7 7 9 2 2 8 4 4 14 1 1 1 6 6 24 8 8 16 9 9 17 10 10 18 10 10 19 12 12 17 13 13 16 14 14 20 15 15 20 18 18 19 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 9 7 10 10 4 6 21 6 21 21 11 22 23 22 23 23 4 8 8 9 12 12 8 13 13 14 15 15 6 24 25 24 25 25 16 26 26 17 27 27 18 28 28 19 29 29 17 30 30 16 31 31 20 32 32 20 33 33 19 34 34 114.0971 118.3938 119.5434 121.7623 112.1904 109.8852 103.3711 112.9915 107.3957 110.5511 113.1873 110.9075 110.1125 109.5171 107.3557 105.4118 126.8753 118.1425 114.9822 119.5508 120.5602 119.8185 122.5618 117.1416 120.287 119.7806 119.7895 120.4299 112.1373 107.8044 107.2228 111.7782 109.9901 107.6977 119.8648 121.3951 118.7379 119.8952 120.4874 119.6139 119.7862 122.5072 117.6515 119.7803 123.2258 116.9923 120.1326 119.926 119.9391 119.9861 120.0096 120.0043 119.9984 120.0253 119.9735 120.0 120.0477 119.9522 120.0053 119.9982 119.9964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 9 9 9 5 5 7 7 7 10 10 10 5 5 10 10 5 5 7 7 2 2 2 4 4 4 21 21 21 5 5 5 22 22 22 23 23 23 3 3 4 4 7 7 12 12 7 7 9 9 2 2 8 8 4 4 15 15 4 4 14 14 8 8 26 26 9 9 27 27 10 10 28 28 10 10 29 29 12 12 30 30 14 14 32 32 15 15 33 33 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 5 5 5 9 9 5 5 5 5 5 5 7 7 7 7 10 10 10 10 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 20 20 20 20 4 6 21 8 13 2 6 21 2 6 21 3 8 3 8 14 15 14 15 11 22 23 11 22 23 11 22 23 1 24 25 1 24 25 1 24 25 9 12 9 12 2 13 2 13 16 26 16 26 17 27 17 27 18 28 18 28 19 29 19 29 17 30 17 30 16 31 16 31 20 32 20 32 20 33 20 33 13 31 13 31 19 34 19 34 18 34 18 34 -47.6319 78.9608 -163.0257 25.1252 -156.0007 45.0814 -79.8164 158.006 -141.1025 93.9997 -28.1778 162.4372 -17.4857 -11.2347 168.8423 156.3981 -23.6204 -30.0009 149.9805 55.0165 178.5684 -65.1455 -178.8435 -55.2915 60.9945 -58.4516 65.1004 -178.6136 61.0343 -60.1645 -179.7476 -63.2786 175.5226 55.9395 -177.2439 61.5573 -58.0258 173.0147 -3.9271 -7.0552 176.003 3.1862 -175.6536 -179.8491 1.3111 176.5977 -2.8622 -0.3359 -179.7958 179.6836 0.3708 -1.4152 179.272 179.9819 -2.7855 0.0006 177.2332 -179.9763 -0.4575 0.005 179.5238 -0.5337 -179.9797 178.9405 -0.5054 0.54 -179.4803 179.8588 -0.1615 -0.0063 179.3813 -177.3717 2.0159 -0.0048 179.919 -179.5531 0.3707 0.4312 -179.5485 179.8771 -0.1026 0.0065 179.8807 -179.3815 0.4927 -0.0009 -179.8751 -179.9248 0.201 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 196 204 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 34 34 34 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= 11628 NPrTT= 59114 LenC2= 10359 LenP2D= 33572. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 6.38D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00374 0.00454 0.01066 0.01196 0.01375 0.01713 0.01845 0.01980 0.02042 0.02120 0.02129 0.02137 0.02154 0.02156 0.02157 0.02158 0.02161 0.02162 0.02165 0.02166 0.02171 0.02183 0.02202 0.02497 0.03682 0.04135 0.04541 0.04822 0.05098 0.05817 0.07562 0.08018 0.08448 0.11969 0.13896 0.14846 0.15956 0.15998 0.15999 0.16000 0.16000 0.16005 0.16006 0.16023 0.16098 0.16964 0.17828 0.19659 0.21616 0.21811 0.22026 0.22045 0.22427 0.22847 0.23326 0.23772 0.24453 0.24717 0.24887 0.25812 0.29200 0.30431 0.30776 0.33996 0.34102 0.34341 0.34373 0.34437 0.34752 0.35200 0.35224 0.35256 0.35260 0.35262 0.35267 0.35274 0.35449 0.35522 0.37315 0.38397 0.40389 0.41701 0.42027 0.42455 0.42621 0.45380 0.45869 0.46313 0.46409 0.46459 0.46525 0.46595 0.49114 0.50118 0.54527 0.89025 RFO step: Lambda=-2.76130626D-07. 1 2 0.00121566 0.00000086 0.00000075 0.00000025 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 3.59539 2.79886 2.65920 2.39449 2.80105 2.67739 2.72855 2.92315 2.07836 2.88319 2.08779 2.09486 2.82570 2.68236 2.67858 2.66401 2.68571 2.68668 2.07792 2.07732 2.66053 2.06894 2.66623 2.06741 2.66312 2.06093 2.66834 2.06899 2.68230 2.06828 2.07012 2.67284 2.07032 2.66734 2.07019 2.06948 1.98086 2.05777 2.06721 2.15308 1.94756 1.91294 1.80544 1.96094 1.89795 1.93301 1.97280 1.90355 1.90471 1.92378 1.89194 1.86379 2.15398 2.12715 2.00005 2.11224 2.09113 2.07329 2.09820 2.06449 2.12014 2.10680 2.09642 2.07960 1.92412 1.83345 1.82809 1.96722 1.96186 1.93948 2.10189 2.05449 2.12644 2.07350 2.08421 2.12545 2.09383 2.09337 2.09587 2.09851 2.11940 2.06521 2.09069 2.09734 2.09504 2.10618 2.08328 2.09372 2.11114 2.07706 2.09498 2.10513 2.07919 2.09883 2.07809 2.10280 2.10229 -0.87828 1.30523 -2.91574 0.41296 -2.75730 0.85193 -1.30463 2.83240 -2.39452 1.73211 -0.41405 2.88756 -0.32112 -0.14362 2.93089 2.72627 -0.38619 -0.52630 2.64442 1.12925 -3.00748 -0.97736 -2.97818 -0.83172 1.19840 -0.85185 1.29461 -2.95845 1.18010 -0.86237 -3.07065 -0.95510 -2.99756 1.07734 -2.98924 1.25148 -0.95680 2.89556 -0.12201 -0.18008 3.08553 0.12897 -2.98301 -3.13540 0.03580 3.01159 -0.10137 -0.00874 -3.12171 3.13659 0.00386 -0.03405 3.11640 -3.10695 0.05092 0.00579 -3.11952 3.10047 -0.05324 -0.01245 3.11703 -0.01902 3.13918 3.09274 -0.03224 0.00539 -3.13136 3.13791 0.00116 0.00236 3.14040 3.12765 -0.01749 0.01106 -3.13891 -3.11879 0.01442 0.02086 -3.12560 -3.13732 -0.00059 -0.00389 3.14084 3.14130 0.00283 -0.00284 3.13563 -3.13595 0.00251 0.00007 0.00002 -0.00004 -0.00006 -0.00004 -0.00004 0.00001 0.00001 