Gaussian 09 GINC-KIMIK2021 CBGUSER 000036971 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 199.56949999999995 0 1 AuxInfo=1/0/N:13,9,10,11,12,8,6,7,14,4,5,1,2,3/E:(2,3)(4,5)(7,8)/CRV:9.3,14.1/rA:29ClOO1CCCCCCCCCCC3HHHHHHHHHHHHHHH/rB:;;;s1;;;s4s5;s4s6;s4s7;s5s6;s5s7;s6s7;s2s3s4;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13627.inp" -scrdir="/scratch/" chk=000036971.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000036971 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 35 16 16 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 34.9688527 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 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 3 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 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 1 2 2 3 4 4 4 4 5 5 5 6 6 6 6 7 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 5 14 29 14 8 9 10 14 8 11 12 9 11 13 15 10 12 13 16 17 18 19 20 21 22 23 24 25 26 27 28 1.7868 1.3554 0.9809 1.222 1.5423 1.5416 1.5414 1.5019 1.5417 1.5414 1.5415 1.5383 1.5396 1.5382 1.0957 1.5384 1.5396 1.5382 1.0957 1.099 1.099 1.0979 1.0977 1.0977 1.098 1.0977 1.0978 1.0977 1.0978 1.0969 1.0969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 8 8 8 9 9 10 1 1 1 8 8 11 9 9 9 11 11 13 10 10 10 12 12 13 4 4 4 5 5 17 4 4 4 6 6 19 4 4 4 7 7 21 5 5 5 6 6 23 5 5 5 7 7 25 6 6 6 7 7 27 2 2 3 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 29 9 10 14 10 14 14 8 11 12 11 12 12 11 13 15 13 15 15 12 13 16 13 16 16 5 17 18 17 18 18 6 19 20 19 20 20 7 21 22 21 22 22 6 23 24 23 24 24 7 25 26 25 26 26 7 27 28 27 28 28 3 4 4 111.9362 109.1415 109.1426 109.2413 109.1528 110.0895 110.0524 109.6887 109.6796 109.6789 109.2668 109.2659 109.245 109.1788 109.23 109.7394 109.2443 109.6945 109.7367 109.1825 109.2203 109.7356 109.2438 109.6998 109.7417 109.8331 110.2075 110.2107 110.0951 110.0957 106.3462 110.0823 110.3163 111.029 109.9441 109.2091 106.1841 110.0898 111.0373 110.3194 109.2026 109.9379 106.177 109.914 110.5225 110.526 109.5075 109.5251 106.7897 109.9083 110.532 110.5243 109.5193 109.5051 106.796 110.1246 109.9503 109.9488 109.9517 109.9444 106.8671 124.2647 110.6832 125.0519 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 29 29 9 9 9 10 10 10 14 14 14 8 8 8 10 10 10 14 14 14 8 8 8 9 9 9 14 14 14 8 8 9 9 10 10 1 1 1 11 11 11 12 12 12 1 1 1 8 8 8 12 12 12 1 1 1 8 8 8 11 11 11 11 11 11 13 13 13 15 15 15 9 9 9 13 13 13 15 15 15 9 9 9 11 11 11 15 15 15 12 12 12 13 13 13 16 16 16 10 10 10 13 13 13 16 16 16 10 10 10 12 12 12 16 16 16 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 3 4 5 17 18 5 17 18 5 17 18 6 19 20 6 19 20 6 19 20 7 21 22 7 21 22 7 21 22 2 3 2 3 2 3 4 17 18 4 17 18 4 17 18 6 23 24 6 23 24 6 23 24 7 25 26 7 25 26 7 25 26 4 19 20 4 19 20 4 19 20 5 23 24 5 23 24 5 23 24 7 27 28 7 27 28 7 27 28 4 21 22 4 21 22 4 21 22 5 25 26 5 25 26 5 25 26 6 27 28 6 27 28 6 27 28 0.044 179.922 -59.6052 61.8583 178.9284 59.6104 -178.9261 -61.856 179.9802 -58.5563 58.5139 59.7674 -61.7416 -179.1775 -59.4419 179.0491 61.6133 179.6601 58.1511 -59.2848 -59.761 179.1815 61.7473 59.4475 -61.61 -179.0441 -179.6317 59.3107 -58.1234 179.958 -0.1651 60.1257 -119.9974 -60.2312 119.6457 179.996 58.4651 -58.4688 59.7331 -61.7977 -178.7316 -59.7426 178.7266 61.7927 179.9011 58.9139 -59.0875 -59.8305 179.1824 61.181 59.6581 -61.329 -179.3305 -179.9014 59.0943 -58.9198 59.8311 -61.1732 -179.1873 -59.6581 179.3377 61.3235 -59.8367 61.8939 178.0243 59.5641 -178.7053 -62.5749 179.9055 -58.3639 57.7664 59.7858 -178.6188 -61.8254 -59.6061 61.9893 178.7827 -179.9288 -58.3333 58.46 -59.6736 61.6336 179.0291 59.6866 -179.0061 -61.6106 179.9834 -58.7093 58.6861 59.8266 -178.0234 -61.9088 -59.5699 62.5801 178.6948 -179.9091 -57.7591 58.3556 -59.7732 61.8381 178.6343 59.6088 -178.78 -61.9837 179.9405 -58.4483 58.348 59.6689 -61.6376 -179.0313 -59.6897 179.0038 61.6102 -179.9957 58.6978 -58.6958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 174 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 29 29 29 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= 7021 NPrTT= 34791 LenC2= 6698 LenP2D= 23143. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.26D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00742 0.00962 0.00966 0.00970 0.01107 0.01129 0.01139 0.02279 0.02809 0.02836 0.04011 0.04083 0.04247 0.04276 0.04470 0.04515 0.04607 0.04638 0.04680 0.04794 0.04832 0.05072 0.05282 0.05331 0.05763 0.05813 0.06117 0.06359 0.06383 0.06756 0.07227 0.07285 0.07471 0.07535 0.07561 0.07600 0.07696 0.07721 0.07728 0.08613 0.08781 0.09132 0.09217 0.09426 0.09534 0.14480 0.15044 0.15056 0.17625 0.24529 0.24971 0.25026 0.25271 0.25613 0.25731 0.26072 0.26091 0.26200 0.26467 0.28109 0.28503 0.28545 0.29620 0.33538 0.33792 0.33811 0.33900 0.33908 0.33926 0.33930 0.33940 0.33944 0.33974 0.33993 0.34026 0.34160 0.34221 0.35131 0.50014 0.51814 0.84600 RFO step: Lambda=-8.44877220D-07. 1 2 0.00027577 0.00000023 0.00000090 0.00000088 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 3.64366 2.65994 1.88143 2.36443 2.94664 2.96021 2.96032 2.87712 2.90748 2.90792 2.90789 2.93248 2.94490 2.93412 2.09171 2.93249 2.94491 2.93413 2.09171 2.08635 2.08634 2.09311 2.08793 2.08794 2.09311 2.08896 2.08928 2.08928 2.08896 2.09309 2.09302 1.89802 1.90885 1.90879 1.90837 1.89694 1.92053 1.92025 1.87680 1.88600 1.88596 1.93805 1.93804 1.93643 1.91412 1.91394 1.90353 1.91135 1.90216 1.91866 1.91412 1.91393 1.90351 1.91135 1.90218 1.91866 1.88861 1.92468 1.92466 1.92785 1.92789 1.87052 1.91032 1.91245 1.91218 1.92067 1.92982 1.87813 1.91031 1.91216 1.91243 1.92982 1.92068 1.87817 1.88293 1.91988 1.91922 1.93027 1.93140 1.88047 1.88293 1.91923 1.91989 1.93139 1.93025 1.88047 1.90770 1.92117 1.92028 1.92119 1.92027 1.87309 2.11316 1.95085 2.21918 -0.00030 -3.14147 -1.03772 1.07266 3.13505 1.03778 -3.13503 -1.07263 3.14143 -1.03138 1.03102 1.03540 -1.07224 -3.12902 -1.04742 3.12812 1.07134 3.13201 1.02436 -1.03242 -1.03544 3.12901 1.07220 1.04742 -1.07132 -3.12812 -3.13183 1.03262 -1.02419 3.14024 -0.00090 1.04335 -2.09779 -1.04631 2.09574 3.14158 1.03317 -1.03319 1.08162 -1.02679 -3.09315 -1.08169 3.09308 1.02672 -3.13785 1.03841 -1.02992 -1.08347 3.09278 1.02445 1.08077 -1.02617 -3.09449 3.13783 1.02991 -1.03843 1.08349 -1.02443 -3.09278 -1.08076 3.09451 1.02616 -1.04391 1.05873 3.13120 1.05556 -3.12499 -1.05251 -3.12575 -1.02311 1.04937 1.05180 -3.13097 -1.04849 -1.04925 1.05116 3.13365 3.13447 -1.04830 1.03418 -1.05166 1.06042 3.12113 1.04950 -3.12160 -1.06090 3.13887 -1.03223 1.02847 1.04392 -3.13123 -1.05869 -1.05554 1.05249 3.12503 3.12578 -1.04937 1.02316 -1.05179 1.04850 3.13097 1.04924 -3.13365 -1.05119 -3.13446 -1.03417 1.04830 1.05166 -1.06041 -3.12112 -1.04949 3.12163 1.06092 -3.13889 1.03222 -1.02849 -0.00002 -0.00027 -0.00004 -0.00034 0.00014 -0.00009 -0.00009 0.00025 -0.00002 -0.00004 -0.00005 0.00000 0.00010 0.00002 0.00001 0.00000 0.00010 0.00002 0.00001 0.00006 0.00006 0.00009 0.00008 0.00009 0.00009 0.00006 0.00007 0.00007 0.00006 0.00008 0.00008 0.00025 -0.00002 -0.00002 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00005 -0.00006 