Gaussian 09 GINC-KIMIK2023 CBGUSER 000182249 EM64L-G09RevD.01 17-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 260.15749999999986 0 1 AuxInfo=1/0/N:13,14,19,18,20,6,17,11,16,7,9,8,12,15,10,5,4,3,2,1/E:(1,2)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1,18.1/rA:34OOO1O1O1CC3C3C3C3C3C3CCC3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s1s7;s9;s3s8;s6;s6;s2s10s11;s4s9;s12;s16s17;s17;s5s11;s6;s13;s13;s13;s14;s14;s14;s18;s19;s19;s19;s20;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32020.inp" -scrdir="/scratch/" chk=000182249.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 000182249 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 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 3 4 5 6 6 6 6 7 7 8 8 9 9 10 11 11 12 13 13 13 14 14 14 16 17 17 18 19 19 19 20 10 33 15 34 12 16 20 7 13 14 21 8 10 9 12 11 16 15 15 20 17 22 23 24 25 26 27 18 18 19 28 29 30 31 32 1.3726 1.0041 1.347 1.0634 1.2094 1.2128 1.2284 1.5194 1.5331 1.5333 1.123 1.4226 1.4002 1.4005 1.4972 1.4109 1.5131 1.4278 1.4068 1.4776 1.5183 1.0959 1.0954 1.0992 1.0955 1.0941 1.1002 1.4813 1.3384 1.481 1.0919 1.0992 1.1024 1.1061 1.1047 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 15 7 7 7 13 13 14 6 6 8 7 7 9 8 8 11 1 1 7 9 9 15 3 3 8 6 6 6 22 22 23 6 6 6 25 25 26 2 2 10 4 4 9 12 12 18 16 16 17 17 17 17 29 29 30 5 5 11 1 2 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 33 34 13 14 21 14 21 21 8 10 10 9 12 12 11 16 16 7 15 15 15 20 20 8 17 17 22 23 24 23 24 24 25 26 27 26 27 27 10 11 11 9 18 18 18 19 19 17 28 28 29 30 31 30 31 31 11 32 32 110.5044 111.687 109.8369 109.8599 110.2537 111.7468 107.2816 107.8086 123.0763 119.6764 117.242 121.6213 120.6279 117.741 121.1371 119.1178 119.736 119.1339 119.6071 121.2586 117.8399 124.2982 117.8596 124.3574 120.271 115.3356 111.3197 110.933 111.6088 107.5261 107.8636 107.3948 110.8558 111.8023 111.4048 107.8013 107.1271 107.6388 114.5386 124.5932 120.8682 122.4975 121.8277 115.6575 118.5938 115.9909 125.3861 121.2575 115.2663 123.4686 113.033 111.1318 111.3153 107.1608 107.3307 106.5364 120.0199 120.7813 119.1973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 33 33 34 34 13 13 14 14 21 21 7 7 7 14 14 14 21 21 21 7 7 7 13 13 13 21 21 21 6 6 10 10 6 6 8 8 7 7 12 12 7 7 9 9 8 8 16 16 8 8 11 11 1 1 7 7 9 9 20 20 9 9 15 15 3 3 8 8 4 4 9 9 12 12 19 19 12 12 12 18 18 18 1 1 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 17 17 17 17 17 17 10 10 15 15 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 8 8 8 8 10 10 10 10 9 9 9 9 12 12 12 12 11 11 11 11 16 16 16 16 15 15 15 15 15 15 15 15 20 20 20 20 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 7 15 10 11 8 10 8 10 8 10 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 9 12 9 12 1 15 1 15 11 16 11 16 3 17 3 17 15 20 15 20 4 18 4 18 2 11 2 11 2 10 2 10 5 32 5 32 18 19 18 19 17 28 17 28 16 28 16 28 29 30 31 29 30 31 178.7467 -1.0208 179.2949 -0.7763 118.8418 -62.0165 -117.8537 61.288 0.8246 179.9663 -58.6659 -178.3617 61.916 179.1443 59.4485 -60.2738 61.1786 -58.5172 -178.2394 177.6208 57.3058 -63.1812 -60.2026 179.4823 58.9954 57.4472 -62.8679 176.6451 178.7345 -2.431 -0.4267 178.4077 0.0866 179.8502 179.2777 -0.9588 1.8836 -177.012 -176.9832 4.1211 -32.1406 150.0449 146.738 -31.0764 -1.869 177.5675 177.0199 -3.5435 -157.9772 23.5102 23.1114 -155.4013 0.6319 -179.2999 -179.1306 0.9377 -179.4371 0.4874 1.0893 -178.9861 179.5565 -0.8878 -1.007 178.5487 -146.8011 31.3408 31.1099 -150.7482 157.1695 -21.8578 -24.307 156.6658 -3.0132 175.9323 179.0355 -2.019 -158.6414 80.8243 -37.7541 19.3574 -101.1769 140.2446 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 204 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= 11026 NPrTT= 57078 LenC2= 9959 LenP2D= 32725. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.04D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00074 0.00257 0.00328 0.00519 0.00822 0.01077 0.01200 0.01339 0.01477 0.01509 0.01591 0.01642 0.01684 0.01778 0.01952 0.02047 0.02052 0.02082 0.02406 0.03221 0.04184 0.04383 0.04638 0.05019 0.05376 0.05480 0.05694 0.05732 0.05774 0.07225 0.07537 0.14146 0.15292 0.15380 0.15883 0.15990 0.16000 0.16001 0.16005 0.16012 0.16027 0.16037 0.16198 0.16349 0.18201 0.18847 0.20773 0.22282 0.23480 0.24305 0.24480 0.24806 0.24892 0.24913 0.25085 0.25383 0.26619 0.27182 0.28974 0.29186 0.29207 0.29816 0.30373 0.31072 0.31488 0.32536 0.33016 0.33189 0.33344 0.33401 0.33766 0.33861 0.33944 0.34161 0.34194 0.34273 0.34393 0.34507 0.34610 0.35052 0.38171 0.40795 0.42160 0.43152 0.43937 0.44283 0.46930 0.49429 0.50914 0.55953 0.60954 0.66032 0.78376 0.93598 0.99525 1.21316 RFO step: Lambda=-3.24464887D-06. 1 2 3 0.00176086 0.00000405 0.00000000 0.00000368 0.00000141 0.00000141 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 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 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 2.62570 1.89051 2.59699 2.01323 2.40664 2.41633 2.44429 2.89743 2.93797 2.93912 2.07661 2.73957 2.66988 2.70776 2.84515 2.72470 2.83557 2.68992 2.69582 2.77579 2.83874 2.08622 2.08867 2.08411 2.08932 2.08976 2.08041 2.78922 2.58174 2.84532 2.07045 2.08215 2.09022 2.08717 2.07511 1.87733 1.84928 1.93860 1.95098 1.88636 1.95131 1.85639 1.87534 2.16841 2.07625 2.03762 2.12786 2.09533 2.05782 2.09036 2.08558 2.10622 2.12876 2.02865 2.12575 2.05458 2.20347 2.02464 2.13794 2.05654 2.08711 1.93077 1.90877 1.94228 1.88411 1.90544 1.89113 1.89724 1.94188 1.95472 1.88095 1.89158 1.89543 2.00698 