Gaussian 09 GINC-KIMIK2026 CBGUSER 000209977 EM64L-G09RevD.01 11-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 230.15469999999988 0 1 AuxInfo=1/0/N:17,13,14,18,12,16,11,5,6,9,15,8,10,7,4,3,2,1/E:(2,3)/CRV:6.3,7.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:39OOO1NCCC3C3C3C3C3CCCC3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s1;s7;s7;s3s8;s8;s10;s4;s4;s2s9;s11s15;s12;s2;s5;s5;s6;s6;s9;s11;s12;s12;s13;s13;s13;s14;s14;s14;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23617.inp" -scrdir="/scratch/" chk=000209977.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000209977 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 11 12 12 12 13 13 13 14 14 14 15 16 17 17 17 18 18 18 6 7 15 18 10 5 13 14 6 19 20 21 22 8 9 10 11 15 23 12 16 24 17 25 26 27 28 29 30 31 32 16 33 34 35 36 37 38 39 1.4686 1.366 1.3689 1.4509 1.2178 1.4972 1.4927 1.4921 1.5357 1.1117 1.111 1.1017 1.1026 1.418 1.3993 1.4854 1.409 1.4048 1.0846 1.5119 1.3907 1.0993 1.5218 1.1124 1.1124 1.0999 1.1027 1.1016 1.0996 1.1024 1.1028 1.406 1.083 1.0986 1.0936 1.0985 1.0939 1.0938 1.0981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 6 15 5 5 13 4 4 4 6 6 19 1 1 1 5 5 21 1 1 8 7 7 10 7 7 15 3 3 8 8 8 16 10 10 10 17 17 25 4 4 4 27 27 28 4 4 4 30 30 31 2 2 9 11 11 15 12 12 12 34 34 35 2 2 2 37 37 38 1 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 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 7 18 13 14 14 6 19 20 19 20 20 5 21 22 21 22 22 8 9 9 10 11 11 15 23 23 8 12 12 16 24 24 17 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 9 16 16 15 33 33 34 35 36 35 36 36 37 38 39 38 39 39 119.0197 118.2229 111.0295 111.1226 110.5641 106.0797 111.4303 114.2528 109.2546 110.1261 105.6791 102.144 108.6805 109.0259 113.1686 112.5777 110.7782 115.0801 123.0096 121.9103 125.8443 117.441 116.7148 118.0414 122.9944 118.9641 119.9523 121.9668 118.081 122.4154 117.7907 119.7939 112.3525 109.0393 109.1159 110.6504 110.6421 104.7478 115.0037 108.6661 109.3919 108.2104 108.2925 106.982 115.0637 109.0502 108.8288 108.5907 108.1845 106.8126 112.6539 125.2907 122.0554 118.1366 120.126 121.7374 111.182 111.6238 111.1921 108.254 106.1314 108.2373 110.2378 110.2377 101.6997 112.0287 111.0829 111.0965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 6 6 18 18 15 15 15 13 13 13 14 14 14 5 5 5 14 14 14 5 5 5 13 13 13 4 4 4 19 19 19 20 20 20 1 1 9 9 1 1 8 8 7 7 11 11 7 7 10 10 7 7 23 23 3 3 3 8 8 8 8 8 24 24 10 10 10 25 25 25 26 26 26 2 2 9 9 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 6 6 6 7 7 15 15 18 18 18 5 5 5 5 5 5 13 13 13 13 13 13 14 14 14 14 14 14 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 12 12 12 12 12 12 16 16 16 16 17 17 17 17 17 17 17 17 17 16 16 16 16 5 21 22 8 9 9 16 37 38 39 6 19 20 6 19 20 27 28 29 27 28 29 30 31 32 30 31 32 1 21 22 1 21 22 1 21 22 10 11 10 11 15 23 15 23 3 12 3 12 16 24 16 24 2 16 2 16 17 25 26 17 25 26 15 33 15 33 34 35 36 34 35 36 34 35 36 11 33 11 33 179.0447 -61.1153 59.729 -179.9561 0.1469 -179.8821 0.1555 62.0234 -62.1689 179.9194 -94.5696 146.6259 26.939 141.9297 23.1252 -96.5617 -65.1689 173.3966 56.9259 58.6511 -62.7834 -179.2541 61.2158 -61.0484 -177.2192 -62.5506 175.1851 59.0144 177.6759 61.0315 -65.5413 -62.0947 -178.7391 54.6881 53.5562 -63.0882 170.339 0.1294 -179.8839 -179.9724 0.0143 179.8954 -0.2441 0.0053 179.8658 -179.5628 0.4318 0.4504 -179.555 -0.0127 179.9833 179.9753 -0.0287 -179.9918 -0.0279 0.1419 -179.8942 -0.5287 122.5155 -123.6172 179.4768 -57.4789 56.3884 -0.0085 -179.991 179.9956 0.0131 58.6317 179.6272 -59.3916 -63.5029 57.4926 178.4738 -179.1409 -58.1453 62.8358 179.9887 -0.0292 0.0295 -179.9883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 197 234 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 39 39 39 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= 11325 NPrTT= 57057 LenC2= 9903 LenP2D= 31252. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 4.07D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00111 0.00335 0.00456 0.00473 0.00477 0.00602 0.00838 0.00943 0.01018 0.01607 0.01872 0.01927 0.02010 0.02023 0.02041 0.02069 0.02085 0.02093 0.02100 0.02133 0.02196 0.03304 0.04218 0.04380 0.05284 0.05393 0.05480 0.05623 0.05628 0.05692 0.06822 0.06847 0.07199 0.07295 0.09035 0.09637 0.09941 0.10608 0.10887 0.12267 0.13012 0.13161 0.15066 0.15852 0.15931 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16004 0.16007 0.16041 0.16063 0.16180 0.16310 0.17139 0.18045 0.20054 0.21959 0.22037 0.22583 0.23416 0.24490 0.24671 0.24979 0.25028 0.25458 0.27688 0.28140 0.29072 0.30259 0.30959 0.32004 0.32349 0.32359 0.32447 0.32692 0.32919 0.33199 0.33368 0.33384 0.33415 0.33454 0.33513 0.33540 0.33704 0.33758 0.33838 0.33872 0.33894 0.34024 0.34370 0.34383 0.34437 0.35406 0.35668 0.36586 0.37539 0.38428 0.39130 0.42246 0.43361 0.45319 0.45413 0.47482 0.50459 0.52247 0.54984 0.88021 RFO step: Lambda=-4.44994171D-08. 