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00004 0.00001 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00000 0.00001 -0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00003 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00055 -0.00030 -0.00016 -0.00015 -0.00001 -0.00012 -0.00012 -0.00008 0.00012 0.00004 0.00004 0.00002 0.00005 0.00001 -0.00006 0.00002 0.00005 0.00001 -0.00006 0.00004 0.00004 0.00003 0.00006 0.00006 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00002 0.00009 -0.00006 -0.00006 -0.00013 0.00010 0.00007 0.00008 0.00009 0.00011 0.00011 -0.00011 -0.00011 -0.00009 0.00000 0.00000 0.00004 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00005 -0.00002 -0.00001 -0.00001 0.00016 -0.00005 -0.00004 0.00002 0.00002 -0.00011 0.00002 0.00003 0.00013 0.00001 -0.00001 -0.00020 0.00003 0.00014 0.00004 -0.00001 0.00001 -0.00020 0.00009 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0.00003 0.00010 -0.00010 0.00001 0.00008 -0.00012 -0.00002 0.00005 -0.00015 -0.00002 -0.00010 0.00001 0.00000 -0.00008 0.00003 0.00003 -0.00005 0.00006 0.00015 -0.00040 0.00001 -0.00037 0.00052 -0.00031 -0.00033 0.00078 -0.00024 -0.00028 -0.00028 -0.00008 0.00025 0.00004 0.00003 -0.00008 0.00025 0.00005 0.00003 0.00011 0.00012 0.00022 0.00018 0.00018 0.00023 0.00012 0.00016 0.00016 0.00012 0.00016 0.00017 0.00160 -0.00028 -0.00027 -0.00002 0.00014 0.00020 0.00022 -0.00027 -0.00009 -0.00009 0.00006 0.00006 0.00030 0.00002 -0.00003 0.00009 -0.00002 -0.00030 0.00023 0.00003 -0.00003 0.00009 -0.00002 -0.00030 0.00023 0.00009 0.00001 0.00001 -0.00001 -0.00001 -0.00009 0.00018 0.00003 0.00015 -0.00001 -0.00011 -0.00026 0.00017 0.00016 0.00004 -0.00010 0.00000 -0.00026 -0.00021 0.00022 0.00019 -0.00011 -0.00013 0.00003 -0.00021 0.00019 0.00022 -0.00013 -0.00010 0.00003 -0.00002 0.00001 0.00005 0.00001 0.00006 -0.00010 -0.00014 -0.00002 0.00016 0.00005 -0.00004 0.00008 0.00013 0.00003 -0.00008 -0.00003 -0.00012 0.00002 0.00007 -0.00003 -0.00011 -0.00024 -0.00004 0.00030 0.00017 0.00037 -0.00019 -0.00031 -0.00011 0.00012 0.00004 0.00024 -0.00030 -0.00038 -0.00017 0.00018 0.00010 0.00030 0.00017 0.00008 0.00041 0.00032 -0.00004 -0.00013 0.00000 -0.00006 0.00006 0.00024 0.00018 0.00030 -0.00024 -0.00030 -0.00018 0.00021 0.00034 0.00005 -0.00013 -0.00001 -0.00029 0.00020 0.00033 0.00004 -0.00022 -0.00005 -0.00034 0.00013 0.00030 0.00001 -0.00021 -0.00004 -0.00033 -0.00014 0.00001 -0.00038 -0.00017 -0.00002 -0.00041 0.00015 0.00030 -0.00008 0.00001 0.00009 -0.00003 0.00004 0.00012 0.00000 -0.00005 0.00003 -0.00008 0.00005 0.00005 -0.00004 0.00005 0.00005 -0.00004 -0.00019 -0.00020 -0.00028 0.00014 0.00038 -0.00001 0.00016 0.00040 0.00001 -0.00016 0.00008 -0.00031 -0.00001 0.00003 -0.00008 -0.00003 0.00000 -0.00011 0.00005 0.00008 -0.00003 -0.00005 -0.00004 0.00004 -0.00005 -0.00005 0.00003 0.00019 0.00019 0.00028 -0.00040 -0.00070 -0.00015 -0.00052 0.00051 -0.00043 -0.00046 0.00069 -0.00013 -0.00024 -0.00024 -0.00006 0.00030 0.00006 -0.00002 -0.00006 0.00031 0.00006 -0.00002 0.00016 0.00016 0.00025 0.00023 0.00024 0.00025 0.00015 0.00019 0.00019 0.00015 0.00020 0.00019 0.00169 -0.00034 -0.00033 -0.00016 0.00024 0.00027 0.00031 -0.00018 0.00002 0.00002 -0.00005 -0.00005 0.00022 0.00002 -0.00003 0.00014 -0.00004 -0.00031 0.00022 0.00002 -0.00003 0.00014 -0.00004 -0.00032 0.00023 0.00024 -0.00004 -0.00003 0.00001 0.00001 -0.00020 0.00020 0.00007 0.00029 0.00001 -0.00012 -0.00045 0.00020 0.00029 0.00007 -0.00012 0.00000 -0.00046 -0.00012 0.00029 0.00024 -0.00012 -0.00021 -0.00008 -0.00012 0.00024 0.00029 -0.00021 -0.00012 -0.00008 -0.00002 0.00005 0.00006 0.00005 0.00007 -0.00021 0.00034 -0.00031 -0.00002 0.00021 -0.00022 0.00005 0.00020 -0.00009 -0.00005 0.00009 -0.00020 0.00002 0.00017 -0.00012 -0.00008 -0.00025 0.00009 0.00038 0.00021 0.00055 -0.00031 -0.00049 -0.00015 0.00008 -0.00009 0.00026 -0.00038 -0.00055 -0.00020 0.00029 0.00012 0.00047 0.00039 -0.00008 0.00074 0.00027 0.00007 -0.00040 0.00000 -0.00012 0.00012 0.00011 -0.00001 0.00022 -0.00011 -0.00022 0.00001 0.00029 0.00034 0.00011 0.00006 0.00011 -0.00012 0.00013 0.00018 -0.00005 -0.00030 -0.00011 -0.00034 -0.00007 0.00012 -0.00011 -0.00013 0.00005 -0.00018 -0.00019 0.00002 -0.00061 -0.00024 -0.00003 -0.00066 0.00010 0.00031 -0.00032 -0.00002 0.00019 -0.00012 0.00003 0.00024 -0.00007 -0.00003 0.00018 -0.00013 0.00006 0.00014 -0.00005 0.00005 0.00012 -0.00006 -0.00023 -0.00015 -0.00034 0.00019 0.00061 -0.00003 0.00024 0.00066 0.00002 -0.00010 0.00032 -0.00032 0.00002 0.00012 -0.00019 -0.00002 0.00007 -0.00023 0.00003 0.00013 -0.00018 -0.00006 -0.00014 0.00004 -0.00005 -0.00013 0.00006 0.00022 0.00015 0.00033 3.64326 2.65924 1.88128 2.36391 2.94715 2.95978 2.95986 2.87781 2.90735 2.90768 2.90765 2.93242 2.94521 2.93417 2.09168 2.93243 2.94522 2.93419 2.09169 2.08651 2.08650 2.09336 2.08816 2.08818 2.09336 2.08911 2.08947 2.08947 2.08911 2.09329 2.09321 1.89971 1.90851 1.90845 1.90822 1.89719 1.92080 1.92055 1.87662 1.88603 1.88599 1.93801 1.93800 1.93665 1.91414 1.91391 1.90366 1.91131 1.90185 1.91888 1.91414 1.91390 1.90365 1.91131 1.90187 1.91889 1.88885 1.92465 1.92463 1.92787 1.92790 1.87032 1.91052 1.91252 1.91247 1.92067 1.92971 1.87767 1.91052 1.91245 1.91250 1.92971 1.92068 1.87771 1.88281 1.92017 1.91946 1.93015 1.93120 1.88039 1.88281 1.91948 1.92018 1.93118 1.93013 1.88040 1.90768 1.92122 1.92035 1.92123 1.92034 1.87288 2.11349 1.95053 2.21916 -0.00009 3.14150 -1.03767 1.07286 3.13496 1.03772 -3.13493 -1.07283 3.14145 -1.03121 1.03090 1.03533 -1.07249 -3.12893 -1.04704 3.12833 1.07189 3.13170 1.02388 -1.03256 -1.03536 3.12892 1.07246 1.04704 -1.07187 -3.12833 -3.13154 1.03274 -1.02372 3.14063 -0.00098 1.04408 -2.09752 -1.04624 2.09535 3.14159 1.03306 -1.03307 1.08173 -1.02680 -3.09293 -1.08180 3.09286 1.02673 -3.13755 1.03875 -1.02981 -1.08341 3.09289 1.02434 1.08089 -1.02599 -3.09455 3.13753 1.02980 -1.03878 1.08342 -1.02432 -3.09289 -1.08089 3.09456 1.02599 -1.04410 1.05875 3.13059 1.05531 -3.12501 -1.05317 -3.12565 -1.02280 1.04905 1.05178 -3.13078 -1.04861 -1.04922 1.05141 3.13357 3.13444 -1.04812 1.03405 -1.05160 1.06056 3.12108 1.04955 -3.12148 -1.06096 3.13864 -1.03238 1.02813 1.04411 -3.13062 -1.05873 -1.05530 1.05315 3.12505 3.12567 -1.04906 1.02284 -1.05177 1.04863 3.13079 1.04921 -3.13358 -1.05142 -3.13443 -1.03403 1.04813 1.05159 -1.06056 -3.12108 -1.04954 3.12150 1.06097 -3.13867 1.03237 -1.02815 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000339 0.000047 0.001842 0.000276 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.714886e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 3 4 4 4 4 5 5 5 6 6 6 6 7 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 5 14 29 14 8 9 10 14 8 11 12 9 11 13 15 10 12 13 16 17 18 19 20 21 22 23 24 25 26 27 28 1.9281 1.4076 0.9956 1.2512 1.5593 1.5665 1.5665 1.5225 1.5386 1.5388 1.5388 1.5518 1.5584 1.5527 1.1069 1.5518 1.5584 1.5527 1.1069 1.1041 1.104 1.1076 1.1049 1.1049 1.1076 1.1054 1.1056 1.1056 1.1054 1.1076 1.1076 -DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 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 14 8 8 8 9 9 10 1 1 1 8 8 11 9 9 9 11 11 13 10 10 10 12 12 13 4 4 4 5 5 