2.15162 2.12425 2.14677 2.06108 2.07481 2.07220 2.04635 2.16302 2.14521 2.00792 2.12963 1.94484 1.93213 1.92657 1.90002 1.91086 1.84667 2.10740 2.09030 2.08545 3.13228 -0.00269 -3.11927 -0.00519 1.96549 -1.22332 -2.12496 0.96942 -0.06470 3.02968 -1.03751 -3.11050 1.08393 3.05313 0.98014 -1.10862 1.01103 -1.06196 3.13247 3.03654 0.96795 -1.15711 -1.06093 -3.12952 1.02861 0.96971 -1.09889 3.05924 2.98367 -0.23028 -0.11167 2.95757 0.08943 -3.05916 -3.09587 0.03873 0.10455 -2.98884 -2.96618 0.22362 -0.33003 2.87373 2.74207 -0.33736 -0.02136 3.08493 3.07145 -0.10545 3.08902 -0.01682 -0.00392 -3.10976 0.00803 -3.10653 -3.12695 0.04168 3.12054 -0.05037 0.01062 3.12290 -3.12002 0.01365 -0.01320 3.12047 -2.84602 0.23692 0.23628 -2.96396 3.08412 -0.02648 -0.09146 3.08113 -0.02096 3.08750 -3.09971 0.00876 -3.04911 1.11684 -0.92194 0.03049 -2.08675 2.15767 -0.00004 -0.00002 0.00003 -0.00037 0.00022 0.00027 -0.00026 -0.00006 0.00000 -0.00010 0.00004 -0.00006 -0.00003 0.00004 -0.00005 -0.00003 0.00009 0.00006 -0.00010 0.00013 -0.00001 0.00003 0.00004 0.00004 0.00003 0.00005 0.00002 0.00012 0.00007 -0.00002 0.00002 0.00003 0.00004 0.00000 0.00004 0.00002 -0.00022 -0.00010 0.00004 0.00000 0.00005 0.00003 -0.00003 -0.00007 0.00004 0.00003 0.00010 -0.00021 0.00011 -0.00014 -0.00003 0.00018 0.00002 0.00010 -0.00012 0.00007 0.00033 -0.00040 -0.00003 0.00008 -0.00005 -0.00003 0.00004 -0.00001 0.00000 0.00001 -0.00002 -0.00002 -0.00004 0.00005 0.00002 -0.00002 0.00000 0.00012 -0.00019 0.00007 0.00011 -0.00003 -0.00007 0.00002 0.00002 -0.00004 0.00003 -0.00004 0.00001 -0.00001 -0.00001 0.00004 0.00001 -0.00002 -0.00002 -0.00016 0.00020 -0.00004 0.00001 -0.00001 0.00036 0.00026 -0.00002 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00003 0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00002 0.00003 0.00002 -0.00003 -0.00002 -0.00003 0.00001 0.00002 0.00001 0.00002 0.00000 0.00002 0.00000 -0.00003 0.00000 -0.00003 0.00000 0.00000 -0.00006 0.00003 -0.00003 0.00005 0.00006 0.00003 0.00004 -0.00004 -0.00007 0.00001 -0.00002 0.00007 0.00000 0.00002 -0.00005 -0.00012 -0.00002 -0.00014 -0.00005 0.00017 0.00007 0.00018 0.00008 0.00001 0.00028 -0.00001 0.00025 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00004 0.00005 0.00003 -0.00004 -0.00002 -0.00004 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 0.00012 0.00002 -0.00014 0.00048 -0.00011 -0.00014 0.00021 -0.00011 -0.00001 0.00008 0.00011 -0.00024 -0.00020 -0.00016 -0.00024 0.00022 0.00019 -0.00014 0.00017 -0.00017 0.00013 -0.00006 -0.00003 -0.00003 -0.00002 -0.00004 0.00005 0.00002 -0.00005 0.00000 0.00000 -0.00002 -0.00003 0.00000 -0.00009 0.00026 0.00005 0.00024 -0.00034 -0.00015 -0.00020 0.00017 0.00031 -0.00056 0.00038 0.00015 0.00020 -0.00057 0.00034 -0.00022 -0.00026 0.00049 0.00007 0.00005 -0.00012 -0.00001 0.00017 -0.00018 -0.00046 0.00039 0.00000 -0.00001 -0.00006 -0.00009 0.00004 0.00012 0.00001 0.00006 0.00023 -0.00027 0.00001 0.00007 -0.00008 -0.00020 0.00012 0.00007 0.00018 -0.00022 0.00003 -0.00005 -0.00011 0.00019 0.00008 0.00002 -0.00011 0.00008 -0.00002 -0.00015 -0.00002 0.00006 0.00004 -0.00011 -0.00017 0.00029 0.00054 -0.00004 0.00148 0.00111 -0.00040 -0.00106 -0.00074 -0.00140 -0.00066 -0.00132 -0.00017 -0.00017 -0.00009 0.00024 0.00024 0.00032 -0.00012 -0.00012 -0.00004 -0.00074 -0.00092 -0.00079 -0.00084 -0.00102 -0.00089 -0.00056 -0.00074 -0.00060 0.00016 -0.00043 0.00080 0.00021 -0.00062 -0.00001 -0.00125 -0.00064 -0.00029 -0.00038 0.00032 0.00023 -0.00010 0.00111 -0.00067 0.00054 -0.00043 -0.00103 -0.00036 -0.00096 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-0.00116 -0.00188 -0.00096 -0.00169 -0.00077 0.00191 0.00091 0.00259 0.00159 -0.00185 0.00829 -0.00260 0.00755 -0.00149 -0.00154 -0.00014 -0.00018 0.00054 -0.00027 0.00123 0.00042 -0.00101 -0.00014 -0.00098 -0.00011 -0.00282 -0.00290 -0.00293 -0.00285 -0.00293 -0.00296 2.62557 1.89050 2.59720 2.01263 2.40685 2.41659 2.44398 2.89747 2.93803 2.93904 2.07653 2.73967 2.67019 2.70811 2.84527 2.72469 2.83558 2.69004 2.69575 2.77617 2.83865 2.08633 2.08873 2.08416 2.08937 2.08983 2.08036 2.78927 2.58191 2.84539 2.07045 2.08218 2.09023 2.08720 2.07514 1.87715 1.84957 1.93832 1.95141 1.88628 1.95173 1.85610 1.87507 2.16872 2.07610 2.03751 2.12781 2.09542 2.05780 2.09041 2.08570 2.10609 2.12884 2.02847 2.12585 2.05462 2.20361 2.02443 2.13812 2.05632 2.08721 1.93074 1.90880 1.94258 1.88404 1.90523 1.89109 1.89717 1.94152 1.95515 1.88095 1.89146 1.89553 2.00689 2.15169 2.12424 2.14675 2.06112 2.07481 2.07231 2.04661 2.16265 2.14520 2.00780 2.12978 1.94465 1.93226 1.92689 1.90012 1.91070 1.84647 2.10734 2.09060 2.08524 3.13169 -0.00309 -3.11564 -0.00250 1.96545 -1.22237 -2.12432 0.97104 -0.06419 3.03118 -1.03714 -3.11004 1.08422 3.05281 0.97991 -1.10901 1.01100 -1.06191 3.13235 3.03800 0.96966 -1.15556 -1.05917 -3.12750 1.03045 0.97118 -1.09716 3.06080 2.98459 -0.22919 -0.11171 2.95769 0.08902 -3.05976 -3.09535 0.03905 0.10477 -2.98953 -2.96613 0.22276 -0.32769 2.87466 2.74457 -0.33626 -0.02199 3.08354 3.07174 -0.10591 3.08951 -0.01706 -0.00435 -3.11092 0.00615 -3.10749 -3.12864 0.04091 3.12245 -0.04946 0.01321 3.12448 -3.12188 0.02194 -0.01580 3.12801 -2.84752 0.23538 0.23614 -2.96414 3.08466 -0.02675 -0.09023 3.08155 -0.02197 3.08736 -3.10069 0.00864 -3.05193 1.11393 -0.92487 0.02764 -2.08968 2.15470 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000399 0.000095 0.008167 0.001761 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.640874e-06 