0.00000 0.00004 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00000 -0.00006 -0.00003 -0.00001 -0.00003 0.00002 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 -0.00003 -0.00001 -0.00006 -0.00001 0.00000 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00004 0.00003 0.00008 -0.00011 0.00002 -0.00009 0.00002 0.00002 0.00000 0.00003 0.00007 -0.00001 -0.00006 -0.00001 -0.00001 0.00002 -0.00005 0.00008 -0.00003 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00003 -0.00010 0.00006 0.00004 0.00005 -0.00001 -0.00003 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00008 0.00003 -0.00002 0.00007 0.00002 -0.00001 0.00003 -0.00002 0.00003 0.00001 0.00002 0.00001 0.00002 0.00000 0.00002 0.00000 -0.00003 -0.00001 -0.00003 0.00000 0.00003 0.00001 0.00004 0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00003 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00003 -0.00012 0.00004 0.00000 0.00009 -0.00005 -0.00008 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0.00035 0.00108 0.00071 -0.00060 0.00021 -0.00063 0.00019 0.00032 0.00054 0.00034 0.00057 -0.00019 0.00016 -0.00002 -0.00075 -0.00039 -0.00057 -0.00034 0.00002 -0.00016 0.00129 0.00118 0.00090 0.00089 0.00078 0.00050 0.00089 0.00078 0.00050 0.00007 0.00050 -0.00071 -0.00029 0.00055 0.00037 0.00013 -0.00005 -0.00028 -0.00035 0.00014 0.00008 -0.00024 -0.00007 -0.00007 0.00010 0.00007 0.00006 -0.00015 -0.00016 -0.00009 0.00025 0.00014 0.00048 -0.00012 0.00000 -0.00005 0.00007 0.00010 0.00013 -0.00008 -0.00005 0.00014 -0.00005 0.00016 -0.00004 -0.00011 0.00024 -0.00044 -0.00008 0.00000 -0.00004 -0.00012 -0.00016 -0.00011 -0.00013 0.00008 0.00007 0.00010 0.00011 -0.00026 -0.00024 3.59580 2.79903 2.65913 2.39441 2.80084 2.67732 2.72862 2.92317 2.07833 2.88324 2.08782 2.09485 2.82576 2.68238 2.67851 2.66401 2.68559 2.68660 2.07790 2.07726 2.66057 2.06893 2.66622 2.06739 2.66310 2.06096 2.66830 2.06899 2.68222 2.06826 2.07013 2.67281 2.07032 2.66735 2.07018 2.06947 1.98064 2.05791 2.06738 2.15278 1.94739 1.91248 1.80571 1.96095 1.89818 1.93316 1.97299 1.90371 1.90430 1.92387 1.89193 1.86376 2.15391 2.12745 1.99986 2.11217 2.09113 2.07331 2.09826 2.06452 2.12004 2.10656 2.09651 2.07975 1.92413 1.83346 1.82777 1.96736 1.96188 1.93958 2.10193 2.05449 2.12640 2.07356 2.08415 2.12543 2.09378 2.09339 2.09589 2.09842 2.11935 2.06536 2.09064 2.09738 2.09504 2.10618 2.08329 2.09370 2.11109 2.07708 2.09501 2.10512 2.07919 2.09885 2.07814 2.10275 2.10228 -0.87868 1.30438 -2.91648 0.41298 -2.75712 0.85228 -1.30355 2.83312 -2.39417 1.73318 -0.41334 2.88696 -0.32091 -0.14424 2.93107 2.72659 -0.38565 -0.52595 2.64499 1.12905 -3.00732 -0.97738 -2.97892 -0.83211 1.19783 -0.85219 1.29463 -2.95862 1.18138 -0.86119 -3.06975 -0.95421 -2.99678 1.07785 -2.98835 1.25226 -0.95629 2.89564 -0.12151 -0.18079 3.08525 0.12952 -2.98264 -3.13527 0.03575 3.01131 -0.10172 -0.00860 -3.12163 3.13635 0.00379 -0.03413 3.11650 -3.10688 0.05098 0.00564 -3.11969 3.10038 -0.05299 -0.01231 3.11751 -0.01913 3.13918 3.09270 -0.03217 0.00549 -3.13123 3.13782 0.00111 0.00250 3.14035 3.12781 -0.01754 0.01095 -3.13867 -3.11923 0.01434 0.02086 -3.12564 -3.13744 -0.00075 -0.00400 3.14070 3.14138 0.00290 -0.00274 3.13574 -3.13621 0.00227 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000108 0.000026 0.007108 0.001216 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.924044e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 3 4 4 4 5 5 6 6 6 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 11 5 9 7 5 7 10 6 21 11 22 23 8 9 12 13 14 15 24 25 16 26 17 27 18 28 19 29 17 30 31 20 32 20 33 34 1.9026 1.4811 1.4072 1.2671 1.4823 1.4168 1.4439 1.5469 1.0998 1.5257 1.1048 1.1086 1.4953 1.4194 1.4174 1.4097 1.4212 1.4217 1.0996 1.0993 1.4079 1.0948 1.4109 1.094 1.4093 1.0906 1.412 1.0949 1.4194 1.0945 1.0955 1.4144 1.0956 1.4115 1.0955 1.0951 -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 = 0.0|-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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 5 5 5 7 2 2 2 4 4 6 5 5 5 11 11 22 3 3 4 7 7 9 2 2 8 4 4 14 1 1 1 6 6 24 8 8 16 9 9 17 10 10 18 10 10 19 12 12 17 13 13 16 14 14 20 15 15 20 18 18 19 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 9 7 10 10 4 6 21 6 21 21 11 22 23 22 23 23 4 8 8 9 12 12 8 13 13 14 15 15 6 24 25 24 25 25 16 26 26 17 27 27 18 28 28 19 29 29 17 30 30 16 31 31 20 32 32 20 33 33 19 34 34 113.4946 117.9016 118.4425 123.3626 111.5867 109.6033 103.4442 112.3535 108.7448 110.7531 113.0331 109.0656 109.1319 110.2247 108.4002 106.7875 123.4138 121.8767 114.5943 121.0224 119.813 118.7905 120.2178 118.2863 121.4748 120.7109 120.1161 119.1524 110.2437 105.049 104.7418 112.7133 112.4066 111.124 120.4292 117.7137 121.836 118.8027 119.4162 121.7792 119.9674 119.9412 120.0847 120.2359 121.4326 118.328 119.7878 120.1687 120.0367 120.6751 119.3631 119.9613 120.9596 119.0065 120.0336 120.6153 119.1286 120.2543 119.0657 120.4816 120.4525 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 9 9 9 5 5 7 7 7 10 10 10 5 5 10 10 5 5 7 7 2 2 2 4 4 4 21 21 21 5 5 5 22 22 22 23 23 23 3 3 4 4 7 7 12 12 7 7 9 9 2 2 8 8 4 4 15 15 4 4 14 14 8 8 26 26 9 9 27 27 10 10 28 28 10 10 29 29 