17 4 4 4 6 6 19 4 4 4 7 7 21 5 5 5 6 6 23 5 5 5 7 7 25 6 6 6 7 7 27 2 2 3 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 29 9 10 14 10 14 14 8 11 12 11 12 12 11 13 15 13 15 15 12 13 16 13 16 16 5 17 18 17 18 18 6 19 20 19 20 20 7 21 22 21 22 22 6 23 24 23 24 24 7 25 26 25 26 26 7 27 28 27 28 28 3 4 4 108.7484 109.3689 109.3654 109.3417 108.6869 110.0384 110.022 107.5329 108.06 108.0578 111.0423 111.0417 110.9493 109.6711 109.6607 109.064 109.5123 108.9858 109.9311 109.6709 109.6599 109.0633 109.5124 108.9871 109.9314 108.2091 110.2761 110.2751 110.4578 110.4598 107.1731 109.4534 109.5753 109.5599 110.0462 110.5708 107.6088 109.4529 109.5584 109.5741 110.5708 110.0468 107.6114 107.8838 110.0009 109.9633 110.5963 110.6613 107.743 107.8842 109.964 110.0014 110.6604 110.5954 107.7433 109.3032 110.0747 110.0241 110.0759 110.0234 107.32 121.0749 111.7752 127.1499 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 29 29 9 9 9 10 10 10 14 14 14 8 8 8 10 10 10 14 14 14 8 8 8 9 9 9 14 14 14 8 8 9 9 10 10 1 1 1 11 11 11 12 12 12 1 1 1 8 8 8 12 12 12 1 1 1 8 8 8 11 11 11 11 11 11 13 13 13 15 15 15 9 9 9 13 13 13 15 15 15 9 9 9 11 11 11 15 15 15 12 12 12 13 13 13 16 16 16 10 10 10 13 13 13 16 16 16 10 10 10 12 12 12 16 16 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 3 4 5 17 18 5 17 18 5 17 18 6 19 20 6 19 20 6 19 20 7 21 22 7 21 22 7 21 22 2 3 2 3 2 3 4 17 18 4 17 18 4 17 18 6 23 24 6 23 24 6 23 24 7 25 26 7 25 26 7 25 26 4 19 20 4 19 20 4 19 20 5 23 24 5 23 24 5 23 24 7 27 28 7 27 28 7 27 28 4 21 22 4 21 22 4 21 22 5 25 26 5 25 26 5 25 26 6 27 28 6 27 28 6 27 -0.0172 180.0071 -59.4569 61.459 179.6254 59.4603 -179.6238 -61.4574 179.9906 -59.0935 59.0729 59.3243 -61.4348 -179.2797 -60.0128 179.2281 61.3832 179.4508 58.6917 -59.1532 -59.3263 179.2789 61.4324 60.0129 -61.3819 -179.2283 -179.4406 59.1646 -58.6819 179.9225 -0.0514 59.7795 -120.1944 -59.9489 120.0772 179.9995 59.1965 -59.1975 61.9725 -58.8305 -177.2245 -61.9765 177.2204 58.8265 -179.7854 59.4963 -59.0101 -62.0784 177.2033 58.6969 61.9233 -58.795 -177.3014 179.7844 59.0097 -59.4978 62.0792 -58.6956 -177.203 -61.9229 177.3024 58.7949 -59.8118 60.6606 179.4046 60.479 -179.0485 -60.3046 -179.0922 -58.6197 60.1242 60.2635 -179.3916 -60.0742 -60.1177 60.2273 179.5447 179.5918 -60.0632 59.2542 -60.2556 60.7578 178.8275 60.1318 -178.8547 -60.785 179.8439 -59.1427 58.927 59.8124 -179.4061 -60.6586 -60.478 60.3035 179.051 179.0938 -60.1247 58.6228 -60.2633 60.0748 179.3914 60.1168 -179.5451 -60.2285 -179.5915 -59.2534 60.0632 60.2555 -60.7572 -178.8272 -60.1313 178.856 60.7861 -179.8452 59.1421 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 199.56949999999995 AuxInfo=1/0/N:13,9,10,11,12,8,6,7,14,4,5,1,2,3/E:(2,3)(4,5)(7,8)/CRV:9.3,14.1/rA:29ClOO1CCCCCCCCCCC3HHHHHHHHHHHHHHH/rB:;;;s1;;;s4s5;s4s6;s4s7;s5s6;s5s7;s6s7;s2s3s4;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.396356 0.000000 5.298643 2.279390 0.000000 4.114627 2.351833 2.420186 0.000000 1.786832 4.873856 4.279768 2.523753 0.000000 4.112467 4.276002 4.772421 2.524194 2.522446 0.000000 4.112513 4.276270 4.770402 2.524223 2.522472 2.521901 0.000000 2.725063 3.690060 2.750076 1.542347 1.541736 2.953642 2.953617 0.000000 4.590240 2.859429 3.466402 1.541602 2.949013 1.538322 2.950072 2.512900 0.000000 4.590270 2.859610 3.463462 1.541395 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9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 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 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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 