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 1 1 2 2 3 4 5 6 6 6 6 7 7 8 8 9 9 10 11 11 12 13 13 13 14 14 14 16 17 17 18 19 19 19 20 10 33 15 34 12 16 20 7 13 14 21 8 10 9 12 11 16 15 15 20 17 22 23 24 25 26 27 18 18 19 28 29 30 31 32 1.3895 1.0004 1.3743 1.0654 1.2735 1.2787 1.2935 1.5333 1.5547 1.5553 1.0989 1.4497 1.4128 1.4329 1.5056 1.4419 1.5005 1.4234 1.4266 1.4689 1.5022 1.104 1.1053 1.1029 1.1056 1.1059 1.1009 1.476 1.3662 1.5057 1.0956 1.1018 1.1061 1.1045 1.0981 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 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 10 15 7 7 7 13 13 14 6 6 8 7 7 9 8 8 11 1 1 7 9 9 15 3 3 8 6 6 6 22 22 23 6 6 6 25 25 26 2 2 10 4 4 9 12 12 18 16 16 17 17 17 17 29 29 30 5 5 11 1 2 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 33 34 13 14 21 14 21 21 8 10 10 9 12 12 11 16 16 7 15 15 15 20 20 8 17 17 22 23 24 23 24 24 25 26 27 26 27 27 10 11 11 9 18 18 18 19 19 17 28 28 29 30 31 30 31 31 11 32 32 107.5629 105.9562 111.0735 111.7827 108.0803 111.8018 106.3634 107.4491 124.2409 118.9602 116.7471 121.9174 120.0535 117.9043 119.7687 119.4951 120.6777 121.969 116.2332 121.7967 117.7186 126.2496 116.0035 122.4947 117.8308 119.5827 110.6252 109.3644 111.2842 107.9517 109.1735 108.3536 108.7038 111.2614 111.9971 107.7705 108.3794 108.6 114.9917 123.2787 121.7103 123.0006 118.0913 118.8776 118.7282 117.2472 123.9321 122.9112 115.0454 122.0187 111.4311 110.703 110.3845 108.8634 109.4841 105.8066 120.7453 119.7653 119.4878 -DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0004|-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 = 0.0001|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 33 33 34 34 13 13 14 14 21 21 7 7 7 14 14 14 21 21 21 7 7 7 13 13 13 21 21 21 6 6 10 10 6 6 8 8 7 7 12 12 7 7 9 9 8 8 16 16 8 8 11 11 1 1 7 7 9 9 20 20 9 9 15 15 3 3 8 8 4 4 9 9 12 12 19 19 12 12 12 18 18 1 1 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 17 17 17 17 17 10 10 15 15 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 8 8 8 8 10 10 10 10 9 9 9 9 12 12 12 12 11 11 11 11 16 16 16 16 15 15 15 15 15 15 15 15 20 20 20 20 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 7 15 10 11 8 10 8 10 8 10 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 9 12 9 12 1 15 1 15 11 16 11 16 3 17 3 17 15 20 15 20 4 18 4 18 2 11 2 11 2 10 2 10 5 32 5 32 18 19 18 19 17 28 17 28 16 28 16 28 29 30 31 29 30 179.4663 -0.154 -178.7208 -0.2973 112.6142 -70.0908 -121.7514 55.5435 -3.7071 173.5878 -59.445 -178.2186 62.1044 174.9313 56.1577 -63.5193 57.9278 -60.8458 179.4772 173.981 55.4594 -66.2973 -60.7866 -179.3081 58.9352 55.56 -62.9615 175.2818 170.9515 -13.1942 -6.3982 169.4562 5.1238 -175.2769 -177.3803 2.219 5.9901 -171.248 -169.9496 12.8123 -18.9093 164.6526 157.1091 -19.329 -1.2237 176.7536 175.9811 -6.0416 176.9879 -0.9638 -0.2245 -178.1762 0.4599 -177.9909 -179.1612 2.3881 178.7936 -2.886 0.6085 178.9289 -178.7642 0.7819 -0.7565 178.7896 -163.0652 13.5746 13.5379 -169.8224 176.7068 -1.517 -5.2404 176.5358 -1.2012 176.9009 -177.6003 0.5018 -174.7013 63.9899 -52.8232 1.747 -119.5617 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 260.15749999999986 AuxInfo=1/0/N:13,14,19,18,20,6,17,11,16,7,9,8,12,15,10,5,4,3,2,1/E:(1,2)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1,18.1/rA:34OOO1O1O1CC3C3C3C3C3C3CCC3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s1s7;s9;s3s8;s6;s6;s2s10s11;s4s9;s12;s16s17;s17;s5s11;s6;s13;s13;s13;s14;s14;s14;s18;s19;s19;s19;s20;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.665546 0.000000 5.270194 6.386442 0.000000 6.439944 5.261288 5.043560 0.000000 5.014271 2.532320 7.105266 3.934329 0.000000 2.823243 4.855891 2.890476 6.177187 6.525067 0.000000 2.390754 3.637501 2.976879 4.836492 5.045038 1.519356 0.000000 3.669625 4.134994 2.397509 3.600542 4.795409 2.586815 1.422633 0.000000 4.170724 3.682937 3.552592 2.394132 3.647685 3.872440 2.464648 1.400492 0.000000 1.372565 2.334615 4.340521 5.087979 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-12.7193 35.8092 0.6904 -3135.8565 -3484.0699 -388.6060 141.5416 117.7110 23.1345 9.6859 74.2891 -20.2396 -1000.9439 -631.5414 -612.6737 -27.9356 44.0691 -4.3048 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 0 260.15749999999986 AuxInfo=1/0/N:13,14,19,18,20,6,17,11,16,7,9,8,12,15,10,5,4,3,2,1/E:(1,2)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1,18.1/rA:34OOO1O1O1CC3C3C3C3C3C3CCC3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s1s7;s9;s3s8;s6;s6;s2s10s11;s4s9;s12;s16s17;s17;s5s11;s6;s13;s13;s13;s14;s14;s14;s18;s19;s19;s19;s20;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.618253 0.000000 5.264762 6.409830 0.000000 6.515845 5.306780 5.404207 0.000000 4.929956 2.458733 7.250947 4.043261 0.000000 2.897669 4.891913 2.859058 6.319773 6.570753 0.000000 2.450605 3.679503 2.946176 4.953131 5.096933 1.533252 0.000000 3.736242 4.187175 2.439028 3.714927 4.885904 2.637034 1.449717 0.000000 4.233797 3.743161 3.666740 2.444698 3.750870 3.944053 2.520185 1.432883 0.000000 1.389461 2.359608 4.312699 5.167306 4.183452 2.538655 1.412838 2.437500 2.846853 0.000000 3.717453 2.464789 4.872423 2.937383 2.402762 4.446442 2.918181 2.486691 1.441851 2.489177 0.000000 4.998894 5.679669 1.273539 4.167025 6.223903 3.080843 2.560211 1.505587 2.517776 3.819176 3.841605 0.000000 3.136285 5.350718 3.441420 7.294241 7.219134 1.554706 2.546018 3.651627 4.896909 3.181129 5.263786 3.983583 0.000000 2.974895 5.173751 4.182912 7.160918 7.042005 1.555317 