12 12 30 30 14 14 32 32 15 15 33 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 5 5 5 9 9 5 5 5 5 5 5 7 7 7 7 10 10 10 10 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 20 20 20 4 6 21 8 13 2 6 21 2 6 21 3 8 3 8 14 15 14 15 11 22 23 11 22 23 11 22 23 1 24 25 1 24 25 1 24 25 9 12 9 12 2 13 2 13 16 26 16 26 17 27 17 27 18 28 18 28 19 29 19 29 17 30 17 30 16 31 16 31 20 32 20 32 20 33 20 33 13 31 13 31 19 34 19 34 18 34 18 -50.3216 74.784 -167.0597 23.661 -157.9818 48.8119 -74.7497 162.2844 -137.196 99.2424 -23.7235 165.4451 -18.3988 -8.2286 167.9275 156.2038 -22.1273 -30.1547 151.5142 64.701 -172.316 -55.9986 -170.637 -47.654 68.6634 -48.8073 74.1757 -169.5069 67.6145 -49.4103 -175.9353 -54.7229 -171.7478 61.7273 -171.2706 71.7046 -54.8204 165.9035 -6.9905 -10.3181 176.7879 7.3896 -170.9141 -179.6452 2.0511 172.5514 -5.8083 -0.5009 -178.8606 179.7134 0.221 -1.9512 178.5565 -178.0151 2.9176 0.3319 -178.7354 177.6437 -3.0503 -0.7134 178.5926 -1.0896 179.8618 177.2012 -1.8474 0.309 -179.4135 179.7888 0.0663 0.1353 179.9316 179.2013 -1.0024 0.6339 -179.8464 -178.6934 0.8263 1.1952 -179.0839 -179.7549 -0.0341 -0.2227 179.9566 179.983 0.1623 -0.1626 179.6581 -179.6769 -DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 273.62969999999984 AuxInfo=1/0/N:20,18,19,16,17,14,15,12,13,6,11,10,8,9,5,7,1,4,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,16.3,19.1/rA:34ClOO1NCCC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s2s4;s5;s3s4;s7;s2s8;s4;s1s6;s8;s9;s10;s10;s12;s13s16;s14;s15;s18s19;s5;s6;s6;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.680018 0.000000 6.714223 4.081670 0.000000 4.534466 2.416327 2.355372 0.000000 3.202991 1.439894 3.623815 1.471388 0.000000 2.741549 2.433185 4.231257 2.504467 1.531862 0.000000 5.615699 2.859491 1.227375 1.404460 2.470396 3.223874 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2.164168 3.913346 8.596119 9.109724 1.095567 3.431675 2.179901 5.806074 6.463582 7.303566 8.593143 8.885549 7.060711 9.105270 2.487305 5.007673 9.329831 10.157901 0.000000 4.985692 6.240136 6.196920 4.648785 4.924845 5.336438 5.884208 7.090685 7.226277 3.443461 5.954243 8.362063 8.562011 3.920655 2.167919 9.541237 9.624710 3.433537 1.095498 2.179585 4.305083 4.682854 6.258252 6.669492 6.581123 8.505516 8.860752 5.011158 2.464862 10.510382 10.645785 4.344788 0.000000 7.240964 7.389122 6.172924 5.385337 6.214428 6.941155 6.292024 7.690524 8.125149 3.941969 7.891628 8.778336 9.493655 3.448858 3.445998 10.062786 10.375631 2.184326 2.181388 1.095120 5.785279 6.342701 7.668549 8.523457 8.598238 8.694562 9.951413 4.346211 4.331302 10.924645 11.432756 2.518265 2.518483 0.000000 0.3943879 0.2485442 0.1630666 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 229 229 229 229 229 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 11628 NPrTT= 59114 LenC2= 10327 LenP2D= 33341. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 6.87D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 228 228 228 228 228 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1281.85825969434 -1281.75781243080 0.100447263541 -1282.05710917533 -0.299296744532 -1282.14477616583 -0.087666990502 -1282.19792981915 -0.053153653314 -1282.20158486549 -0.003655046344 -1282.20238377345 -0.000798907960 -1282.20246847742 -0.000084703969 -1282.20247407332 -0.000005595898 -1282.20256734517 -0.000093271852 -1282.20256713933 0.000000205844 -1282.20256770414 -0.000000564813 -1282.20256786030 -0.000000156163 -1282.20256792805 -0.000000067744 -1282.20256793136 -0.000000003316 -1282.20256793144 -0.000000000074 -1282.20256793147 -0.000000000031 -1282.20256793145 0.000000000014 -1282.20256793 18 1.278115840511e+03 -6.271778344238e+03 2.079863103659e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 939524096 MDV= 548272998 LenX= 548272998 LenY= 548216861 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.19222008e-01 -5.72905938e-01 3.16911832e-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 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.025866588 -0.024486091 -0.022786474 0.007201543 -0.013477293 -0.015049324 0.030723569 0.047922690 0.020040578 0.008949131 0.007248629 -0.001668058 0.018641927 -0.004756176 -0.000258895 -0.004073563 -0.001439544 0.004526382 -0.024941070 -0.030794984 -0.008150552 0.011834770 -0.002329454 0.003949298 -0.027097785 0.001742550 -0.002745178 -0.030326009 -0.005034004 0.003731561 -0.024430285 0.015990655 0.021260456 -0.007556074 0.007250377 0.004090323 -0.009872132 -0.009271221 -0.007451929 0.002710861 0.020031892 -0.008693910 0.007523318 -0.015244752 0.003177843 -0.004093587 0.012481676 0.006881084 -0.007219760 -0.004856142 -0.004952470 0.001660889 0.005336357 -0.001264850 0.006359245 -0.004732025 -0.000368789 0.015971950 0.000674242 0.000480458 0.003903024 -0.004105276 -0.000875012 0.006880722 0.001087368 0.000303972 -0.005108371 0.005229785 0.002552989 -0.002607646 0.001560982 -0.003880155 0.000134331 -0.002019872 0.004705960 0.007679392 0.002203465 0.001958378 0.001648649 -0.005326664 -0.003149306 -0.006141554 0.000856697 0.002391627 -0.005734589 -0.005148112 0.001327936 -0.003819137 0.004033765 0.002195267 -0.005757363 -0.001821015 -0.001646612 0.001361743 0.005704421 -0.001422835 0.003128751 -0.005236826 0.000856972 0.006598520 0.000723897 -0.000066734 0.047922690 0.011572726 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1282.22178242412 -1282.22181691881 -0.000034494687 -1282.22181571238 0.000001206434 -1282.22181721780 -0.000001505426 -1282.22181730070 -0.000000082892 -1282.22181732608 -0.000000025383 -1282.22181732708 -0.000000001002 -1282.22181732721 -0.000000000133 -1282.22181732719 0.000000000027 -1282.22181733 9 1.276848599654e+03 -6.225564746012e+03 2.057562415210e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 939524096 MDV= 548272998 LenX= 548272998 LenY= 548216861 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= 27966 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 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 -100.698273 -18.816558 -18.746676 -14.057646 -10.018758 -10.017104 -9.986759 -9.972125 -9.959552 -9.934351 -9.933744 -9.929557 -9.924424 -9.923881 -9.919621 -9.912960 -9.911587 -9.909172 -9.907620 -9.906265 -9.176924 -7.002436 -6.989383 -6.988855 -1.004573 -0.958781 -0.878411 -0.798471 -0.787251 -0.777087 -0.724669 -0.714469 -0.691674 -0.681898 -0.679455 -0.637318 -0.608477 -0.580385 -0.562408 -0.554786 -0.548569 -0.513668 -0.504750 -0.486860 -0.459360 -0.455094 -0.444411 -0.439706 -0.417163 -0.413447 -0.403823 -0.401313 -0.394788 -0.388573 -0.382135 -0.379304 -0.370190 -0.363351 -0.358014 -0.344297 -0.340487 -0.336457 -0.328631 -0.322807 -0.311929 -0.303543 -0.296270 -0.270726 -0.264563 -0.261677 -0.243931 -0.231635 -0.219281 -0.215760 -0.202324 -0.092199 -0.050300 -0.042841 -0.040031 -0.037556 -0.000628 0.035301 0.064560 0.084339 0.089622 0.089998 0.098142 0.105420 0.108725 0.117975 0.125323 0.127461 0.130256 0.132041 0.138071 0.138621 0.145670 0.156323 0.159972 0.167352 0.172171 0.182045 0.194610 0.199358 0.207928 0.221194 0.222324 0.226340 0.240810 0.247284 0.253712 0.257940 0.266544 0.273976 0.278715 0.280575 0.289173 0.291093 0.300963 0.307533 0.322100 0.328624 0.332866 0.336544 0.341051 0.344514 0.349901 0.354035 0.365286 0.366202 0.371643 0.375515 0.378450 0.385973 0.391470 0.398441 0.402482 0.407937 0.411978 0.416335 0.418062 0.423168 0.431734 0.432148 0.452546 0.460926 0.473421 0.480548 0.488796 0.509486 0.519093 0.524167 0.533696 0.552582 0.562252 0.584825 0.599061 0.604954 0.612637 0.621643 0.625896 0.634325 0.640348 0.659023 0.669619 0.684086 0.689717 0.697435 0.709798 0.737418 0.742474 0.752863 0.822885 0.837728 0.846296 0.874223 0.879433 0.889630 0.905735 0.909127 0.924056 0.940427 0.947846 0.959836 0.977929 1.000047 1.009996 1.015981 1.027370 1.040176 1.050417 1.057950 1.084725 1.110187 1.122600 1.131997 1.137683 1.160314 1.169228 1.188688 1.196189 1.219100 1.263506 1.280007 1.303494 1.324509 1.372066 1.455548 1.493888 1.536826 1.693776 1.796982 5.895931 5.912408 5.926779 8.651566 22.265092 22.328925 22.453328 22.495331 22.544451 22.552824 22.554954 22.562693 22.569726 22.624523 22.631908 22.653559 22.668572 22.679848 22.761827 22.772099 31.538190 41.547983 41.568638 217.523483 137.017148 29.115469 29.117116 22.044851 15.959772 15.956414 15.954551 15.958019 15.957083 15.955821 15.952127 15.956185 15.954242 15.954523 15.955767 15.954346 15.955631 15.955699 15.956037 15.954405 21.398331 20.480116 20.496938 20.497775 2.388754 2.502469 2.135947 1.617905 2.066645 1.611100 2.050187 1.645516 1.799838 1.620878 1.743523 1.800301 1.657093 1.607156 1.565022 1.588035 1.548848 1.559470 1.394042 1.303283 1.169285 1.336184 1.441513 1.281803 1.390706 1.336057 1.436826 1.288407 1.463801 1.408972 1.391297 1.287352 1.596251 1.944773 1.394821 1.625416 1.589392 1.492985 1.207566 1.418135 1.517902 1.674155 1.698937 1.953092 2.113664 2.039714 1.381161 1.222278 1.716767 2.301184 1.639526 1.731928 1.615243 1.859957 1.712021 1.690095 1.903964 2.191788 1.617685 1.404286 1.563595 1.431423 1.533649 1.657387 1.684809 1.706753 1.255902 1.332182 1.219707 1.375134 1.366840 1.335851 1.572993 1.640222 1.604705 1.485163 2.119058 1.554561 1.329458 1.609716 1.637847 1.237049 1.207981 1.305834 1.333855 1.475656 1.572092 1.368103 1.492055 1.512248 1.604828 1.497361 1.429716 1.408189 1.753700 1.545235 1.754215 1.592129 1.661197 1.387647 2.151236 1.463786 1.803906 1.652595 1.922864 1.760344 2.038160 1.795046 1.987760 1.802473 1.774794 1.847571 1.708988 1.850583 1.617529 1.851755 1.883108 2.156422 2.094618 2.190590 2.112214 1.887668 2.147648 1.990131 1.980648 1.772144 1.992863 2.209959 2.253822 2.230813 2.151137 2.231822 2.791158 3.118962 2.290779 3.290237 2.055942 2.216443 2.242466 1.996077 2.065292 2.625847 2.912499 2.755582 2.987753 2.820895 2.650610 2.699402 2.581498 2.668111 2.668850 2.759178 2.845911 2.843171 2.873447 3.048735 2.830190 2.965752 2.974689 2.924634 2.940093 2.948081 2.946021 2.976149 3.043168 2.898460 2.983998 2.933340 2.805049 2.793095 2.814869 2.644998 2.799151 2.727493 2.744215 2.694509 2.814719 2.743389 2.992019 2.798831 2.805683 2.777405 2.877592 2.901912 3.005876 4.161697 5.186764 5.419908 16.520628 16.557305 16.525896 34.757731 57.408879 57.409217 57.410744 57.408476 57.400652 57.405482 57.405732 57.405253 57.402477 57.380625 57.391694 57.397103 57.395656 