0.74381 1.22406 0.97414 1.01079 1.07728 0.93572 1.79615 1.79013 1.80269 0.22794 0.22840 0.22747 0.83892 0.76252 0.92135 0.80991 0.67410 0.96283 1.13228 0.85942 0.95002 0.87236 1.02559 1.18762 1.26815 0.21217 0.39280 0.50957 1.13247 0.85921 0.97419 0.84109 1.29511 1.09288 1.01399 0.39935 0.22859 0.36133 1.17425 0.81391 0.72615 0.50131 0.85888 0.88802 0.87959 -0.01535 -0.07073 -0.07318 1.17444 0.81386 0.71333 0.73538 0.84674 0.78644 0.90699 0.08538 0.06208 0.10276 1.17429 0.81411 0.72054 0.57914 0.85712 0.87362 0.90070 0.01995 0.05872 0.11893 1.17429 0.81411 0.72054 0.57919 0.85704 0.87354 0.90078 0.01996 0.05857 0.11917 1.17426 0.81408 0.71934 0.65500 0.84375 0.88670 0.94575 0.01271 0.13634 0.31994 1.17425 0.81412 0.72009 0.66353 0.89017 0.91129 0.87871 0.11808 0.21546 0.14849 1.17425 0.81412 0.72009 0.66355 0.89017 0.91140 0.87862 0.11825 0.21556 0.14827 1.17427 0.81413 0.72181 0.62655 0.91442 0.87752 0.88150 0.19414 0.07631 0.13223 1.17427 0.81413 0.72180 0.62660 0.91436 0.87759 0.88140 0.19412 0.07656 0.13197 1.17425 0.81418 0.72117 0.63670 0.92328 0.89349 0.86118 0.22491 0.16054 0.04442 1.17455 0.81375 0.80829 0.19651 0.92215 0.83434 0.72019 0.16414 0.08672 0.20359 0.52228 0.26003 0.52227 0.26002 0.51392 0.23613 0.51393 0.23595 0.51846 0.26617 0.51646 0.24386 0.51648 0.24385 0.51844 0.26614 0.51704 0.25797 0.51677 0.25918 0.51679 0.25913 0.51698 0.25811 0.51919 0.27329 0.51926 0.27254 0.47814 0.13993 1.0438 3.8860 0.0004 4.0237 -88.3898 -99.2602 -86.5026 -0.2619 -0.0050 0.0073 2.9944 -7.8760 4.8816 -0.2619 -0.0050 0.0073 116.4156 58.2065 0.0198 13.4183 46.1190 0.0092 20.5333 12.0477 0.0027 0.0340 -1644.4862 -1123.4785 -518.1973 -86.1844 -0.0851 -105.4033 -0.0521 -0.0553 -0.0446 -574.3940 -406.2376 -265.4342 0.0570 -0.0411 -44.5587 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 0 199.56949999999995 AuxInfo=1/0/N:13,9,10,11,12,8,6,7,14,4,5,1,2,3/E:(2,3)(4,5)(7,8)/CRV:9.3,14.1/rA:29ClOO1CCCCCCCCCCC3HHHHHHHHHHHHHHH/rB:;;;s1;;;s4s5;s4s6;s4s7;s5s6;s5s7;s6s7;s2s3s4;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.570643 0.000000 5.445724 2.316222 0.000000 4.220868 2.426788 2.486835 0.000000 1.928142 4.935232 4.355466 2.509572 0.000000 4.223281 4.361953 4.859722 2.545797 2.503850 0.000000 4.223252 4.362884 4.859045 2.545838 2.503847 2.532871 0.000000 2.805763 3.778752 2.834463 1.559294 1.538570 2.978407 2.978400 0.000000 4.715027 2.932855 3.544011 1.566475 2.945554 1.551803 2.975892 2.550571 0.000000 4.715005 2.934236 3.543075 1.566532 2.945552 2.975880 1.551805 2.550562 2.545649 0.000000 2.815188 5.231820 5.040277 2.984170 1.538803 1.558376 2.975023 2.536787 2.542581 3.594349 0.000000 2.815138 5.232588 5.039611 2.984195 1.538789 2.975025 1.558379 2.536767 3.594351 2.542582 2.535552 0.000000 4.714491 4.661601 5.469305 2.988296 2.941249 1.552667 1.552676 3.594030 2.537750 2.537746 2.540802 2.540814 0.000000 5.316896 1.407581 1.251204 1.522504 3.856498 3.893370 3.893241 2.514355 2.531062 2.530856 4.372868 4.372742 4.382940 0.000000 4.999048 5.002835 5.669550 3.506520 3.467372 1.106884 3.499914 3.974853 2.180675 3.979337 2.185427 3.976430 2.192645 4.701682 0.000000 4.999020 5.004214 5.668543 3.506564 3.467377 3.499916 1.106885 3.974846 3.979346 2.180670 3.976436 2.185448 2.192656 4.701487 4.352456 0.000000 2.962953 4.069148 2.768920 2.200796 2.184845 3.372338 3.984146 1.104050 2.802243 3.517958 2.780329 3.497951 4.341256 2.755285 4.184586 5.024422 0.000000 2.962990 4.069784 2.768047 2.200779 2.184864 3.984133 3.372295 1.104043 3.517933 2.802181 3.497981 2.780304 4.341227 2.755100 5.024411 