2.557291 3.729090 4.858060 3.066442 5.145597 4.299538 2.575314 0.000000 2.388577 1.374268 5.091983 4.356449 2.760889 3.865091 2.478233 2.817007 2.455091 1.423447 1.426566 4.312063 4.516574 4.379332 0.000000 5.730446 5.017914 4.136749 1.278667 4.371879 5.155603 3.876779 2.534144 1.500521 4.343674 2.556990 2.891380 6.147116 6.081879 3.841119 0.000000 6.313512 6.589077 2.380086 3.622968 6.619371 4.529332 3.909325 2.599323 2.949831 5.035887 4.391306 1.502196 5.479817 5.609464 5.229411 2.497264 0.000000 6.566398 6.293323 3.587000 2.364512 5.843811 5.321338 4.359838 2.919243 2.563064 5.197708 3.886968 2.469004 6.326969 6.318693 5.015805 1.475990 1.366199 0.000000 7.545553 8.049499 2.809222 4.898725 8.118419 5.374534 5.096407 3.945825 4.452834 6.348471 5.894645 2.568017 6.224210 6.416874 6.680637 3.904002 1.505677 2.535763 0.000000 4.837804 2.829858 6.203854 2.809964 1.293465 5.907094 4.381755 3.876048 2.596384 3.788336 1.468883 5.104725 6.673973 6.529647 2.455629 3.080567 5.373778 4.554190 6.864107 0.000000 3.970710 5.771836 2.094391 6.316011 7.203006 1.098896 2.145750 2.695379 4.112446 3.425099 4.922739 2.574660 2.141805 2.156752 4.617345 5.076519 3.936096 4.933775 4.544689 6.385695 0.000000 3.766200 5.621942 3.018124 7.044333 7.256869 2.201152 2.799283 3.557600 4.763791 3.549348 5.256061 3.673267 1.103980 3.532972 4.705518 5.893078 5.114997 5.987988 5.801550 6.627375 2.469646 0.000000 3.977542 6.354649 3.916587 8.253830 8.286840 2.185929 3.497108 4.558687 5.878676 4.181031 6.314242 4.672633 1.105276 2.782017 5.558331 7.066893 6.125930 7.103648 6.667959 7.740488 2.470667 1.786778 0.000000 2.493876 4.818684 4.384073 7.581551 6.898824 2.208669 2.830013 4.108194 5.158795 2.942478 5.223070 4.743873 1.102863 2.869223 4.238390 6.533785 6.241099 6.932147 7.128592 6.543592 3.076244 1.798564 1.790419 0.000000 3.895918 6.233487 4.528321 8.106161 8.142126 2.178133 3.497720 4.593126 5.823969 4.111508 6.211147 4.896875 2.809153 1.105620 5.459932 6.976371 6.187648 7.048672 6.783513 7.613756 2.443100 3.791536 2.561513 3.228445 0.000000 3.478647 5.265509 4.358095 6.782948 6.893380 2.211180 2.793287 3.679582 4.668453 3.321655 5.006173 4.251312 3.541290 1.105854 4.421831 5.759600 5.366011 5.975321 6.181872 6.326312 2.530592 4.384826 3.801197 3.880552 1.786513 0.000000 2.316179 4.673277 5.035611 7.514437 6.774537 2.216682 2.887072 4.231974 5.183085 2.869244 5.166737 5.062735 2.842968 1.100903 4.150093 6.531989 6.403493 6.978034 7.338084 6.460522 3.090459 3.875722 3.128308 2.697230 1.789401 1.792074 0.000000 7.624610 7.182747 4.510014 2.545669 6.442356 6.392934 5.449189 4.010692 3.523471 6.248003 4.730333 3.488033 7.402585 7.350735 5.960773 2.179028 2.157353 1.095637 2.805940 5.155388 5.952467 7.032827 8.154253 8.023480 8.056448 6.943809 8.028019 0.000000 8.449623 8.715520 3.884389 4.914916 8.501489 6.415160 6.018021 4.760499 5.006536 7.194311 6.425169 3.507509 7.292170 7.422755 7.368447 4.146618 2.166427 2.673268 1.101824 7.215964 5.616673 6.846234 7.763744 8.168012 7.821231 7.111711 8.327168 2.485804 0.000000 7.628376 8.372668 2.937250 5.577292 8.630658 5.241071 5.204593 4.238409 4.928135 6.521469 6.346445 2.884724 6.196991 6.086187 7.003628 4.540539 2.160566 3.253423 1.106096 7.407067 4.303156 5.925983 6.501688 7.160187 6.328303 5.771791 7.085418 3.561687 1.795973 0.000000 7.716547 8.383001 2.619955 5.561636 8.588561 5.435030 5.300147 4.271131 4.923890 6.589482 6.338774 2.798434 6.025739 6.622432 7.022831 4.530124 2.155331 3.270323 1.104485 7.363381 4.573989 5.455165 6.403368 6.968854 6.902327 6.563109 7.541487 3.599436 1.801587 1.763201 0.000000 5.843061 3.927883 6.462976 2.086205 2.071027 6.592991 5.070643 4.285165 2.869490 4.698360 2.225172 5.287467 7.415968 7.290627 3.456962 2.778289 5.248714 4.211694 6.675951 1.098103 6.927904 7.276957 8.472262 7.395832 8.351578 7.012920 7.336033 4.603713 6.864062 7.299974 7.229977 0.000000 1.000415 2.018874 6.124315 6.685455 4.467492 3.883290 3.253161 4.376835 4.591599 1.941733 3.768321 5.745763 4.074970 3.886593 2.342919 6.064724 6.975180 7.066051 8.286201 4.633734 4.942209 4.630106 4.915966 3.326044 4.808450 4.280560 3.122157 8.085759 9.135303 8.427437 8.494531 5.704064 0.000000 3.674002 1.065358 6.979205 4.958763 1.488311 5.767441 4.431568 4.651092 3.884908 3.240735 2.455693 6.117441 6.288189 6.103064 1.956671 4.930638 6.829420 6.323585 8.326499 2.221907 6.565702 6.465905 7.321705 5.810746 7.184819 6.089989 5.665461 7.102211 8.880710 8.730598 8.717531 3.274856 3.071013 0.000000 0.3892593 0.3508889 0.1943583 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= 223 223 223 223 223 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 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 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= 11026 NPrTT= 57078 LenC2= 9911 LenP2D= 32455. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.19D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 223 223 223 223 223 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -954.507286244543 -954.632909771767 -0.125623527224 -954.756716168023 -0.123806396256 -953.984596054226 0.772120113797 -954.833923575203 -0.849327520977 -954.896140399388 -0.062216824184 -954.901100791688 -0.004960392300 -954.901474814947 -0.000374023259 -954.901500664359 -0.000025849413 -954.901510799681 -0.000010135321 -954.901513124454 -0.000002324774 -954.901607989495 -0.000094865040 -954.901608440378 -0.000000450883 -954.901608199070 0.000000241307 -954.901608565988 -0.000000366917 -954.901608572557 -0.000000006569 -954.901608573132 -0.000000000575 -954.901608573258 -0.000000000126 -954.901608573333 -0.000000000075 -954.901608573277 0.000000000055 -954.901608573 20 9.515791820980e+02 -5.375790657911e+03 1.897197436593e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 939524096 MDV= 598572120 LenX= 598572120 LenY= 598519695 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.92289499e-02 5.10606376e-01 8.91268020e-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 8 8 8 8 8 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 -0.018344524 -0.014846198 0.002829842 -0.014367731 -0.040067796 0.003024377 -0.025363090 0.070920223 -0.036604761 0.048045478 -0.064474282 -0.026851477 -0.043026759 -0.067343924 0.007216883 0.007562063 0.011014480 0.000617865 0.001914227 0.008470675 -0.003558400 -0.001968347 0.008981837 0.000959775 0.019387100 0.000340898 -0.002029782 0.008814760 -0.005148793 -0.000176153 0.009830564 -0.008531054 -0.004028521 0.031227660 -0.068510943 0.034502894 -0.006903734 -0.000313539 -0.006735680 -0.008462953 -0.002171630 0.006561902 -0.003399298 0.016467875 -0.000382638 -0.045442591 0.061359299 0.023438182 -0.014771195 0.017488847 0.001091802 0.011131774 -0.022374413 0.001205424 0.009788243 0.016315796 -0.002238959 0.033508921 0.053764079 -0.003819031 -0.008720202 -0.012822989 0.000979494 0.003525196 0.000269567 -0.005187769 -0.001812907 0.006696577 0.001102966 -0.000888189 -0.001013925 0.000693954 -0.001711168 0.006777967 -0.000884712 0.005896742 0.000509744 0.005428785 -0.000684960 -0.000537682 0.000247656 0.003772115 0.001558764 -0.001377366 0.002773883 -0.002303360 0.000693713 -0.002487392 0.000487199 0.003007595 -0.001838122 -0.001407285 0.000528022 -0.002015877 0.001004357 0.000737912 0.005652339 0.004902420 -0.000564043 -0.000622027 0.024537211 -0.000429754 0.070920223 0.020885234 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -954.929046949228 -954.929138602759 -0.000091653530 -954.929116241510 0.000022361249 -954.929141231567 -0.000024990057 -954.929156067833 -0.000014836266 -954.929152248028 0.000003819805 -954.929156724713 -0.000004476685 -954.929156656241 0.000000068472 -954.929156745422 -0.000000089181 -954.929156746955 -0.000000001532 -954.929156747676 -0.000000000721 -954.929156747648 0.000000000028 -954.929156747656 -0.000000000008 -954.929156747666 -0.000000000010 -954.929156748 14 9.504753139207e+02 -5.331492561700e+03 1.875608420054e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 939524096 MDV= 598572120 LenX= 598572120 LenY= 598519695 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 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 -18.816637 -18.814552 -18.800960 -18.781628 -18.776899 -10.015777 -10.014040 -10.009741 -10.009126 -9.998276 -9.961861 -9.958464 -9.958179 -9.957883 -9.956647 -9.939541 -9.913306 -9.912742 -9.881655 -9.880037 -1.020972 -0.995362 -0.975046 -0.969404 -0.967799 -0.822654 -0.780391 -0.752623 -0.720302 -0.700912 -0.671040 -0.632978 -0.624730 -0.612684 -0.593913 -0.579837 -0.547808 -0.540704 -0.515176 -0.488390 -0.475182 -0.467013 -0.447289 -0.434756 -0.427461 -0.419994 -0.412952 -0.409035 -0.397921 -0.387579 -0.385539 -0.382488 -0.376469 -0.374744 -0.365108 -0.363526 -0.357520 -0.349729 -0.348651 -0.343831 -0.340311 -0.321794 -0.309284 -0.302804 -0.297366 -0.285048 -0.265805 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 1.13230 0.85942 0.94768 0.90695 1.02939 1.13953 1.28819 0.27883 0.32817 0.51175 1.13229 0.85946 0.94087 0.91193 1.17856 1.03757 1.23908 0.40280 0.24329 0.50479 1.13256 0.85910 0.97757 0.87679 1.30531 1.09813 0.95281 0.39181 0.25522 0.33479 1.13255 0.85913 0.97555 0.87310 1.25937 1.14404 0.95522 0.38444 0.29152 0.36291 1.13249 0.85923 0.96556 0.88900 1.20596 1.16543 1.00745 0.33286 0.33455 0.40556 1.17429 0.81405 0.72021 0.62442 0.89584 0.87282 0.85934 0.06238 0.13762 0.01502 1.17444 0.81372 0.75549 0.46436 0.90568 0.91771 0.73439 -0.16454 -0.11112 0.21339 1.17433 0.81372 0.74103 0.55799 0.90443 0.89883 0.79672 -0.07555 -0.14253 0.23850 1.17433 0.81372 0.74312 0.54378 0.89955 0.91055 0.78773 -0.11028 -0.19214 0.22193 1.17435 0.81375 0.76506 0.38386 0.77265 0.96151 0.82544 0.02990 0.10192 0.20611 1.17424 0.81388 0.74136 0.48072 0.89663 0.91297 0.83166 -0.14586 -0.17386 0.26067 1.17457 0.81361 0.78152 0.45710 0.91672 0.85663 0.70733 0.14752 0.12747 0.16489 1.17425 0.81431 0.72519 0.70619 0.90417 0.92475 0.87509 0.21237 0.22078 0.16446 1.17425 0.81431 0.72324 0.71229 0.90613 0.93147 0.86801 0.21051 0.22624 0.15833 1.17438 0.81373 0.76626 0.37674 0.90902 0.84422 0.79428 0.09253 0.14606 0.20078 1.17457 0.81371 0.78709 0.37302 0.90633 0.88730 0.69546 0.05868 0.09443 0.18044 1.17449 0.81381 0.76517 0.40361 0.89720 0.93892 0.71590 -0.20663 -0.10552 0.18578 1.17441 0.81388 0.75564 0.58517 0.94764 0.91200 0.74941 0.22169 0.13041 0.22870 1.17417 0.81432 0.72327 0.73271 0.91903 0.88568 0.93768 0.20752 0.16144 0.23352 1.17464 0.81380 0.79589 0.52940 0.98522 0.86076 0.63239 0.15349 0.09449 0.15244 0.51458 0.22122 0.51026 0.25529 0.51094 0.27343 0.50952 0.24474 0.51063 0.27281 0.51116 0.27771 0.50874 0.23132 0.50921 0.21716 0.50991 0.26421 0.50391 0.24906 0.50222 0.23441 0.50245 0.19964 0.46247 0.13547 0.42197 0.17021 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 O O O O O 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 -0.422194 -0.450654 -0.184092 -0.237838 -0.298090 -0.175997 0.296481 0.092536 0.207725 -0.034548 0.207594 -0.147364 -0.721565 -0.724770 -0.117994 