1 2 3 0.00141586 0.00000204 0.00000000 0.00000068 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 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 2.79071 2.64536 2.64258 2.77303 2.40338 2.79754 2.79277 2.79109 2.90202 2.08753 2.11156 2.09386 2.09099 2.71635 2.66878 2.84672 2.68531 2.67167 2.06346 2.88897 2.65291 2.06999 2.90553 2.09324 2.09343 2.11564 2.08713 2.08579 2.11505 2.08643 2.08810 2.68006 2.06540 2.08560 2.08903 2.08551 2.09124 2.09134 2.07792 2.07236 2.05425 1.97561 1.97763 1.95362 1.92520 1.90224 1.96951 1.89067 1.90621 1.86765 1.85416 1.91106 1.92727 1.94702 1.92171 1.90245 2.05734 2.12004 2.10580 2.21679 2.03986 2.02653 2.09978 2.13137 2.05203 2.07801 2.08991 2.11526 2.15395 2.02437 2.10486 1.97333 1.89107 1.89035 1.94398 1.94327 1.81401 1.97114 1.91287 1.92918 1.88703 1.88284 1.87793 1.98173 1.91767 1.91010 1.88790 1.88125 1.88236 2.00395 2.17637 2.10286 2.06412 2.09511 2.12396 1.93936 1.92552 1.93892 1.89633 1.86530 1.89663 1.94022 1.94092 1.83284 1.91523 1.91670 1.91643 3.12338 -1.05494 1.03993 3.13648 -0.00486 -3.13426 0.00664 1.06681 -1.07280 3.13857 -1.42171 2.78784 0.71564 2.61283 0.53919 -1.53301 -1.16502 3.01316 0.94619 1.09590 -1.00910 -3.07607 1.14210 -0.97459 -3.03838 -1.11777 3.04872 0.98493 3.07694 0.99545 -1.11917 -1.12557 3.07613 0.96151 0.90283 -1.17866 2.98990 -0.00223 3.14048 3.13912 -0.00136 -3.14040 -0.00241 0.00145 3.13944 -3.13913 0.00238 0.00136 -3.14032 0.00034 3.14137 -3.14026 0.00077 3.14046 -0.00047 0.00231 -3.13862 0.00183 2.16545 -2.16036 -3.13968 -0.97605 0.98132 0.00059 -3.14081 -3.14041 0.00137 1.04290 -3.13587 -1.03137 -1.09143 1.01299 3.11749 -3.10742 -1.00301 1.10149 -3.14139 0.00001 -0.00053 3.14086 0.00004 0.00002 0.00004 0.00001 0.00006 0.00005 0.00001 0.00000 -0.00003 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00004 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00001 0.00001 0.00003 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00004 0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 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 0.00000 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 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0.00002 -0.00003 0.00003 0.00009 0.00015 0.00022 0.00029 0.00025 0.00032 0.00040 0.00035 -0.00001 0.00006 -0.00007 0.00000 0.00005 0.00003 0.00001 0.00000 -0.00002 -0.00004 -0.00002 -0.00005 -0.00007 0.00009 0.00002 0.00002 -0.00005 0.00013 0.00006 0.00006 0.00003 0.00007 0.00015 0.00011 0.00013 -0.00010 -0.00001 0.00000 -0.00002 -0.00001 -0.00004 -0.00001 0.00001 -0.00002 -0.00006 0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00003 -0.00004 -0.00001 -0.00003 -0.00004 0.00004 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00018 -0.00007 -0.00009 -0.00035 -0.00015 0.00001 -0.00026 -0.00014 -0.00018 0.00036 0.00020 -0.00003 -0.00010 -0.00001 0.00027 -0.00020 0.00007 0.00003 0.00004 -0.00007 -0.00006 0.00003 0.00002 0.00008 -0.00006 -0.00002 0.00001 -0.00005 0.00003 0.00001 -0.00004 0.00003 -0.00003 -0.00001 -0.00012 0.00009 0.00003 0.00004 -0.00002 -0.00019 0.00003 0.00002 0.00007 0.00009 -0.00003 -0.00010 -0.00011 0.00005 0.00005 0.00015 -0.00002 0.00005 -0.00004 -0.00002 -0.00003 0.00005 -0.00003 -0.00002 -0.00004 -0.00001 0.00008 0.00002 0.00000 0.00000 0.00002 -0.00005 0.00002 0.00002 -0.00077 -0.00052 -0.00051 -0.00043 -0.00063 0.00019 0.00013 -0.00014 -0.00008 -0.00011 0.00118 0.00156 0.00157 0.00179 0.00216 0.00217 0.00136 0.00148 0.00146 0.00066 0.00078 0.00077 -0.00056 -0.00053 -0.00059 0.00000 0.00003 -0.00002 0.00211 0.00210 0.00197 0.00169 0.00168 0.00155 0.00203 0.00202 0.00189 -0.00016 -0.00016 0.00004 0.00004 0.00015 0.00000 -0.00006 -0.00021 -0.00055 -0.00048 -0.00055 -0.00048 0.00000 0.00004 0.00000 0.00004 -0.00002 0.00003 0.00012 0.00018 0.00059 0.00068 0.00066 0.00052 0.00062 0.00060 -0.00002 0.00003 -0.00006 -0.00001 0.00031 0.00027 0.00026 0.00027 0.00023 0.00022 0.00015 0.00011 0.00010 0.00007 0.00002 0.00001 -0.00005 2.79083 2.64542 2.64264 2.77306 2.40344 2.79769 2.79289 2.79122 2.90191 2.08752 2.11156 2.09383 2.09099 2.71631 2.66877 2.84673 2.68529 2.67161 2.06348 2.88895 2.65290 2.06998 2.90553 2.09323 2.09343 2.11564 2.08710 2.08575 2.11504 2.08640 2.08806 2.68010 2.06539 2.08559 2.08903 2.08549 2.09125 2.09134 2.07791 2.07219 2.05419 1.97552 1.97728 1.95347 1.92521 1.90197 1.96937 1.89049 1.90657 1.86785 1.85413 1.91096 1.92726 1.94729 1.92151 1.90251 2.05737 2.12008 2.10573 2.21674 2.03989 2.02655 2.09986 2.13131 2.05201 2.07802 2.08986 2.11530 2.15396 2.02433 2.10489 1.97330 1.89107 1.89023 1.94407 1.94330 1.81405 1.97112 1.91268 1.92921 1.88705 1.88291 1.87803 1.98170 1.91757 1.91000 1.88795 1.88130 1.88251 2.00393 2.17643 2.10283 2.06410 2.09508 2.12401 1.93933 1.92550 1.93888 1.89632 1.86538 1.89665 1.94022 1.94092 1.83286 1.91518 1.91672 1.91644 3.12261 -1.05546 1.03942 3.13605 -0.00550 -3.13407 0.00677 1.06666 -1.07288 3.13846 -1.42052 2.78940 0.71721 2.61462 0.54135 -1.53084 -1.16366 3.01465 0.94765 1.09656 -1.00832 -3.07531 1.14154 -0.97513 -3.03897 -1.11776 3.04875 0.98491 3.07905 0.99756 -1.11720 -1.12388 3.07782 0.96306 0.90485 -1.17664 2.99179 -0.00239 3.14031 3.13915 -0.00133 -3.14025 -0.00241 0.00139 3.13923 -3.13968 0.00189 0.00081 -3.14081 0.00034 3.14141 -3.14026 0.00081 3.14043 -0.00044 0.00243 -3.13844 0.00241 2.16613 -2.15970 -3.13916 -0.97543 0.98191 0.00057 -3.14078 -3.14048 0.00136 1.04322 -3.13560 -1.03111 -1.09115 1.01322 3.11771 -3.10727 -1.00290 1.10159 -3.14132 0.00002 -0.00053 3.14082 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000011 0.007459 0.001416 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.334348e-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 R38 R39 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 11 12 12 12 13 13 13 14 14 14 15 16 17 17 17 18 18 18 6 7 15 18 10 5 13 14 6 19 20 21 22 8 9 10 11 15 23 12 16 24 17 25 26 27 28 29 30 31 32 16 33 34 35 36 37 38 39 1.4768 1.3999 1.3984 1.4674 1.2718 1.4804 1.4779 1.477 1.5357 1.1047 1.1174 1.108 1.1065 1.4374 1.4123 1.5064 1.421 1.4138 1.0919 1.5288 1.4039 1.0954 1.5375 1.1077 1.1078 1.1196 1.1045 1.1038 1.1192 1.1041 1.105 1.4182 1.093 1.1037 1.1055 1.1036 1.1066 1.1067 1.0996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 6 15 5 