57.396782 57.383105 57.381628 80.072070 105.842978 105.841968 561.710806 1.276848599654D+03 PT2636.300S 2017-04-30T17:42:22.000+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 33 34 Cl O O N C C C C C C C C C C C C C C C C H H H H H H 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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|33 H 1S|2S|34 H 1S|2S 0.74383 1.22404 0.97394 1.01244 1.08050 0.92980 1.78934 1.79722 1.80083 0.22878 0.22824 0.22802 0.74814 0.84696 0.89295 0.71174 0.89457 0.94276 1.13236 0.85929 0.94657 0.92213 1.02296 1.20406 1.19506 0.20427 0.37814 0.37654 1.13252 0.85917 0.97300 0.86598 1.29878 1.05863 1.01869 0.41988 0.26517 0.35368 1.15918 0.83099 0.81359 0.76124 0.96168 0.96451 1.15794 0.12384 0.08482 0.40587 1.17450 0.81396 0.75011 0.60683 0.79553 0.83364 0.88333 0.09615 0.03308 0.13205 1.17426 0.81419 0.72801 0.60093 0.94167 0.85697 0.88149 0.25389 0.02219 0.11443 1.17449 0.81396 0.78644 0.22837 0.90138 0.83401 0.76338 0.11542 0.09094 0.16041 1.17426 0.81388 0.74571 0.45425 0.90112 0.88395 0.85392 -0.01472 -0.01877 0.11388 1.17443 0.81380 0.77239 0.33269 0.87436 0.82850 0.83515 -0.05481 0.07487 0.13027 1.17439 0.81409 0.76418 0.31297 0.79677 0.95338 0.81893 -0.11730 -0.17420 0.19217 1.17446 0.81408 0.73180 0.78767 0.77703 0.85182 0.95135 0.12310 0.11059 0.26138 1.17440 0.81400 0.75565 0.57058 0.91685 0.88248 0.80437 0.02228 0.18308 0.20879 1.17433 0.81409 0.74948 0.54367 0.89498 0.89518 0.84269 0.05110 0.17894 0.22192 1.17436 0.81406 0.75472 0.54157 0.93391 0.92513 0.76112 0.06506 0.14601 0.22244 1.17434 0.81407 0.74911 0.55009 0.91883 0.92282 0.78907 0.03420 0.16944 0.25892 1.17438 0.81417 0.75187 0.53805 0.92327 0.87442 0.81678 0.06997 0.12360 0.16367 1.17445 0.81413 0.75932 0.52757 0.93758 0.85367 0.80130 0.13488 0.04200 0.15253 1.17442 0.81412 0.75595 0.53279 0.91499 0.93105 0.75790 -0.00595 0.10770 0.24296 1.17441 0.81412 0.75461 0.53614 0.91803 0.92730 0.76012 0.05026 0.07177 0.23299 1.17441 0.81417 0.75481 0.53435 0.93809 0.90312 0.76504 0.14442 -0.01761 0.23762 0.51302 0.20608 0.50770 0.22171 0.50638 0.24386 0.50788 0.20541 0.51066 0.21415 0.50933 0.21415 0.51086 0.23217 0.51082 0.20843 0.51587 0.23425 0.51478 0.24915 0.51494 0.24931 0.51556 0.25554 0.51581 0.25517 0.51554 0.25315 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 Cl O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.074111 -0.241376 -0.245500 -0.263669 -0.119176 -0.388031 0.131195 0.092507 0.218364 0.464606 -0.583283 -0.332480 -0.366398 -0.338398 -0.380889 -0.250175 -0.197429 -0.225918 -0.239746 -0.248413 0.280908 0.270587 0.249760 0.286713 0.275183 0.276526 0.256969 0.280749 0.249875 0.236074 0.235751 0.228895 0.229023 0.231308 0.00000 -9.12577309e-01 -5.72229083e-01 2.00244728e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3195 -1.4545 0.5090 2.7847 -101.4617 -129.6937 -126.8601 2.5829 -2.6848 -6.2797 17.8768 -10.3552 -7.5216 2.5829 -2.6848 -6.2797 -35.9293 139.3754 -10.2642 -24.4943 50.2600 -21.1081 -20.1133 22.1590 -5.0744 -11.6854 -4488.9942 -3289.5148 -426.1225 80.7642 34.4488 220.7917 30.9409 14.7355 52.4292 -1259.3835 -1007.1831 -571.0345 38.6613 -57.8733 50.8594 0 -1282.2218173 8.227E-9 3.782E-5 13.2909501,-7.6988583,-5.5920918,1.9203409,-1.9961125,-4.6687946 C01 [X(C16H14Cl1N1O2)] -0.9125773 -0.5722291 0.2002447 @ 0.000049327 -0.000055957 0.000001651 -0.000080454 0.000005641 0.000021642 0.000029516 -0.000081399 -0.000002647 -0.000120114 -0.000047464 -0.000009652 0.000151987 0.000064675 -0.000004408 -0.000040433 -0.000008228 0.000012774 0.000037182 0.000151088 -0.000046667 -0.000027451 -0.000037561 0.000054291 0.000054149 -0.000048831 -0.000013068 0.000093639 0.000030239 0.000032522 -0.000107494 0.000014798 0.000022753 0.000026084 -0.000022004 -0.000016410 -0.000017864 0.000039392 0.000006053 -0.000034893 -0.000046255 -0.000008678 0.000028491 -0.000004311 0.000004351 -0.000046510 -0.000023646 -0.000017237 0.000030088 0.000024833 0.000026265 0.000011499 -0.000008370 0.000009903 -0.000019207 0.000011392 0.000014913 -0.000022882 0.000012126 -0.000013043 0.000005270 -0.000010180 0.000012100 -0.000001959 0.000011274 0.000000947 0.000000025 0.000018597 -0.000029610 0.000010936 -0.000002245 0.000009288 0.000026627 0.000010448 -0.000016430 0.000004298 -0.000008362 -0.000003855 0.000007671 0.000002499 0.000010992 -0.000017030 0.000006100 -0.000002308 -0.000012859 0.000011960 -0.000026084 0.000005844 -0.000007318 -0.000010376 -0.000002894 -0.000003260 0.000004674 -0.000003658 -0.000003518 -0.000009758 -0.000006992 0.000001733 -0.000010016 -0.000009940 0.000002116 -0.000004870 273.62969999999984 AuxInfo=1/0/N:20,18,19,16,17,14,15,12,13,6,11,10,8,9,5,7,1,4,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,16.3,19.1/rA:34ClOO1NCCC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s2s4;s5;s3s4;s7;s2s8;s4;s1s6;s8;s9;s10;s10;s12;s13s16;s14;s15;s18s19;s5;s6;s6;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2108 CBGUSER 000030407 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C16H14ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 273.62969999999984 0 1 