0.028960 0.417268 -0.518959 -0.789330 -0.192512 0.264208 0.234449 0.215626 0.245741 0.216555 0.211131 0.259938 0.273627 0.225885 0.247025 0.263371 0.297911 0.402056 0.407820 0.00000 1.25789189e-01 8.39058316e-01 3.10740892e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3197 2.1327 0.7898 2.2966 -112.3106 -127.8468 -117.0973 10.9834 -0.4100 3.2942 6.7743 -8.7619 1.9876 10.9834 -0.4100 3.2942 38.0337 33.8590 24.9349 8.3890 25.3875 7.2362 12.2369 -9.5404 22.1287 1.3458 -3332.4455 -3712.5197 -329.2109 134.8976 39.0101 -24.4800 17.7560 35.9816 -7.3955 -1054.1721 -640.7366 -615.2700 3.0315 6.9897 -19.7644 0 -954.9291567 3.342E-9 1.368E-4 5.0365294,-6.5142617,1.4777323,8.1659022,-0.3048278,2.4491868 C01 [X(C15H14O5)] 0.1257892 0.8390583 0.3107409 @ 0.000045013 0.000000626 -0.000029868 0.000146686 -0.000402784 -0.000145526 -0.000139915 0.000181674 -0.000038563 0.000193423 -0.000195189 -0.000048942 0.000040266 0.000298109 0.000009388 -0.000080438 0.000001543 0.000113574 0.000031846 0.000047523 -0.000029213 0.000029002 -0.000071299 -0.000010043 -0.000042777 -0.000061624 0.000097066 -0.000155546 0.000050085 0.000008895 0.000071607 0.000314376 0.000078032 0.000021253 -0.000099566 0.000080551 0.000065911 -0.000035484 -0.000003895 0.000061138 -0.000022665 -0.000114090 0.000156267 -0.000052014 -0.000089076 -0.000138687 0.000087578 0.000145729 -0.000060414 0.000019529 0.000033755 0.000058217 0.000085907 -0.000115644 -0.000018465 -0.000063817 -0.000022221 -0.000256687 -0.000586965 -0.000602020 0.000057597 0.000001025 0.000019455 0.000033103 0.000000747 -0.000011926 -0.000038611 0.000029378 -0.000009007 -0.000029260 -0.000028507 -0.000002619 -0.000022175 0.000029360 -0.000010890 0.000042910 -0.000011003 0.000024310 -0.000031148 -0.000003688 0.000017661 0.000019670 -0.000023643 -0.000004812 0.000026029 -0.000004852 0.000013712 -0.000036491 0.000030688 0.000020860 0.000032080 0.000015960 0.000002619 0.000057071 0.000098228 0.000295272 -0.000004114 0.000024630 -0.000003391 -0.000134362 0.000346136 0.000330869 260.15749999999986 AuxInfo=1/0/N:13,14,19,18,20,6,17,11,16,7,9,8,12,15,10,5,4,3,2,1/E:(1,2)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1,18.1/rA:34OOO1O1O1CC3C3C3C3C3C3CCC3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s1s7;s9;s3s8;s6;s6;s2s10s11;s4s9;s12;s16s17;s17;s5s11;s6;s13;s13;s13;s14;s14;s14;s18;s19;s19;s19;s20;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000182249 EM64L-G09RevD.01 17-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C15H14O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 260.15749999999986 0 1 AuxInfo=1/0/N:13,14,19,18,20,6,17,11,16,7,9,8,12,15,10,5,4,3,2,1/E:(1,2)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1,18.1/rA:34OOO1O1O1CC3C3C3C3C3C3CCC3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s1s7;s9;s3s8;s6;s6;s2s10s11;s4s9;s12;s16s17;s17;s5s11;s6;s13;s13;s13;s14;s14;s14;s18;s19;s19;s19;s20;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-511.inp" -scrdir="/scratch/" chk=000182249-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 000182249 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 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000641 0.000150 0.052952 0.009430 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.771300e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1550.4796793193 228 536 228 72 72 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 0 260.15749999999986 AuxInfo=1/0/N:13,14,19,18,20,6,17,11,16,7,9,8,12,15,10,5,4,3,2,1/E:(1,2)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1,18.1/rA:34OOO1O1O1CC3C3C3C3C3C3CCC3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s1s7;s9;s3s8;s6;s6;s2s10s11;s4s9;s12;s16s17;s17;s5s11;s6;s13;s13;s13;s14;s14;s14;s18;s19;s19;s19;s20;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.618253 0.000000 5.264762 6.409831 0.000000 6.515845 5.306779 5.404207 0.000000 4.929955 2.458732 7.250948 4.043261 0.000000 2.897669 4.891913 2.859058 6.319773 6.570753 0.000000 2.450606 3.679504 2.946176 4.953131 5.096934 1.533252 0.000000 3.736242 4.187175 2.439029 3.714927 4.885904 2.637034 1.449717 0.000000 4.233797 3.743161 3.666740 2.444698 3.750870 3.944053 2.520185 1.432882 0.000000 1.389461 2.359608 4.312699 5.167306 4.183452 2.538654 1.412838 2.437500 2.846853 0.000000 3.717453 2.464789 4.872423 2.937384 2.402762 4.446442 2.918182 2.486690 1.441852 2.489177 0.000000 4.998894 5.679669 1.273540 4.167025 6.223903 3.080843 2.560211 1.505588 2.517775 3.819176 3.841605 0.000000 3.136286 5.350718 3.441420 7.294241 7.219134 1.554706 2.546018 3.651627 4.896908 3.181129 5.263786 3.983583 0.000000 2.974895 5.173751 4.182912 7.160918 7.042005 1.555317 2.557291 3.729091 4.858060 3.066442 5.145597 4.299539 2.575314 0.000000 2.388576 1.374268 5.091983 4.356449 2.760889 3.865091 2.478233 2.817006 2.455091 1.423447 1.426566 4.312063 4.516574 4.379332 0.000000 5.730446 5.017913 4.136749 1.278667 4.371879 5.155603 3.876778 2.534144 1.500520 4.343674 2.556990 2.891380 6.147115 6.081879 3.841119 0.000000 6.313512 6.589077 2.380086 3.622968 6.619371 4.529331 3.909325 2.599323 2.949831 5.035887 4.391306 1.502195 5.479816 5.609464 5.229411 2.497265 0.000000 6.566398 6.293323 3.587001 2.364512 5.843811 5.321338 4.359837 2.919243 2.563064 5.197708 3.886969 2.469004 6.326968 6.318693 5.015805 1.475991 1.366199 0.000000 7.545553 8.049498 2.809222 4.898725 8.118418 5.374534 5.096405 3.945824 4.452834 6.348470 5.894645 2.568017 6.224210 6.416874 6.680636 3.904002 1.505676 2.535763 