4.184539 1.776973 0.000000 4.835199 3.276988 3.493793 2.200757 3.344950 2.193916 3.983725 2.794744 1.107625 3.512745 2.787819 4.340552 3.504911 2.762537 2.510255 5.030030 2.591079 3.804012 0.000000 5.779796 2.594532 3.912188 2.198525 3.948563 2.198576 3.366249 3.511481 1.104885 2.784131 3.511898 4.340297 2.787987 2.764920 2.526571 4.189198 3.807305 4.365067 1.785509 0.000000 5.779779 2.596099 3.911334 2.198561 3.948560 3.366221 2.198583 3.511475 2.784116 1.104891 4.340284 3.511906 2.787973 2.764727 4.189174 2.526570 4.365101 3.807245 3.792981 2.565383 0.000000 4.835132 3.279086 3.492116 2.200790 3.344920 3.983702 2.193925 2.794687 3.512723 1.107624 4.340531 2.787810 3.504915 2.762172 5.030012 2.510276 3.803974 2.590959 4.365278 3.792983 1.785543 0.000000 2.971495 6.244463 6.115028 3.990509 2.180257 2.205112 3.364156 3.495474 3.511254 4.337798 1.105430 2.771978 2.790883 5.431890 2.531630 4.183479 3.781099 4.338828 3.799633 4.369494 5.062641 5.055894 0.000000 2.966303 5.454870 5.016326 3.370218 2.179904 2.206071 3.980533 2.772329 2.793248 4.339990 1.105602 3.494546 3.510892 4.526116 2.527483 5.025189 2.557322 3.773816 2.581080 3.807313 5.061070 5.057833 1.785842 0.000000 2.966246 5.456120 5.015181 3.370252 2.179900 3.980530 2.206061 2.772305 4.339986 2.793238 3.494554 1.105601 3.510896 4.525904 5.025181 2.527487 3.773775 2.557292 5.057857 5.061075 3.807314 2.581059 3.772925 4.334175 0.000000 2.971454 6.245108 6.114476 3.990528 2.180250 3.364160 2.205103 3.495461 4.337802 3.511248 2.771980 1.105429 2.790890 5.431787 4.183474 2.531640 4.338801 3.781088 5.055911 5.062653 4.369493 3.799624 2.548515 3.772920 1.785845 0.000000 5.782675 4.484481 5.744453 3.383276 3.948817 2.195038 2.195060 4.345861 2.785548 2.785554 3.509199 3.509219 1.107617 4.549781 2.528148 2.528174 5.069186 5.069150 3.795602 2.578015 2.578006 3.795626 3.802693 4.367086 4.367098 3.802707 0.000000 4.837268 5.768943 6.481963 3.996367 3.341053 2.194360 2.194358 4.340119 3.504482 3.504475 2.786179 2.786189 1.107579 5.442766 2.525974 2.525980 5.060211 5.060190 4.356663 3.798465 3.798450 4.356666 2.578579 3.799267 3.799270 2.578586 1.784373 0.000000 7.284370 0.995612 2.376900 3.287677 5.762831 5.307949 5.308659 4.480034 3.829627 3.830608 6.113095 6.113703 5.656998 1.968093 5.913484 5.914563 4.641883 4.642391 3.998739 3.487130 3.488213 4.000326 7.154373 6.243876 6.244884 7.154893 5.460990 6.764238 0.000000 0.9471588 0.5140048 0.4172187 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= 176 177 177 177 177 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 7021 NPrTT= 34791 LenC2= 6675 LenP2D= 22996. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.43D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 176 176 177 177 177 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1037.53600270775 -1037.53545146734 0.000551240412 -1037.79962715519 -0.264175687856 -1037.67178127078 0.127845884415 -1037.86294660845 -0.191165337667 -1037.87197570852 -0.009029100068 -1037.87249996620 -0.000524257685 -1037.87253218773 -0.000032221528 -1037.87253302342 -0.000000835694 -1037.87247364880 0.000059374622 -1037.87247419951 -0.000000550706 -1037.87247398514 0.000000214364 -1037.87247425567 -0.000000270525 -1037.87247426546 -0.000000009795 -1037.87247426563 -0.000000000172 -1037.87247426569 -0.000000000060 -1037.87247426566 0.000000000034 -1037.87247427 17 1.034506235783e+03 -4.658804639554e+03 1.477510595502e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 939524096 MDV= 812501955 LenX= 812501955 LenY= 812469830 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.10656751e-01 