5 13 4 4 4 6 6 19 1 1 1 5 5 21 1 1 8 7 7 10 7 7 15 3 3 8 8 8 16 10 10 10 17 17 25 4 4 4 27 27 28 4 4 4 30 30 31 2 2 9 11 11 15 12 12 12 34 34 35 2 2 2 37 37 38 1 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 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 7 18 13 14 14 6 19 20 19 20 20 5 21 22 21 22 22 8 9 9 10 11 11 15 23 23 8 12 12 16 24 24 17 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 9 16 16 15 33 33 34 35 36 35 36 36 37 38 39 38 39 39 118.7376 117.6999 113.1943 113.3097 111.9341 110.3058 108.9901 112.8447 108.3273 109.2176 107.0085 106.2357 109.4957 110.4243 111.556 110.1057 109.0021 117.877 121.4696 120.6534 127.013 116.8755 116.1114 120.3085 122.1185 117.5726 119.0612 119.7431 121.1958 123.4121 115.9881 120.5998 113.0635 108.3504 108.3093 111.3817 111.3411 103.9353 112.9381 109.5994 110.5336 108.1191 107.8787 107.5977 113.5446 109.8744 109.4409 108.1688 107.7876 107.8514 114.8178 124.697 120.4852 118.2651 120.0407 121.6941 111.1174 110.324 111.0921 108.6517 106.8739 108.669 111.1664 111.2066 105.0141 109.7348 109.8188 109.8033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 6 6 18 18 15 15 15 13 13 13 14 14 14 5 5 5 14 14 14 5 5 5 13 13 13 4 4 4 19 19 19 20 20 20 1 1 9 9 1 1 8 8 7 7 11 11 7 7 10 10 7 7 23 23 3 3 3 8 8 8 8 8 24 24 10 10 10 25 25 25 26 26 26 2 2 9 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 6 6 6 7 7 15 15 18 18 18 5 5 5 5 5 5 13 13 13 13 13 13 14 14 14 14 14 14 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 12 12 12 12 12 12 16 16 16 16 17 17 17 17 17 17 17 17 17 16 16 16 5 21 22 8 9 9 16 37 38 39 6 19 20 6 19 20 27 28 29 27 28 29 30 31 32 30 31 32 1 21 22 1 21 22 1 21 22 10 11 10 11 15 23 15 23 3 12 3 12 16 24 16 24 2 16 2 16 17 25 26 17 25 26 15 33 15 33 34 35 36 34 35 36 34 35 36 11 33 11 178.9565 -60.4435 59.5838 179.7071 -0.2787 -179.5799 0.3802 61.1235 -61.4672 179.827 -81.4578 159.7315 41.0032 149.7041 30.8934 -87.835 -66.7507 172.6416 54.2127 62.7905 -57.8171 -176.246 65.4378 -55.8401 -174.0863 -64.0434 174.6787 56.4325 176.2954 57.0353 -64.1239 -64.4903 176.2495 55.0904 51.7281 -67.532 171.3089 -0.1278 179.936 179.8581 -0.0781 -179.9315 -0.1382 0.0831 179.8764 -179.8589 0.1361 0.0777 -179.9273 0.0196 179.9875 -179.9236 0.0442 179.9349 -0.0271 0.1323 -179.8296 0.1047 124.0714 -123.7796 -179.8903 -55.9236 56.2254 0.034 -179.955 -179.9324 0.0785 59.754 -179.6722 -59.0932 -62.5341 58.0398 178.6188 -178.0423 -57.4684 63.1106 -179.9886 0.0003 -0.0306 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.15469999999988 AuxInfo=1/0/N:17,13,14,18,12,16,11,5,6,9,15,8,10,7,4,3,2,1/E:(2,3)/CRV:6.3,7.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:39OOO1NCCC3C3C3C3C3CCCC3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s1;s7;s7;s3s8;s8;s10;s4;s4;s2s9;s11s15;s12;s2;s5;s5;s6;s6;s9;s11;s12;s12;s13;s13;s13;s14;s14;s14;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.738695 0.000000 4.081253 6.320932 0.000000 3.655602 7.161429 7.511462 0.000000 2.337536 6.502762 6.030833 1.497249 0.000000 1.468569 4.972565 5.549336 2.423626 1.535732 0.000000 1.365992 3.598500 3.661772 4.839070 3.645648 2.443142 0.000000 2.349189 4.173124 2.344302 6.004042 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2.395623 9.368967 9.990277 9.190227 0.000000 6.433393 2.133770 6.915525 9.102821 8.374581 6.854781 5.138575 5.223491 4.090999 6.598740 4.223230 7.837354 9.256721 10.473764 2.777824 2.877179 9.131261 1.106687 8.824458 8.672621 6.489198 6.725879 4.493450 4.776527 7.801391 8.000675 9.895750 9.865607 8.331014 11.131569 10.524304 11.018138 2.390836 9.200085 9.998100 9.367058 1.810107 0.000000 6.869435 2.049010 8.109192 8.996129 8.494520 6.966901 5.716537 6.142754 4.417882 7.616984 5.355823 8.711426 9.201984 10.312807 3.325948 3.962059 10.112948 1.099590 8.924682 8.994292 6.605839 6.589296 4.445946 6.071683 8.663116 8.664257 9.999984 9.646892 8.319141 11.111554 10.316305 10.717004 3.693528 10.339940 10.893587 10.336505 1.805237 1.805106 0.000000 0.4031758 0.2380431 0.1541397 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= 214 214 214 214 214 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 11325 NPrTT= 57057 LenC2= 9832 LenP2D= 30836. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 4.22D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 214 214 214 214 214 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -825.036735878502 -825.156483804108 -0.119747925605 -825.268798988419 -0.112315184312 -822.494525639298 2.774273349121 -825.048082019358 -2.553556380059 -825.360692841456 -0.312610822098 -825.378370517078 -0.017677675623 -825.381146885585 -0.002776368507 -825.381678813143 -0.000531927558 -825.381692616325 -0.000013803183 -825.381698827623 -0.000006211298 -825.381697701295 0.000001126328 -825.381699317345 -0.000001616050 -825.381699322519 -0.000000005174 -825.381699339562 -0.000000017043 -825.381699343202 -0.000000003640 -825.381699343358 -0.000000000156 -825.381699343372 -0.000000000014 -825.381699343 18 8.221372956502e+02 -4.567082020883e+03 1.598799868139e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081697. IVT= 169144 IEndB= 169144 NGot= 939524096 MDV= 632987072 LenX= 632987072 LenY= 632937347 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.03132225e+00 1.45316007e+00 -8.28160657e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.012926840 0.004972929 0.001362468 0.003286485 0.013887733 -0.000633887 -0.059714906 -0.046609368 -0.007034427 0.009010641 -0.020164045 -0.000278849 0.002241227 0.015897664 0.004157187 -0.003976397 -0.015968059 0.001798114 -0.004646040 -0.000369695 -0.000896179 -0.011507913 0.002896931 -0.002282020 -0.001521389 -0.007182928 0.000445237 0.053755415 0.039856702 0.006514696 -0.007705091 -0.007852346 -0.000674173 0.011142985 -0.009590114 0.003083799 -0.004684619 0.015196010 0.005476295 -0.003315846 0.015693424 0.001732028 0.007904080 -0.001066395 0.001403942 -0.003361204 0.003494455 -0.000913246 -0.005137358 -0.006179511 -0.000456914 0.009361939 0.009123068 0.000914266 0.001890552 0.005335037 -0.001928077 0.001817467 0.001083642 -0.002464871 0.004471391 0.003305317 -0.001423328 0.004632939 0.002205260 0.001227098 0.002588922 0.003607514 0.000060685 0.003553886 0.000119942 0.000615115 -0.002892788 -0.000608108 0.003706146 -0.001484982 -0.001382723 -0.004433607 0.002007199 -0.010352641 -0.000556147 0.001545943 0.000622138 -0.000045075 -0.001383636 0.000017288 -0.001715737 0.002070123 -0.009672699 -0.003175592 -0.001067388 -0.000969189 0.001020305 0.001920103 0.000496538 -0.000419402 -0.006173107 0.002831722 -0.001346328 -0.001071888 -0.001755707 -0.003405913 0.007294529 -0.001763850 0.001497233 -0.002313759 -0.001144907 0.003145097 -0.007865138 -0.000088536 0.003508760 -0.006225517 -0.000898653 -0.005980366 -0.007373700 0.002976155 -0.001604332 0.059714906 0.010922045 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -825.397715315815 -825.397742677830 -0.000027362016 -825.397640471154 0.000102206677 -825.397640002733 0.000000468420 -825.397640949642 -0.000000946909 -825.397640955032 -0.000000005390 -825.397640993205 -0.000000038172 -825.397640997442 -0.000000004238 -825.397640997546 -0.000000000103 -825.397640997551 -0.000000000005 -825.397640998 10 8.213209167361e+02 -4.521649464424e+03 1.576522145980e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081697. IVT= 169144 IEndB= 169144 NGot= 939524096 MDV= 632987072 LenX= 632987072 LenY= 632937347 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 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 -18.803272 -18.799849 -18.731585 -14.000153 -9.978700 -9.977289 -9.971856 -9.958153 -9.958083 -9.930501 -9.918317 -9.917681 -9.911363 -9.909686 -9.907953 -9.907908 -9.886322 -9.867997 -0.979374 -0.976584 -0.926811 -0.844838 -0.781656 -0.712403 -0.698114 -0.684241 -0.667327 -0.646095 -0.644009 -0.603694 -0.581996 -0.546280 -0.540267 -0.528412 -0.499137 -0.478776 -0.456167 -0.447643 -0.441793 -0.424067 -0.420979 -0.414897 -0.409494 -0.404682 -0.392846 -0.391547 -0.384095 -0.365112 -0.359389 -0.355219 -0.350849 -0.347483 -0.335188 -0.331322 -0.323757 -0.323127 -0.318597 -0.313340 -0.301147 -0.296544 -0.288190 -0.282590 -0.277385 -0.259861 -0.211089 -0.197341 -0.185695 -0.170126 -0.075024 -0.032972 0.007128 0.034550 0.037345 0.068959 0.082547 0.085581 0.094632 0.100520 0.103914 0.109239 0.112893 0.119702 0.128626 0.135552 0.141201 0.141730 0.152026 0.155629 0.162342 0.169684 0.172048 0.176039 0.178269 0.183228 0.186385 0.190465 0.198254 0.199467 0.203287 0.206432 0.210588 0.215580 0.220375 0.224453 0.232094 0.240219 0.246675 0.259666 0.261285 0.271636 0.277381 0.284690 0.288339 0.291278 0.297517 0.300440 0.308412 0.313434 0.320083 0.325340 0.332211 0.340360 0.345716 0.348899 0.359400 0.360103 0.365900 0.375965 0.380382 0.384842 0.398062 0.398832 0.408421 0.414743 0.425260 0.440106 0.448684 0.457957 0.460565 0.479494 0.489697 0.491305 0.504500 0.524516 0.548649 0.556626 0.574949 0.587575 0.616384 0.634364 0.640376 0.651750 0.668375 0.719775 0.739539 0.747663 0.756218 0.775890 0.795278 0.806705 0.820913 0.834828 0.852848 0.859198 0.888407 0.893552 0.913807 0.920738 0.929533 0.935339 0.955687 0.978383 0.999458 1.006375 1.015053 1.026904 1.039874 1.052497 1.067955 1.069485 1.089153 1.095414 1.099469 1.106584 1.118441 1.124220 1.128486 1.144055 1.155909 1.166108 1.190718 1.212640 1.222925 1.248753 1.295377 1.319039 1.353319 1.372276 1.445819 1.460679 1.493823 1.694473 1.760154 1.826702 22.289405 22.492436 22.505417 22.510045 22.544625 22.572419 22.583014 22.590828 22.635307 22.637137 22.687886 22.704362 22.724940 22.787534 31.508871 41.539338 41.565290 41.572847 29.116406 29.115789 29.117254 22.050470 15.955981 15.956307 15.956428 15.958271 15.958179 15.957471 15.957771 15.957994 15.953170 15.954136 15.953563 15.952953 15.955785 15.957329 2.533760 2.535112 2.600861 1.755639 1.606022 1.645869 1.652920 1.475246 1.691971 1.627090 1.420617 1.596423 1.546724 1.562098 1.616009 1.432558 1.424913 1.702204 1.501963 1.031726 1.385048 1.412844 1.171823 1.424514 1.216472 1.128575 0.979725 1.373606 1.289859 1.365744 1.187493 1.309045 1.473094 1.249717 1.614414 1.150966 1.563234 1.388753 1.365081 1.524747 1.439991 1.507513 2.073917 1.200871 2.008028 1.666443 1.647894 1.784346 2.335177 1.676545 1.840929 1.616850 1.836285 2.065485 1.925514 1.143542 1.258302 1.138888 1.103050 1.442517 1.261264 1.460675 1.774861 1.236525 1.180530 1.312165 1.608236 1.114678 1.358371 1.096838 1.175140 1.493108 1.521085 1.613900 1.267432 1.158185 1.273048 1.780833 1.327525 1.719204 1.279344 1.371429 1.546317 1.309053 1.400031 1.124269 1.602424 1.510677 1.426596 1.546819 1.428720 1.710782 1.415920 1.434911 1.504573 1.915512 1.394116 1.596355 1.600808 1.412067 1.338209 1.224053 1.370085 2.363086 1.651037 1.547614 1.668513 1.557592 2.160910 1.931903 2.021674 2.121566 2.158676 1.593325 2.012502 2.090526 1.626466 2.160117 2.056769 2.131873 1.701141 2.519189 1.569724 2.527906 2.506418 2.259696 2.162487 1.612847 2.428292 2.586384 3.170029 2.150867 2.207056 2.359157 2.117016 2.560900 2.432925 2.231982 2.655161 2.421406 2.627306 2.516038 2.417690 2.774648 2.882741 2.870929 2.817675 2.795256 3.090866 2.956657 