0.000000 4.837804 2.829858 6.203854 2.809964 1.293465 5.907094 4.381755 3.876048 2.596384 3.788337 1.468883 5.104725 6.673973 6.529647 2.455629 3.080567 5.373778 4.554190 6.864106 0.000000 3.970710 5.771836 2.094391 6.316011 7.203005 1.098896 2.145750 2.695379 4.112445 3.425098 4.922739 2.574660 2.141805 2.156752 4.617344 5.076519 3.936096 4.933775 4.544690 6.385695 0.000000 3.766200 5.621942 3.018125 7.044333 7.256869 2.201152 2.799283 3.557600 4.763791 3.549347 5.256061 3.673267 1.103980 3.532972 4.705517 5.893079 5.114997 5.987989 5.801550 6.627376 2.469646 0.000000 3.977542 6.354649 3.916587 8.253830 8.286840 2.185929 3.497108 4.558687 5.878676 4.181030 6.314242 4.672633 1.105276 2.782017 5.558330 7.066893 6.125930 7.103648 6.667959 7.740489 2.470667 1.786778 0.000000 2.493876 4.818684 4.384073 7.581551 6.898824 2.208668 2.830013 4.108194 5.158795 2.942478 5.223070 4.743873 1.102863 2.869222 4.238390 6.533785 6.241099 6.932147 7.128591 6.543593 3.076243 1.798564 1.790419 0.000000 3.895918 6.233487 4.528320 8.106160 8.142125 2.178133 3.497719 4.593126 5.823969 4.111507 6.211146 4.896874 2.809153 1.105619 5.459931 6.976371 6.187647 7.048671 6.783512 7.613756 2.443099 3.791536 2.561513 3.228444 0.000000 3.478647 5.265509 4.358095 6.782949 6.893380 2.211180 2.793287 3.679582 4.668453 3.321654 5.006173 4.251312 3.541290 1.105854 4.421831 5.759600 5.366011 5.975322 6.181872 6.326313 2.530591 4.384826 3.801197 3.880551 1.786512 0.000000 2.316179 4.673278 5.035611 7.514437 6.774537 2.216683 2.887073 4.231975 5.183085 2.869244 5.166738 5.062736 2.842968 1.100904 4.150093 6.531989 6.403494 6.978034 7.338085 6.460522 3.090459 3.875722 3.128308 2.697229 1.789401 1.792074 0.000000 7.624610 7.182747 4.510014 2.545668 6.442356 6.392933 5.449188 4.010692 3.523470 6.248003 4.730333 3.488032 7.402584 7.350735 5.960772 2.179028 2.157353 1.095636 2.805940 5.155388 5.952466 7.032827 8.154253 8.023479 8.056447 6.943809 8.028020 0.000000 8.449623 8.715519 3.884389 4.914916 8.501489 6.415160 6.018020 4.760499 5.006535 7.194311 6.425169 3.507509 7.292170 7.422755 7.368447 4.146618 2.166427 2.673268 1.101824 7.215964 5.616674 6.846234 7.763745 8.168012 7.821231 7.111712 8.327169 2.485803 0.000000 7.628375 8.372668 2.937250 5.577292 8.630658 5.241071 5.204592 4.238408 4.928134 6.521468 6.346445 2.884723 6.196991 6.086187 7.003628 4.540539 2.160566 3.253423 1.106097 7.407067 4.303156 5.925984 6.501687 7.160187 6.328303 5.771791 7.085418 3.561687 1.795974 0.000000 7.716547 8.383002 2.619956 5.561636 8.588562 5.435031 5.300147 4.271132 4.923890 6.589482 6.338774 2.798434 6.025739 6.622433 7.022832 4.530125 2.155332 3.270323 1.104486 7.363382 4.573990 5.455166 6.403369 6.968855 6.902327 6.563110 7.541488 3.599436 1.801588 1.763202 0.000000 5.843061 3.927882 6.462976 2.086205 2.071027 6.592990 5.070643 4.285164 2.869490 4.698360 2.225172 5.287467 7.415967 7.290627 3.456962 2.778289 5.248714 4.211694 6.675951 1.098103 6.927903 7.276957 8.472261 7.395832 8.351578 7.012920 7.336034 4.603713 6.864062 7.299974 7.229977 0.000000 1.000415 2.018875 6.124316 6.685455 4.467491 3.883290 3.253161 4.376835 4.591599 1.941734 3.768320 5.745763 4.074970 3.886593 2.342919 6.064723 6.975180 7.066051 8.286201 4.633734 4.942208 4.630106 4.915966 3.326044 4.808450 4.280560 3.122157 8.085759 9.135303 8.427437 8.494531 5.704064 0.000000 3.674001 1.065357 6.979206 4.958763 1.488310 5.767440 4.431569 4.651092 3.884909 3.240735 2.455693 6.117441 6.288189 6.103064 1.956671 4.930638 6.829420 6.323585 8.326498 2.221908 6.565702 6.465905 7.321705 5.810746 7.184819 6.089989 5.665461 7.102211 8.880710 8.730598 8.717532 3.274855 3.071013 0.000000 C15H14O5 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 0 260.15749999999986 AuxInfo=1/0/N:13,14,19,18,20,6,17,11,16,7,9,8,12,15,10,5,4,3,2,1/E:(1,2)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1,18.1/rA:34OOO1O1O1CC3C3C3C3C3C3CCC3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s1s7;s9;s3s8;s6;s6;s2s10s11;s4s9;s12;s16s17;s17;s5s11;s6;s13;s13;s13;s14;s14;s14;s18;s19;s19;s19;s20;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3892593 0.3508889 0.1943583 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= 11026 NPrTT= 57078 LenC2= 9911 LenP2D= 32455. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.19D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 223 223 223 223 223 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -954.544978655136 -954.637860347898 -0.092881692762 -954.683321081012 -0.045460733115 -952.283440630767 2.399880450246 -954.535595983834 -2.252155353067 -954.756894564124 -0.221298580290 -954.867084276451 -0.110189712327 -954.916021602401 -0.048937325950 -954.925796626868 -0.009775024468 -954.928930665006 -0.003134038137 -954.929109296880 -0.000178631874 -954.929161531298 -0.000052234418 -954.929168966868 -0.000007435569 -954.929141887236 0.000027079631 -954.929141764331 0.000000122905 -954.929142183484 -0.000000419153 -954.929142202133 -0.000000018650 -954.929142281490 -0.000000079357 -954.929142288186 -0.000000006696 -954.929142288780 -0.000000000595 -954.929142288797 -0.000000000016 -954.929142288803 -0.000000000006 -954.929142289 22 9.504752869814e+02 -5.331492306102e+03 1.875608197512e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956733. IVT= 177682 IEndB= 177682 NGot= 939524096 MDV= 598571744 LenX= 598571744 LenY= 598519319 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= 26106 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= 939523524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346789172. 