AuxInfo=1/0/N:20,18,19,16,17,14,15,12,13,6,11,10,8,9,5,7,1,4,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,16.3,19.1/rA:34ClOO1NCCC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s2s4;s5;s3s4;s7;s2s8;s4;s1s6;s8;s9;s10;s10;s12;s13s16;s14;s15;s18s19;s5;s6;s6;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27482.inp" -scrdir="/scratch/" chk=000030407-Freq.chk nprocshared=8 mem=21GB #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 000030407 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000152 0.000055 0.039561 0.011764 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.511968e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1608.9318667539 236 548 236 75 75 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 34 34 34 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 0 273.62969999999984 AuxInfo=1/0/N:20,18,19,16,17,14,15,12,13,6,11,10,8,9,5,7,1,4,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,16.3,19.1/rA:34ClOO1NCCC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s2s4;s5;s3s4;s7;s2s8;s4;s1s6;s8;s9;s10;s10;s12;s13s16;s14;s15;s18s19;s5;s6;s6;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.057840 0.000000 6.733632 4.160096 0.000000 4.547233 2.450735 2.364354 0.000000 3.325284 1.481093 3.660982 1.482254 0.000000 2.820733 2.474621 4.241315 2.516724 1.546865 0.000000 5.675657 2.903502 1.267110 1.416817 2.483935 3.185042 0.000000 5.877275 2.450624 2.417155 2.450863 2.766333 3.308268 1.495296 0.000000 5.214596 1.407186 3.682820 2.826402 2.415693 3.059548 2.537417 1.419444 0.000000 4.857792 3.666705 2.916916 1.443886 2.514070 3.442377 2.518374 3.812696 4.231730 0.000000 1.902597 3.036001 5.735705 3.870394 2.562701 1.525720 4.617994 4.486730 3.832644 4.691299 0.000000 7.160768 3.733710 2.876701 3.757426 4.164180 4.494649 2.520427 1.417442 2.441708 5.022730 5.616891 0.000000 6.043373 2.418188 4.860706 4.234331 3.690307 4.133893 3.833086 2.468146 1.409733 5.628354 4.557612 2.838770 0.000000 6.253276 4.715801 2.877615 2.490118 3.791512 4.786369 3.014742 4.414697 5.064637 1.421218 6.090151 5.403974 6.413493 0.000000 4.124210 4.251272 4.229245 2.483172 2.905076 3.524116 3.754115 4.923107 5.110403 1.421732 4.472775 6.207495 6.477695 2.451486 0.000000 7.780371 4.221389 4.272045 4.902043 5.009321 5.272171 3.813104 2.452090 2.814299 6.244920 6.123556 1.407893 2.459431 6.687541 7.373734 0.000000 7.290442 3.704796 5.085668 5.086637 4.815399 5.122035 4.319181 2.831051 2.427880 6.491666 5.667629 2.445905 1.410911 7.111824 7.483948 1.419414 0.000000 6.910576 5.947257 4.162741 3.775587 4.932692 5.855362 4.407366 5.821242 6.425382 2.450871 7.060396 6.797036 7.776070 1.409261 2.817814 8.090167 8.511972 0.000000 5.082485 5.590552 5.189494 3.775817 4.297080 4.890328 4.944376 6.217300 6.464146 2.457021 5.737758 7.452161 7.831064 2.825217 1.412024 8.666145 8.826103 2.435702 0.000000 6.425707 6.328107 5.174143 4.290260 5.150204 5.912962 5.219086 6.605838 7.038078 2.846850 6.925488 7.716760 8.412680 2.457108 2.452784 8.991742 9.291878 1.414408 1.411494 0.000000 2.830777 2.039778 4.463750 2.110553 1.099821 2.192729 3.373482 3.778907 3.283340 2.577388 2.746982 5.192873 4.447790 3.875876 2.539938 5.999145 5.686789 4.797207 3.809721 4.784675 0.000000 2.950925 3.421577 4.251270 2.673832 2.174830 1.104811 3.427522 3.929987 3.978825 3.204759 2.171149 5.065442 5.143553 4.531286 3.049345 6.009562 6.042546 5.443010 4.304014 5.364984 2.615482 0.000000 3.798125 2.683916 3.977057 2.837544 2.178463 1.108553 2.984024 2.789753 2.725950 3.989250 2.150456 3.741217 3.667377 5.190147 4.348119 4.453657 4.424039 6.377165 5.723126 6.615794 3.092311 1.776784 0.000000 2.432153 2.683531 6.073953 4.209659 2.776163 2.198290 4.864468 4.448752 3.489933 5.181468 1.099589 5.536281 3.942942 6.534043 5.110288 5.824646 5.136336 7.578575 6.403128 7.536366 2.941901 3.102282 2.599306 0.000000 2.427481 4.002391 6.336739 4.700986 3.528142 2.194268 5.306160 5.127980 4.585286 5.504421 1.099268 6.101383 5.186172 6.893188 5.232173 6.548997 6.145395 7.839821 6.443157 7.660222 3.795734 2.553991 2.484533 1.813482 0.000000 7.814811 4.603314 2.539602 4.084449 4.781464 5.060497 2.692507 2.156668 3.422150 5.162697 6.320765 1.094837 3.932751 5.332172 6.409787 2.192485 3.451175 6.663878 7.553453 7.673971 5.808471 5.434157 4.301631 6.382412 6.748832 0.000000 5.908795 2.629518 5.806392 4.849749 4.039806 4.477738 4.699301 3.450608 2.167768 6.182017 4.558855 3.932588 1.094025 7.054274 6.876502 3.460734 2.193945 8.362439 8.215499 8.889070 4.594047 5.557930 4.177315 3.730674 5.205855 5.026262 0.000000 6.970173 4.809833 2.310907 2.719707 4.139432 5.180469 2.729873 4.051288 4.877060 2.180938 6.560906 4.832012 6.142650 1.090599 3.441893 6.110326 6.664311 2.171704 3.915726 3.442700 4.423997 5.058962 5.385089 6.908479 7.359662 4.654133 6.880721 0.000000 3.067729 3.994590 4.754175 2.735950 2.598048 2.891860 4.067743 5.011617 4.989054 2.200812 3.585493 6.344259 6.288344 3.455568 1.094863 7.407217 7.379622 3.912126 2.158639 3.430710 2.113486 2.398744 3.864855 4.298017 4.306914 6.667744 6.579515 4.364646 0.000000 8.817622 5.315807 4.940170 5.880483 6.072038 6.263579 4.690886 3.444144 3.908758 7.178592 7.114182 2.174589 3.448216 7.516439 8.347735 1.094488 2.183550 8.900755 9.612586 9.869084 7.076953 