2.824686 2.884687 2.773320 2.841137 2.827841 2.907873 2.673793 2.799476 2.500793 2.746979 2.586802 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-0.00817 -0.00092 0.00464 -0.00986 0.00864 0.00106 -0.04312 -0.04291 0.06044 -0.00112 -0.00948 0.00400 0.00531 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 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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 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 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13231 0.85936 0.94153 0.91312 0.97408 1.17438 1.28619 0.17301 0.37418 0.45504 1.13233 0.85936 0.94581 0.90043 1.10941 1.02908 1.29077 0.29333 0.23818 0.46477 1.13253 0.85917 0.97387 0.86790 1.12557 1.25889 0.98332 0.28401 0.39343 0.36941 1.15937 0.83100 0.82990 0.72032 0.91560 1.16139 0.93821 0.10023 0.36050 0.07888 1.17433 0.81414 0.73078 0.65034 0.80979 0.86944 0.95450 0.03109 0.13328 0.21214 1.17444 0.81407 0.75019 0.61423 0.75646 0.85370 0.96685 0.03896 0.11156 0.19511 1.17447 0.81379 0.77282 0.34656 0.79091 0.93525 0.79565 -0.07463 -0.01170 0.18579 1.17429 0.81387 0.74286 0.50458 0.89614 0.89353 0.83359 -0.14947 -0.07333 0.23866 1.17422 0.81406 0.73936 0.55844 0.91876 0.91086 0.83944 0.12974 0.13172 0.28111 1.17466 0.81373 0.79031 0.37487 0.87578 0.89941 0.67225 0.06037 0.03246 0.17297 1.17441 0.81394 0.75466 0.57519 0.93544 0.93607 0.72725 0.11392 0.08865 0.20499 1.17426 0.81413 0.72705 0.63095 0.88575 0.87878 0.91730 0.15921 0.04178 0.20920 1.17430 0.81434 0.73441 0.68931 0.92135 0.93301 0.81965 0.20080 0.21606 0.11132 1.17431 0.81435 0.73491 0.68431 0.87595 0.92041 0.87527 0.16979 0.20612 0.15979 1.17450 0.81387 0.77828 0.33200 0.95882 0.76442 0.79558 -0.10397 -0.03388 0.18113 1.17428 0.81410 0.74126 0.54667 0.91634 0.91190 0.82328 0.13845 0.03517 0.28278 1.17424 0.81435 0.72335 0.69486 0.92141 0.85709 0.92836 0.19781 0.13684 0.24500 1.17435 0.81431 0.74896 0.68854 0.75734 0.92175 0.95542 0.09067 0.20085 0.18235 0.51435 0.26237 0.50987 0.28940 0.51566 0.27194 0.51281 0.25803 0.51151 0.21524 0.50765 0.20956 0.50633 0.26026 0.50633 0.26046 0.50832 0.29718 0.51290 0.25847 0.51531 0.26436 0.50930 0.29850 0.51375 0.25654 0.51287 0.26317 0.51491 0.23961 0.50929 0.26362 0.51125 0.28636 0.50922 0.26300 0.51143 0.26215 0.51148 0.26255 0.51283 0.24068 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.283215 -0.263467 -0.248115 -0.095391 -0.379822 -0.275572 0.271096 0.125290 -0.497707 0.133185 -0.324520 -0.438399 -0.614552 -0.615197 0.339258 -0.384232 -0.693318 -0.534531 0.223284 0.200732 0.212405 0.229161 0.273257 0.282792 0.233409 0.233214 0.194504 0.228627 0.220327 0.192201 0.229707 0.223959 0.245481 0.227098 0.202389 0.227778 0.226417 0.225974 0.246491 0.00000 1.06526529e+00 1.50496935e+00 -1.02391150e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7076 3.8253 -0.2603 4.6938 -94.2248 -111.6999 -108.0233 -22.2900 3.6260 -5.2820 10.4246 -7.0506 -3.3740 -22.2900 3.6260 -5.2820 64.0138 71.3624 11.3266 4.3077 89.7933 -12.0919 20.2161 1.1144 -9.9696 12.2751 -4960.3582 -3243.6698 -463.2055 -131.6954 -335.0849 -139.5852 156.5716 -430.9629 217.0791 -1385.0312 -959.6397 -615.9793 -14.9124 -111.6374 45.6635 0 -825.397641 8.906E-9 2.17E-5 7.7504013,-5.2419143,-2.5084869,-16.5720467,2.6958402,-3.9270615 C01 [X(C14H21N1O3)] 1.0652653 1.5049694 -0.1023912 @ -0.000014247 -0.000048077 0.000008494 0.000016919 0.000035286 -0.000002501 -0.000045293 -0.000049865 0.000002527 0.000024668 0.000057055 0.000025458 -0.000099207 -0.000069135 -0.000033177 0.000066297 0.000038893 -0.000001523 -0.000003139 0.000012548 -0.000004518 -0.000018240 0.000008290 -0.000004147 -0.000041402 -0.000003200 -0.000007075 0.000080024 0.000058440 0.000006448 -0.000000112 0.000016510 -0.000004267 -0.000006408 -0.000022772 -0.000008180 0.000000663 0.000008296 -0.000033151 0.000017626 -0.000008743 0.000018947 0.000021877 -0.000036234 0.000005597 -0.000005976 -0.000008102 -0.000001880 -0.000016073 -0.000012910 0.000000462 -0.000003728 0.000005756 -0.000001021 0.000012134 0.000019701 0.000005710 0.000027070 0.000009277 0.000011369 -0.000006815 -0.000005345 0.000005701 0.000000463 -0.000002378 -0.000001415 0.000000932 0.000002102 0.000004454 0.000006651 -0.000005387 0.000002204 -0.000003199 0.000005891 0.000002553 -0.000006382 0.000004916 0.000002222 -0.000000896 0.000002625 0.000002585 -0.000002640 -0.000008002 0.000010391 0.000003160 -0.000005453 0.000007609 -0.000000694 0.000004282 0.000001741 -0.000007264 -0.000001087 -0.000011212 -0.000005931 -0.000000593 -0.000010896 0.000002530 -0.000007551 0.000001494 0.000006242 0.000005876 0.000002260 -0.000001478 0.000003020 0.000000076 0.000007468 0.000006015 0.000000860 -0.000002025 -0.000003012 -0.000004538 -0.000002724 -0.000002952 0.000001394 -0.000000847 -0.000003978 -0.000001054 230.15469999999988 AuxInfo=1/0/N:17,13,14,18,12,16,11,5,6,9,15,8,10,7,4,3,2,1/E:(2,3)/CRV:6.3,7.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:39OOO1NCCC3C3C3C3C3CCCC3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s1;s7;s7;s3s8;s8;s10;s4;s4;s2s9;s11s15;s12;s2;s5;s5;s6;s6;s9;s11;s12;s12;s13;s13;s13;s14;s14;s14;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000209977 EM64L-G09RevD.01 11-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C14H21NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 230.15469999999988 0 1 AuxInfo=1/0/N:17,13,14,18,12,16,11,5,6,9,15,8,10,7,4,3,2,1/E:(2,3)/CRV:6.3,7.