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= 26106 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= 1.12D-14 1.00D-09 XBig12= 1.42D+03 1.96D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.12D-14 1.00D-09 XBig12= 7.97D+02 3.90D+00. 102 vectors produced by pass 2 Test12= 1.12D-14 1.00D-09 XBig12= 2.73D+00 1.46D-01. 102 vectors produced by pass 3 Test12= 1.12D-14 1.00D-09 XBig12= 2.45D-03 3.60D-03. 78 vectors produced by pass 4 Test12= 1.12D-14 1.00D-09 XBig12= 6.09D-07 5.78D-05. 17 vectors produced by pass 5 Test12= 1.12D-14 1.00D-09 XBig12= 4.27D-11 4.87D-07. 2 vectors produced by pass 6 Test12= 1.12D-14 1.00D-09 XBig12= 7.73D-15 6.98D-09. InvSVY: IOpt=1 It= 1 EMax= 9.95D-14 Solved reduced A of dimension 505 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 245.752 10.204 251.682 0.753 -4.773 94.612 547.835 63.767 707.157 -5.712 -39.082 153.600 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2926.200S 2017-10-17T12:02:43.000+02:00 -18.81664 -18.81455 -18.80096 -18.78163 -18.77689 -10.01578 -10.01404 -10.00974 -10.00913 -9.99829 -9.96186 -9.95846 -9.95819 -9.95789 -9.95666 -9.93954 -9.91330 -9.91274 -9.88166 -9.88004 -1.02097 -0.99537 -0.97505 -0.96940 -0.96780 -0.82266 -0.78039 -0.75262 -0.72030 -0.70091 -0.67104 -0.63298 -0.62473 -0.61269 -0.59391 -0.57984 -0.54781 -0.54071 -0.51518 -0.48839 -0.47518 -0.46701 -0.44729 -0.43476 -0.42747 -0.42000 -0.41295 -0.40903 -0.39792 -0.38758 -0.38554 -0.38249 -0.37647 -0.37475 -0.36511 -0.36353 -0.35752 -0.34973 -0.34865 -0.34384 -0.34031 -0.32180 -0.30929 -0.30281 -0.29737 -0.28505 -0.26580 -0.25535 -0.24740 -0.22533 -0.22226 -0.22003 -0.16211 -0.12871 -0.06470 -0.06214 -0.01556 0.02453 0.02750 0.07975 0.08977 0.09380 0.10124 0.10425 0.11666 0.11970 0.12449 0.12983 0.13241 0.13848 0.14339 0.14938 0.15478 0.15745 0.16435 0.17684 0.18139 0.18381 0.18822 0.19271 0.19603 0.21087 0.21655 0.22155 0.22279 0.22869 0.23451 0.23641 0.23943 0.25305 0.26229 0.26654 0.27417 0.27737 0.28271 0.29173 0.29799 0.31304 0.31672 0.32431 0.33035 0.33641 0.33844 0.34120 0.35014 0.35654 0.36495 0.37030 0.37189 0.38570 0.39390 0.40261 0.40974 0.41827 0.42698 0.43419 0.43897 0.44439 0.45530 0.46622 0.47454 0.48038 0.48705 0.49444 0.50250 0.52010 0.52478 0.53986 0.54424 0.56987 0.58192 0.58935 0.60208 0.62085 0.62759 0.65396 0.66252 0.66749 0.69681 0.71816 0.74033 0.75036 0.75799 0.77257 0.78592 0.80247 0.82016 0.83708 0.85413 0.87773 0.87921 0.89747 0.90620 0.93035 0.94598 0.97268 0.98254 0.98326 0.99243 1.01287 1.02334 1.03980 1.05699 1.06136 1.06996 1.08238 1.09319 1.09568 1.11941 1.12570 1.13341 1.15600 1.17351 1.18406 1.19708 1.21546 1.22612 1.25862 1.26693 1.28280 1.28890 1.32404 1.43533 1.64330 1.64960 1.71302 1.73462 1.77214 22.23808 22.45344 22.49798 22.53551 22.56670 22.57476 22.60385 22.60638 22.62005 22.63971 22.68296 22.69706 22.70583 22.72154 22.78863 41.49589 41.50636 41.51803 41.52338 41.54644 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 O O O O O 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 -0.422159 -0.450674 -0.184055 -0.237844 -0.298082 -0.175726 0.296790 0.092244 0.207182 -0.034577 0.208202 -0.147458 -0.721642 -0.725040 -0.118029 0.029195 0.417143 -0.518970 -0.789314 -0.192655 0.264155 0.234457 0.215629 0.245740 0.216600 0.211159 0.260002 0.273657 0.225889 0.247023 0.263367 0.297919 0.402050 0.407823 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 O O O O O C C C C C C C C C C C C C C C -0.020109 -0.042850 -0.184055 -0.237844 -0.298082 0.088429 0.296790 0.092244 0.207182 -0.034577 0.208202 -0.147458 -0.025816 -0.037279 -0.118029 0.029195 0.417143 -0.245313 -0.053035 0.105263 0.00000 6.92074794e-01 4.90672324e-01 3.10969704e-01 2.45751852e+02 1.02038669e+01 2.51682061e+02 7.53450075e-01 -4.77307583e+00 9.46121261e+01 -7.8944 -3.2060 -1.6380 -0.0002 -0.0002 0.0005 25.1075 46.2033 55.3400 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 25.0875 46.1538 55.3376 71.8045 108.7569 118.0085 144.6912 175.2626 188.5888 204.4291 207.6927 229.5240 237.4171 255.4047 276.3456 288.4603 301.5514 321.7542 334.3497 338.8528 385.2741 392.9847 410.8059 419.7457 433.9400 453.5979 494.0568 516.6028 582.5402 586.9689 599.6672 614.4632 638.4974 669.2696 704.4189 733.5371 754.9775 818.9542 822.3055 829.5734 900.2969 905.0281 927.0813 953.1476 962.4134 971.7959 999.6033 1047.7053 1049.8845 1062.7764 1080.7698 1107.0112 1132.8740 1162.1688 1199.3944 1212.3180 1254.1267 1274.9049 1282.5895 1296.4584 1307.5172 1315.6473 1348.1142 1356.4768 1371.3028 1374.8360 1387.8347 1398.1845 1414.8426 1442.3679 1443.8501 1458.9616 1465.5874 1476.6926 1480.8764 1496.4352 1516.1917 1533.9215 1550.2723 1565.9888 1598.3852 1661.6397 2405.4232 2985.0985 2988.1824 2989.8524 3068.5502 3071.2372 3074.9534 3084.4873 3103.1710 3108.5641 3116.7841 3117.8988 3148.2263 3415.6790 7.7210 3.8800 4.3262 4.1217 1.7366 1.9428 6.3802 2.9574 2.6886 2.0658 2.6635 1.9992 1.2714 2.9386 3.6334 5.3190 4.4626 5.5265 6.5869 7.8158 5.3147 6.0227 3.6768 5.1718 5.9573 4.8012 9.6035 5.2653 4.4568 4.5498 1.2301 5.8512 6.8880 4.2703 4.5473 7.0080 7.8359 7.2499 6.9748 3.5932 2.6998 1.5744 1.1969 4.7542 1.4074 1.7133 1.7792 1.5772 2.7231 1.0560 3.6902 2.8732 2.1368 2.4047 3.5180 2.3750 1.8912 2.7250 2.6480 1.3782 2.1583 1.6770 3.0399 2.4497 1.1866 4.8485 1.2686 1.2519 3.4598 2.5042 1.2922 1.0885 1.0463 1.0526 1.0555 1.0672 7.5110 6.3609 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