6.948285 5.377879 6.827870 7.457976 2.535671 4.365374 6.853280 8.416005 0.000000 8.042986 4.584428 6.156742 6.153275 5.788792 6.039982 5.413658 3.926500 3.420340 7.557792 6.411046 3.438002 2.169435 8.178681 8.521113 2.183544 1.095462 9.573690 9.868470 10.351310 6.605736 6.999871 5.335333 5.767723 6.823255 4.360972 2.524347 7.715184 8.374315 2.514355 0.000000 7.999384 6.805284 4.617054 4.651466 5.894759 6.857202 5.070225 6.467164 7.167511 3.437734 8.105143 7.303305 8.475260 2.164167 3.913345 8.596119 9.109724 1.095567 3.431675 2.179901 5.806074 6.463582 7.303566 8.593143 8.885548 7.060710 9.105270 2.487304 5.007673 9.329831 10.157900 0.000000 4.985692 6.240137 6.196920 4.648784 4.924845 5.336439 5.884208 7.090686 7.226277 3.443462 5.954243 8.362063 8.562012 3.920655 2.167919 9.541237 9.624710 3.433537 1.095497 2.179585 4.305084 4.682855 6.258253 6.669492 6.581124 8.505516 8.860753 5.011159 2.464862 10.510382 10.645786 4.344787 0.000000 7.240964 7.389122 6.172923 5.385336 6.214428 6.941155 6.292024 7.690524 8.125148 3.941968 7.891628 8.778335 9.493655 3.448857 3.445998 10.062786 10.375631 2.184326 2.181388 1.095119 5.785279 6.342701 7.668549 8.523457 8.598238 8.694562 9.951413 4.346211 4.331302 10.924645 11.432756 2.518265 2.518483 0.000000 C16H14ClNO2 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 0 273.62969999999984 AuxInfo=1/0/N:20,18,19,16,17,14,15,12,13,6,11,10,8,9,5,7,1,4,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,16.3,19.1/rA:34ClOO1NCCC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s2s4;s5;s3s4;s7;s2s8;s4;s1s6;s8;s9;s10;s10;s12;s13s16;s14;s15;s18s19;s5;s6;s6;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3943879 0.2485442 0.1630666 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= 11628 NPrTT= 59114 LenC2= 10327 LenP2D= 33341. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 6.87D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 228 228 228 228 228 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1281.89123305853 -1281.72822227857 0.163010779961 -1282.07417986004 -0.345957581472 -1282.14926291656 -0.075083056522 -1282.21567496883 -0.066412052267 -1282.22056172272 -0.004886753887 -1282.22161411161 -0.001052388889 -1282.22173849053 -0.000124378929 -1282.22174949324 -0.000011002709 -1282.22183619499 -0.000086701751 -1282.22183541689 0.000000778107 -1282.22183659358 -0.000001176698 -1282.22183668934 -0.000000095756 -1282.22183680408 -0.000000114735 -1282.22183680883 -0.000000004751 -1282.22183680899 -0.000000000160 -1282.22183680899 -0.000000000006 -1282.22183680902 -0.000000000027 -1282.22183681 18 1.276848602634e+03 -6.225564506826e+03 2.057562200629e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907867. IVT= 189398 IEndB= 189398 NGot= 2818572288 MDV= 2427320330 LenX= 2427320330 LenY= 2427264193 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= 27966 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 2818571708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397728669. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.21D-14 1.00D-09 XBig12= 6.17D+02 1.25D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.21D-14 1.00D-09 XBig12= 1.48D+02 1.72D+00. 102 vectors produced by pass 2 Test12= 1.21D-14 1.00D-09 XBig12= 5.09D-01 7.78D-02. 102 vectors produced by pass 3 Test12= 1.21D-14 1.00D-09 XBig12= 2.82D-04 1.43D-03. 84 vectors produced by pass 4 Test12= 1.21D-14 1.00D-09 XBig12= 7.91D-08 2.01D-05. 12 vectors produced by pass 5 Test12= 1.21D-14 1.00D-09 XBig12= 6.50D-12 1.41D-07. 3 vectors produced by pass 6 Test12= 1.21D-14 1.00D-09 XBig12= 1.34D-15 2.34D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 507 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 295.231 -3.339 188.324 4.758 -16.532 106.502 514.871 -22.873 382.648 14.273 -71.383 202.692 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2263.100S Mon May 1 19:00:00 2017 -100.69828 -18.81658 -18.74669 -14.05765 -10.01875 -10.01711 -9.98677 -9.97213 -9.95954 -9.93435 -9.93374 -9.92955 -9.92442 -9.92389 -9.91963 -9.91295 -9.91158 -9.90916 -9.90761 -9.90625 -9.17693 -7.00244 -6.98939 -6.98886 -1.00458 -0.95879 -0.87841 -0.79848 -0.78726 -0.77708 -0.72467 -0.71447 -0.69167 -0.68189 -0.67945 -0.63732 -0.60848 -0.58039 -0.56241 -0.55478 -0.54857 -0.51367 -0.50475 -0.48686 -0.45936 -0.45509 -0.44441 -0.43971 -0.41716 -0.41345 -0.40382 -0.40131 -0.39479 -0.38857 -0.38214 -0.37930 -0.37019 -0.36335 -0.35802 -0.34430 -0.34049 -0.33646 -0.32862 -0.32280 -0.31193 -0.30354 -0.29628 -0.27073 -0.26457 -0.26168 -0.24393 -0.23163 -0.21928 -0.21577 -0.20233 -0.09220 -0.05029 -0.04284 -0.04003 -0.03756 -0.00063 0.03529 0.06456 0.08433 0.08962 0.08999 0.09814 0.10541 0.10872 0.11797 0.12532 0.12745 0.13026 0.13203 0.13806 0.13863 0.14567 0.15632 0.15997 0.16735 0.17217 0.18202 0.19459 0.19937 0.20791 0.22117 0.22234 0.22632 0.24081 0.24728 0.25370 0.25794 0.26657 0.27398 0.27871 0.28061 0.28916 0.29111 0.30095 0.30753 0.32210 0.32864 0.33288 0.33657 0.34106 0.34451 0.34988 0.35401 0.36528 0.36619 0.37163 0.37551 0.37845 0.38599 0.39145 0.39836 0.40252 0.40794 0.41204 0.41634 0.41811 0.42317 0.43172 0.43212 0.45255 0.46092 0.47342 0.48057 0.48880 0.50948 0.51910 