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:39OOO1NCCC3C3C3C3C3CCCC3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s1;s7;s7;s3s8;s8;s10;s4;s4;s2s9;s11s15;s12;s2;s5;s5;s6;s6;s9;s11;s12;s12;s13;s13;s13;s14;s14;s14;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24307.inp" -scrdir="/scratch/" chk=000209977-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 000209977 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000173 0.000045 0.124395 0.027718 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.611292e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1298.4087685289 222 516 222 68 68 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.15469999999988 AuxInfo=1/0/N:17,13,14,18,12,16,11,5,6,9,15,8,10,7,4,3,2,1/E:(2,3)/CRV:6.3,7.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:39OOO1NCCC3C3C3C3C3CCCC3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s1;s7;s7;s3s8;s8;s10;s4;s4;s2s9;s11s15;s12;s2;s5;s5;s6;s6;s9;s11;s12;s12;s13;s13;s13;s14;s14;s14;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.821977 0.000000 4.263613 6.414018 0.000000 3.732286 7.179231 7.834136 0.000000 2.409841 6.539715 6.376778 1.480394 0.000000 1.476778 5.004353 5.739726 2.475433 1.535682 0.000000 1.399863 3.681757 3.747330 4.931764 3.735210 2.475558 0.000000 2.430544 4.253220 2.397510 6.157682 4.828628 3.784353 1.437432 0.000000 2.453209 2.369379 4.870525 5.245494 4.352996 2.848601 1.412260 2.476020 0.000000 2.999031 5.756446 1.271812 6.569790 5.119024 4.475789 2.634882 1.506419 3.903304 0.000000 3.708279 3.739365 2.754507 7.362771 6.114642 4.911052 2.435608 1.421004 2.800327 2.484514 0.000000 2.798124 6.739292 2.425666 5.792593 4.316879 4.138722 3.167641 2.644273 4.578113 1.528777 3.901716 0.000000 4.402716 7.472564 8.430823 1.477871 2.469620 3.174019 5.494795 6.726165 5.693473 7.185731 7.869994 6.460200 0.000000 4.841406 8.503594 8.711046 1.476984 2.470517 3.746489 6.121284 7.251259 6.542080 7.477965 8.518779 6.506253 2.448735 0.000000 3.740276 1.398395 5.032746 6.642884 5.763694 4.262325 2.451225 2.858647 1.413787 4.359588 2.422372 5.386793 7.034291 7.942182 0.000000 4.245636 2.494944 4.156234 7.602348 6.534937 5.137290 2.845986 2.487385 2.458573 3.812605 1.403862 5.124296 8.036117 8.850134 1.418229 0.000000 4.300864 8.184113 2.779455 6.927879 5.491027 5.564852 4.686027 3.972861 6.090042 2.557899 5.036233 1.537537 7.581383 7.439502 6.806761 6.368671 0.000000 6.150755 1.467423 7.046747 8.646648 7.983925 6.449239 4.901963 5.167615 3.717384 6.614121 4.292692 7.778275 8.915488 9.966906 2.452872 2.890903 9.138381 0.000000 2.664711 6.956108 6.266114 2.115696 1.104674 2.155340 3.984770 4.926290 4.735055 5.049863 6.245519 4.132989 3.385889 2.525182 6.107384 6.771530 5.189049 8.369544 0.000000 2.576038 7.004916 6.094542 2.173601 1.117390 2.176353 3.927655 4.821601 4.745456 4.883471 6.165651 3.916803 2.650602 3.006321 6.115873 6.738600 4.949418 8.414466 1.786335 0.000000 2.121502 4.724997 6.182353 2.732596 2.199177 1.108021 2.771502 4.116741 2.810006 4.954996 5.093185 4.760786 2.900070 4.178435 4.148454 5.143790 6.197406 6.167754 3.092416 2.585139 0.000000 2.132065 4.713774 6.203918 2.766219 2.179659 1.106506 2.779249 4.130544 2.805559 4.975282 5.103519 4.783094 3.682592 3.891311 4.144766 5.147087 6.222923 6.155554 2.460730 3.094581 1.802905 0.000000 2.736873 2.524219 5.871906 4.664028 4.048680 2.522775 2.196948 3.478637 1.091936 4.822138 3.891488 5.274149 5.054658 5.995778 2.149477 3.429177 6.810745 3.989386 4.541372 4.600827 2.303511 2.284614 0.000000 4.566819 4.658090 2.317506 8.283110 6.969152 5.869982 3.412462 2.140851 3.895254 2.590270 1.095389 4.117653 8.800384 9.385311 3.426044 2.176300 4.966989 4.976943 7.030672 6.928297 6.092081 6.105253 4.986673 0.000000 2.460330 6.661459 3.149289 5.173060 3.745469 3.651581 3.066564 2.882964 4.427836 2.151841 4.204888 1.107697 5.645033 5.981980 5.371736 5.294222 2.198378 7.786536 3.808950 3.151384 4.109064 4.494680 4.999216 4.571017 0.000000 2.467325 6.665427 3.147337 5.204870 3.742762 3.662535 3.071497 2.884391 4.433264 2.151379 4.204819 1.107796 6.085961 5.804142 5.375299 5.295402 2.197941 7.787214 3.337640 3.569829 4.489300 4.144934 5.005017 4.569196 1.745061 0.000000 4.761466 8.217505 8.484879 2.174207 2.836075 3.776424 5.931654 7.022265 6.320843 7.284032 8.232440 6.409691 1.119551 2.780117 7.661725 8.541354 7.366203 9.645423 3.698336 2.577214 3.540266 4.477235 5.816934 9.085812 5.509227 6.145120 0.000000 5.386395 8.046234 9.492056 2.121081 3.413829 4.055204 6.418450 7.708372 6.462187 8.239165 8.801151 7.537340 1.104461 2.683554 7.763369 8.859815 8.661619 9.473182 4.215875 3.716568 3.734313 4.359534 5.699285 9.766761 6.743108 7.115110 1.800642 0.000000 4.049822 6.635598 8.042779 2.132296 2.695939 2.858544 4.943933 6.202741 4.991194 6.816399 7.235741 6.293467 1.103753 3.407681 6.260324 7.295268 7.522890 8.048476 3.756893 2.838114 2.227005 3.437568 4.332221 8.192824 5.439400 6.034756 1.797329 1.781915 0.000000 5.197839 9.238215 8.777694 2.180568 2.835650 4.306011 6.558134 7.561049 7.152864 7.588155 8.898683 6.451428 2.798571 1.119238 8.566293 9.368088 7.198093 10.700597 2.849900 2.970426 4.728797 4.661799 6.715019 9.692467 5.875923 5.832073 2.665689 3.135512 3.818529 0.000000 4.840438 8.504967 8.552620 2.123501 2.699195 3.871511 6.084138 7.155776 6.540978 7.347895 8.411550 6.387077 3.401927 1.104090 7.911791 8.770984 7.289947 9.944776 2.308122 3.407041 4.535111 3.802236 6.052318 9.250231 6.043344 5.543838 3.804936 3.669508 4.236600 1.800655 0.000000 5.752449 9.016659 9.743306 2.118689 3.414657 4.519543 6.965142 8.173091 7.224805 8.496753 9.388915 7.577255 2.670224 1.104976 8.598780 9.608135 8.537272 10.473765 3.568819 3.971530 4.792495 4.545733 6.552533 10.299833 7.024344 