0.52420 0.53365 0.55258 0.56225 0.58482 0.59900 0.60497 0.61265 0.62164 0.62583 0.63433 0.64032 0.65897 0.66957 0.68408 0.68971 0.69743 0.70979 0.73740 0.74246 0.75285 0.82288 0.83775 0.84631 0.87421 0.87945 0.88963 0.90574 0.90911 0.92408 0.94044 0.94784 0.95984 0.97792 1.00004 1.01000 1.01598 1.02735 1.04014 1.05042 1.05791 1.08472 1.11021 1.12261 1.13201 1.13769 1.16031 1.16922 1.18869 1.19620 1.21911 1.26351 1.27999 1.30349 1.32452 1.37208 1.45555 1.49389 1.53684 1.69375 1.79696 5.89589 5.91236 5.92679 8.65157 22.26509 22.32893 22.45333 22.49533 22.54446 22.55283 22.55496 22.56269 22.56972 22.62452 22.63192 22.65356 22.66857 22.67985 22.76183 22.77211 31.53819 41.54797 41.56862 217.52348 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 Cl O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.074094 -0.241317 -0.245508 -0.263809 -0.118414 -0.388397 0.131082 0.092546 0.218062 0.464718 -0.583272 -0.332449 -0.366304 -0.338494 -0.380788 -0.250177 -0.197450 -0.225915 -0.239761 -0.248451 0.280770 0.270633 0.249772 0.286745 0.275190 0.276509 0.256925 0.280706 0.249868 0.236080 0.235775 0.228871 0.229027 0.231321 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 Cl O O N C C C C C C C C C C C C C C C C -0.074094 -0.241317 -0.245508 -0.263809 0.162356 0.132007 0.131082 0.092546 0.218062 0.464718 -0.021337 -0.055940 -0.109380 -0.057788 -0.130920 -0.014096 0.038325 0.002956 -0.010734 -0.017130 0.00000 8.34488588e-01 6.88328993e-01 1.73377242e-01 2.95231292e+02 -3.33866723e+00 1.88323768e+02 4.75822723e+00 -1.65323623e+01 1.06502485e+02 -9.9973 -4.5126 -0.0012 0.0011 0.0012 5.6357 38.2198 39.0424 51.6208 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.1690 39.0238 51.6104 61.0619 85.6632 104.1863 134.1947 145.6704 196.9192 230.7277 263.2262 266.9691 295.8719 319.2684 369.4427 404.8050 415.0243 423.9066 443.6296 492.1463 518.5486 524.5632 533.6115 561.7928 594.3249 613.8361 622.9090 672.4651 681.3039 694.3113 715.4065 754.2546 762.9351 780.7195 804.8453 816.8686 833.8661 845.9070 879.4355 908.1294 917.5609 967.5654 968.0998 974.3985 985.9179 990.8504 994.5498 1013.5771 1023.7985 1029.2105 1050.4800 1085.6289 1095.6099 1103.7864 1140.3067 1152.3350 1164.3027 1176.5465 1199.3863 1206.0508 1208.0841 1223.6568 1273.0764 1280.5210 1300.0901 1324.0255 1342.6315 1355.3173 1378.8770 1391.7106 1403.6790 1439.0340 1445.3078 1446.0499 1448.6093 1463.8030 1488.7230 1569.8668 1589.5463 1600.9716 1610.0456 1619.9582 2991.9188 3058.8494 3069.7447 3097.8237 3129.8973 3138.7568 3139.0187 3150.9538 3151.5858 3152.7932 3165.7708 3166.8428 3175.8337 3201.2959 8.3549 6.4199 4.0199 5.9380 5.5808 5.2509 5.5690 4.9438 3.6861 4.8537 4.4495 6.0456 3.9862 6.4858 3.6279 2.8799 5.5395 3.4280 5.5783 4.0360 4.1032 4.2191 5.3068 5.8977 5.6001 6.1916 5.0434 6.3187 4.4839 2.0088 3.3794 2.4988 1.8519 1.6982 2.4656 5.0286 1.3131 4.8352 1.4601 1.4547 2.5463 1.3721 1.4106 2.5224 4.3577 1.4002 1.3334 2.2186 2.8129 2.2241 2.6754 2.3754 2.1151 1.8212 1.6061 1.8337 1.1568 1.0554 1.4064 1.7857 1.4028 2.6530 1.7646 1.5472 1.4267 1.3841 1.4960 1.3811 5.0100 5.5792 1.8695 1.1127 2.3947 1.8066 1.3346 2.4953 2.1894 8.3022 6.2108 8.4370 6.2859 7.1490 1.0638 1.0875 1.0657 1.0887 1.0850 1.0862 1.0892 1.0947 1.1113 1.0900 1.0950 1.1002 1.1004 1.0948 0.0072 0.0058 0.0063 0.0130 0.0241 0.0336 0.0591 0.0618 0.0842 0.1522 0.1816 0.2539 0.2056 0.3895 0.2917 0.2780 0.5622 0.3629 0.6468 0.5760 0.6501 0.6840 0.8903 1.0967 1.1655 1.3745 1.1530 1.6835 1.2263 0.5705 1.0191 0.8376 0.6351 0.6099 0.9410 1.9770 0.5379 2.0385 0.6653 0.7068 1.2631 0.7568 0.7789 1.4111 2.4957 0.8100 0.7771 1.3429 1.7371 1.3881 1.7394 1.6495 1.4959 1.3073 1.2304 1.4346 0.9240 0.8608 1.1920 1.5304 1.2063 2.3405 1.6850 1.4947 1.4208 1.4296 1.5889 1.4947 5.6123 6.3668 2.1703 1.3576 2.9473 2.2258 1.6501 3.1502 2.8589 12.0550 9.2457 12.7411 9.6004 11.0535 5.6106 5.9951 5.9168 6.1555 6.2624 6.3050 6.3233 6.4037 6.5033 6.3837 6.4657 6.5011 6.5389 6.6103 1.0445 3.0910 0.2507 0.6278 2.0056 0.6275 1.7755 3.7810 2.9001 4.0257 0.5385 0.6182 0.8449 7.3278 5.4806 0.8108 7.7277 5.0309 10.3040 6.6979 4.5366 7.6814 3.4340 15.4101 9.6499 1.2059 17.0671 1.2889 8.7776 41.0594 9.2801 16.3653 110.1016 41.3086 11.1500 14.4274 0.5289 10.3640 1.4230 0.5191 32.7720 4.1351 0.5968 16.3244 0.8159 0.1427 0.9836 8.3605 31.3384 10.8484 27.0723 12.7568 5.2723 26.3531 26.5701 23.2652 16.0542 0.3664 20.5866 27.3146 12.3413 9.4719 160.6486 113.3577 82.0017 74.4654 60.8322 22.1101 21.1652 30.8792 59.3086 24.9838 22.5567 65.6832 23.9595 9.7761 98.6734 62.3903 3.5859 123.9382 80.0161 54.4150 3.3419 2.8741 20.3912 5.6228 1.4893 3.5385 9.6216 18.8662 7.3118 6.4134 8.4084 26.8823 20.1954 1.3473 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.29 0.15 -0.06 -0.12 0.02 0.03 -0.01 0.03 0.10 -0.06 0.00 0.08 -0.09 0.01 0.08 -0.04 -0.01 0.08 -0.04 0.03 0.08 -0.05 0.04 0.03 -0.10 0.03 0.00 -0.04 -0.06 0.03 0.14 -0.03 0.08 -0.02 0.07 0.00 -0.12 0.03 -0.06 0.03 -0.07 -0.07 -0.09 -0.12 0.06 -0.04 0.07 -0.06 -0.09 0.05 -0.09 0.06 -0.13 -0.13 -0.07 -0.18 0.00 0.00 -0.18 -0.10 -0.12 0.01 0.12 -0.09 0.09 0.04 -0.11 -0.10 0.12 0.23 -0.12 0.14 0.13 -0.05 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