6.879536 3.095798 2.428026 3.669987 1.797020 1.785487 0.000000 5.338278 2.797117 4.760214 8.662863 7.621606 6.207363 3.938788 3.466804 3.457984 4.651934 2.168329 6.055443 9.066600 9.919780 2.198796 1.092962 7.198445 2.599422 7.853799 7.825168 6.168824 6.171127 4.338380 2.508613 6.275811 6.275983 9.583769 9.863160 8.288483 10.454766 9.830152 10.656842 0.000000 4.881723 8.469197 2.743159 7.603557 6.182083 6.180327 5.121524 4.266417 6.486299 2.828605 5.170356 2.191984 8.090740 8.203421 7.086243 6.527746 1.103653 9.338658 6.028300 5.524094 6.663529 6.925569 7.264644 4.962963 2.572010 3.117002 7.799646 9.189212 7.944041 7.917963 8.158552 9.285531 7.279812 0.000000 4.631876 8.912874 3.874829 6.677561 5.325083 5.703031 5.292010 4.811395 6.702082 3.510232 5.989038 2.183297 7.336479 7.003704 7.568179 7.271772 1.105467 9.960543 4.955355 4.701954 6.376040 6.399531 7.298612 6.012246 2.532543 2.528411 7.013102 8.391325 7.425883 6.624348 6.866595 8.100694 8.157247 1.794571 0.000000 4.885855 8.468641 2.732504 7.629986 6.184356 6.188714 5.122551 4.263121 6.487756 2.823109 5.164266 2.191629 8.413465 8.078207 7.085046 6.523171 1.103605 9.334423 5.741933 5.781304 6.909643 6.701711 7.267461 4.953749 3.117107 2.574755 8.273078 9.474307 8.372665 7.891371 7.795441 9.180332 7.273607 1.772874 1.794728 0.000000 6.424412 2.133234 6.912903 9.106121 8.359161 6.846653 5.131254 5.218088 4.084596 6.593758 4.220787 7.830376 9.526656 10.353902 2.774768 2.876845 9.125647 1.106638 8.610522 8.826030 6.730983 6.473641 4.485311 4.775908 7.993060 7.792363 10.262037 10.116878 8.730758 11.092631 10.219817 10.906745 2.395623 9.368967 9.990277 9.190227 0.000000 6.433394 2.133771 6.915525 9.102822 8.374581 6.854782 5.138576 5.223491 4.090999 6.598739 4.223230 7.837355 9.256721 10.473764 2.777825 2.877178 9.131261 1.106688 8.824459 8.672621 6.489199 6.725880 4.493450 4.776527 7.801391 8.000675 9.895750 9.865607 8.331014 11.131569 10.524305 11.018138 2.390836 9.200085 9.998100 9.367058 1.810107 0.000000 6.869435 2.049009 8.109192 8.996128 8.494519 6.966901 5.716537 6.142754 4.417882 7.616984 5.355823 8.711426 9.201983 10.312807 3.325948 3.962058 10.112947 1.099590 8.924681 8.994292 6.605839 6.589296 4.445945 6.071683 8.663116 8.664256 9.999983 9.646891 8.319140 11.111554 10.316305 10.717003 3.693528 10.339939 10.893587 10.336504 1.805237 1.805106 0.000000 C14H21NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.15469999999988 AuxInfo=1/0/N:17,13,14,18,12,16,11,5,6,9,15,8,10,7,4,3,2,1/E:(2,3)/CRV:6.3,7.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:39OOO1NCCC3C3C3C3C3CCCC3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s1;s7;s7;s3s8;s8;s10;s4;s4;s2s9;s11s15;s12;s2;s5;s5;s6;s6;s9;s11;s12;s12;s13;s13;s13;s14;s14;s14;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4031758 0.2380431 0.1541397 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= 11325 NPrTT= 57057 LenC2= 9832 LenP2D= 30836. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 4.22D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 214 214 214 214 214 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -825.058868701575 -825.170521030028 -0.111652328453 -825.249026537961 -0.078505507933 -824.678907586381 0.570118951580 -825.349575157884 -0.670667571503 -825.396643709213 -0.047068551330 -825.397484411767 -0.000840702554 -825.397606082658 -0.000121670891 -825.397643647864 -0.000037565205 -825.397641547562 0.000002100302 -825.397638422140 0.000003125422 -825.397642084518 -0.000003662378 -825.397642091655 -0.000000007137 -825.397642149030 -0.000000057375 -825.397642150914 -0.000000001884 -825.397642151023 -0.000000000109 -825.397642151071 -0.000000000048 -825.397642151 17 8.213208677361e+02 -4.521649202915e+03 1.576521924499e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082069. IVT= 169516 IEndB= 169516 NGot= 939524096 MDV= 632986700 LenX= 632986700 LenY= 632936975 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= 24753 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523480 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311923991. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.05D-14 1.00D-09 XBig12= 4.83D+02 1.72D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.05D-14 1.00D-09 XBig12= 2.08D+02 2.25D+00. 117 vectors produced by pass 2 Test12= 1.05D-14 1.00D-09 XBig12= 7.21D-01 7.76D-02. 117 vectors produced by pass 3 Test12= 1.05D-14 1.00D-09 XBig12= 3.54D-04 2.55D-03. 65 vectors produced by pass 4 Test12= 1.05D-14 1.00D-09 XBig12= 2.91D-08 1.79D-05. 7 vectors produced by pass 5 Test12= 1.05D-14 1.00D-09 XBig12= 2.49D-12 1.37D-07. 2 vectors produced by pass 6 Test12= 1.05D-14 1.00D-09 XBig12= 1.17D-15 3.98D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 542 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 219.292 16.995 216.692 -1.904 0.564 105.839 350.412 9.698 410.406 -4.853 5.320 169.692 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2674.800S 2017-11-11T14:36:47.000+01:00 -18.80327 -18.79988 -18.73158 -14.00015 -9.97871 -9.97729 -9.97185 -9.95815 -9.95808 -9.93050 -9.91832 -9.91768 -9.91137 -9.90969 -9.90796 -9.90792 -9.88632 -9.86799 -0.97938 -0.97659 -0.92681 -0.84484 -0.78165 -0.71240 -0.69812 -0.68424 -0.66733 -0.64610 -0.64401 -0.60370 -0.58200 -0.54628 -0.54027 -0.52841 -0.49914 -0.47878 -0.45617 -0.44764 -0.44180 -0.42407 -0.42098 -0.41490 -0.40949 -0.40468 -0.39284 -0.39155 -0.38410 -0.36511 -0.35939 -0.35522 -0.35085 -0.34748 -0.33519 -0.33132 -0.32376 -0.32313 -0.31860 -0.31334 -0.30115 -0.29655 -0.28819 -0.28259 -0.27739 -0.25986 -0.21110 -0.19735 -0.18569 -0.17012 -0.07503 -0.03298 0.00712 0.03455 0.03735 0.06895 0.08254 0.08558 0.09460 0.10053 0.10392 0.10923 0.11289 0.11968 0.12861 0.13554 0.14121 0.14174 0.15202 0.15561 0.16234 0.16968 0.17204 0.17604 0.17828 0.18323 0.18640 0.19046 0.19826 0.19947 0.20329 0.20643 0.21059 0.21558 0.22039 0.22444 0.23211 0.24022 0.24668 0.25965 0.26130 0.27166 0.27737 0.28469 0.28834 0.29128 0.29748 0.30046 0.30842 0.31342 0.32009 0.32535 0.33222 0.34035 0.34572 0.34887 0.35940 0.36011 0.36589 0.37596 0.38036 0.38484 0.39806 0.39884 0.40843 0.41476 0.42529 0.44014 0.44866 0.45794 0.46057 0.47949 0.48970 0.49132 0.50451 0.52455 0.54868 0.55663 0.57496 0.58760 0.61637 0.63437 0.64038 0.65175 0.66838 0.71977 0.73956 0.74768 0.75620 0.77590 0.79526 0.80670 0.82092 0.83480 0.85284 0.85919 0.88840 0.89354 0.91381 0.92074 0.92953 0.93534 0.95568 0.97837 0.99943 1.00636 1.01505 1.02692 1.03987 1.05249 1.06797 1.06948 1.08915 1.09542 1.09946 1.10658 1.11844 1.12418 1.12845 1.14406 1.15591 1.16601 1.19071 1.21264 1.22291 1.24875 1.29532 1.31903 1.35333 1.37228 1.44582 1.46067 1.49380 1.69447 1.76013 1.82669 22.28940 22.49244 22.50542 22.51004 22.54463 22.57241 22.58301 22.59083 22.63531 22.63714 22.68789 22.70436 22.72493 22.78753 31.50888 41.53933 41.56529 41.57283 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.283255 -0.263476 -0.248144 -0.095480 -0.380000 -0.275396 0.271191 0.125335 -0.497728 0.133279 -0.324510 -0.438515 -0.614562 -0.615122 0.339241 -0.384219 -0.693283 -0.534532 0.223345 0.200785 0.212376 0.229084 0.273232 0.282772 0.233418 0.233251 0.194525 0.228641 0.220320 0.192194 0.229683 0.223951 0.245494 0.227081 0.202383 0.227763 0.226427 0.225975 0.246473 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O N C C C C C C C C C C C C C C -0.283255 -0.263476 -0.248144 -0.095480 0.044130 0.166065 0.271191 0.125335 -0.224495 0.133279 -0.041739 0.028153 0.028924 0.030706 0.339241 -0.138725 -0.036054 0.164343 0.00000 7.19037175e-01 -1.69892203e+00 8.64198576e-02 2.19291563e+02 1.69951960e+01 2.16691651e+02 -1.90406194e+00 5.63762578e-01 1.05839496e+02 -6.2038 -0.0007 -0.0006 -0.0006 1.7231 4.4733 23.7165 36.1057 38.8198 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.7027 35.8960 38.7468 49.7568 75.4750 92.9662 99.1886 125.6337 126.6269 134.3310 179.5078 187.4736 209.8759 218.7932 221.1745 227.9723 236.5266 253.0344 291.9364 305.9730 318.7339 348.0911 381.4341 407.3525 444.6383 451.1432 465.6202 548.4610 564.8936 572.7357 608.4866 629.0043 699.9665 719.9246 731.0791 790.5917 810.4064 820.2399 827.2051 857.0151 893.6588 949.1043 969.9966 985.3042 1012.5668 1026.0387 1035.2177 1036.4707 1062.0647 1068.4137 1080.2968 1089.4440 1093.1215 1112.4151 1123.5500 1138.6101 1145.4897 1163.1980 1172.5449 1214.9501 1238.9490 1239.1768 1249.9688 1269.5157 1272.9857 1294.4923 1327.4801 1344.2400 1373.3308 1391.4579 1392.8138 1412.5572 1421.9592 1424.1796 1435.9217 1444.8279 1461.5509 1465.8485 1468.1032 1469.3594 1470.0281 1473.2781 1476.6825 1476.9862 1481.9100 1486.7503 1488.9900 1553.6075 1570.5234 1620.5289 2858.2597 2867.3734 2891.1579 2967.8075 2975.2974 2986.8174 2993.3288 3023.5423 3027.7603 3029.3359 3036.4926 3059.0069 3059.1588 3081.3269 3085.0028 3087.2212 3096.7662 3129.3701 3146.5490 3172.5588 3183.3044 4.4676 2.6274 3.8292 4.0259 3.8513 2.7767 2.2442 2.5714 3.0536 2.4887 2.5305 1.2451 3.0467 1.2043 1.2453 1.7279 3.7898 1.8448 4.1187 3.9851 4.0168 3.6268 2.9426 3.2921 2.9638 3.0251 3.8017 2.3713 7.0497 4.9561 4.8310 3.9725 4.7789 2.4125 4.7566 1.3867 1.7423 1.6159 2.0689 1.6436 6.1086 4.1217 7.9638 1.3207 2.9179 1.9233 1.5393 2.2170 1.6192 1.6717 2.9805 1.7627 1.6602 1.2580 1.8254 1.4237 1.6058 1.4081 1.7607 2.0257 2.2245 1.3969 1.7708 2.4894 1.7376 1.2368 1.3817 1.9589 2.9759 1.7490 1.2460 1.1857 1.2799 2.6823 1.2262 1.1587 1.0518 1.0404 1.0498 1.0900 1.1430 1.0772 1.0651 1.0545 1.3419 1.0554 1.5831 7.7424 7.1607 6.9191 1.0564 1.0579 1.0684 1.0325 1.0563 1.0581 1.0403 1.0735 1.0736 1.0966 1.0954 1.1033 1.1029 1.1009 1.1007 1.0997 1.0995 1.1002 1.0885 1.0947 1.0909 0.0015 0.0020 0.0034 0.0059 0.0129 0.0141 0.0130 0.0239 0.0288 0.0265 0.0480 0.0258 0.0791 0.0340 0.0359 0.0529 0.1249 0.0696 0.2068 0.2198 0.2404 0.2589 0.2522 0.3219 0.3452 0.3628 0.4856 0.4203 1.3254 0.9579 1.0539 0.9260 1.3795 0.7367 1.4979 0.5106 0.6742 0.6406 0.8341 0.7112 2.8743 2.1875 4.4148 0.7554 1.7627 1.1929 0.9719 1.4032 1.0761 1.1243 2.0494 1.2326 1.1688 0.9172 1.3577 1.0874 1.2414 1.1225 1.4262 1.7618 2.0118 1.2638 1.6301 2.3639 1.6590 1.2211 1.4345 2.0855 3.3069 1.9952 1.4242 1.3939 1.5248 3.2054 1.4896 1.4252 1.3238 1.3171 1.3332 1.3865 1.4553 1.3776 1.3684 1.3553 1.7362 1.3745 2.0680 11.0106 10.4062 10.7056 5.0851 5.1249 5.2618 5.3580 5.5095 5.5616 5.4918 5.7823 5.7989 5.9291 5.9506 6.0830 6.0810 6.1586 6.1723 6.1752 6.2122 6.3477 6.3494 6.4919 6.5133 1.7696 1.2430 1.2995 0.5731 0.0193 5.4006 0.3164 3.4981 1.8141 4.0691 0.8249 0.7383 1.0630 1.8950 0.0585 1.8153 1.2901 4.2792 6.4446 0.7563 4.1491 8.7194 0.7375 6.6072 2.8305 3.4050 13.1767 1.6082 4.1267 23.5247 6.1555 4.8432 0.7344 2.5016 2.7325 29.7674 20.2451 10.1370 10.2991 37.2751 6.5933 48.4089 56.4688 1.4588 63.6561 22.3263 15.3558 77.4286 4.5042 0.2673 49.4688 21.1547 6.5793 0.2528 162.4968 3.9192 75.2399 13.5589 87.1184 104.1857 208.3048 69.1695 9.7368 8.9985 34.9515 2.8707 8.2349 83.3676 33.5169 8.8532 23.5347 36.1087 17.6173 58.3326 14.5193 3.6774 8.5287 9.8611 13.8046 16.8296 38.4526 46.7387 11.3164 11.4037 51.9627 9.2981 16.8589 40.1382 266.8115 307.9196 67.1369 154.9211 112.7070 70.7034 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