1.52887401e+00 1.67325217e-04 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 17 8 8 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 -0.024445723 -0.035089125 -0.000015792 0.015540296 0.027740234 -0.000090681 0.022164681 -0.041665197 -0.000000181 -0.007626754 -0.000902651 -0.000162858 0.024247275 0.035642845 0.000046292 0.001375250 -0.003447701 0.005763815 0.001400383 -0.003467450 -0.005795837 -0.003201686 -0.004664103 -0.000033877 0.000291598 0.008171942 -0.007787023 0.000225979 0.008193917 0.007960891 -0.003094136 0.000682578 -0.003609149 -0.003133920 0.000733222 0.003558674 -0.000788112 0.004253620 0.000008733 -0.029950626 0.012459288 0.000148792 -0.001115773 0.002873344 -0.006094857 -0.001112914 0.002859533 0.006092864 0.000353319 -0.002060469 -0.003442671 0.000370916 -0.002086165 0.003473918 0.000815946 -0.005030572 -0.004886054 0.004543337 0.003371800 0.002299421 0.004552372 0.003394783 -0.002309483 0.000811804 -0.005028475 0.004849889 -0.006441726 -0.000198193 0.001584499 0.000965616 -0.005457143 -0.003588086 0.000963333 -0.005488995 0.003602029 -0.006348750 -0.000227440 -0.001582793 0.004185331 0.006148108 0.000002975 -0.006959517 0.002046777 -0.000001925 0.011412200 -0.003758312 0.000008475 0.041665197 0.010290732 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1037.88432437994 -1037.88463822900 -0.000313849061 -1037.88463914102 -0.000000912022 -1037.88463993530 -0.000000794284 -1037.88442335367 0.000216581631 -1037.88442286545 0.000000488220 -1037.88442370263 -0.000000837176 -1037.88442411952 -0.000000416892 -1037.88442413753 -0.000000018013 -1037.88442413805 -0.000000000516 -1037.88442413818 -0.000000000130 -1037.88442413820 -0.000000000017 -1037.88442414 12 1.033679849287e+03 -4.621819483061e+03 1.459518109045e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 939524096 MDV= 812501955 LenX= 812501955 LenY= 812469830 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= 15931 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 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 -100.667852 -18.815381 -18.772333 -10.039002 -9.966547 -9.940038 -9.915649 -9.915640 -9.907199 -9.907173 -9.903811 -9.903126 -9.903116 -9.900757 -9.146803 -6.971753 -6.959307 -6.959305 -1.021073 -0.940475 -0.816607 -0.751805 -0.724883 -0.710656 -0.676145 -0.618677 -0.617875 -0.602634 -0.541853 -0.529119 -0.524556 -0.479904 -0.439025 -0.421961 -0.417177 -0.414785 -0.411464 -0.408115 -0.382889 -0.380637 -0.379214 -0.363369 -0.357151 -0.355024 -0.341872 -0.310375 -0.308601 -0.303708 -0.303028 -0.298728 -0.280086 -0.279331 -0.265931 -0.263050 -0.239230 -0.237749 -0.233492 -0.059139 -0.024267 0.031992 0.071433 0.089363 0.095168 0.100190 0.111859 0.112184 0.115945 0.126412 0.130244 0.134697 0.148912 0.152300 0.161120 0.169433 0.174495 0.176814 0.181031 0.182935 0.189172 0.191260 0.201317 0.217408 0.220292 0.222086 0.248780 0.257782 0.260902 0.263257 0.272057 0.275093 0.286534 0.292740 0.317877 0.320606 0.340114 0.348235 0.363922 0.364907 0.374976 0.390821 0.405994 0.429098 0.440649 0.447115 0.456293 0.468130 0.475585 0.475846 0.491352 0.510289 0.510425 0.516612 0.521839 0.528636 0.550096 0.556409 0.597927 0.612293 0.672811 0.677137 0.682560 0.684020 0.698590 0.759063 0.760319 0.790405 0.805704 0.825535 0.836629 0.844937 0.846994 0.880026 0.901411 0.930947 0.931708 0.941709 0.990360 1.027417 1.031879 1.034102 1.048950 1.055087 1.088432 1.133498 1.160315 1.172533 1.189949 1.200640 1.204899 1.213061 1.230444 1.249987 1.289527 1.374994 1.378873 1.409433 1.481703 1.489841 1.602036 1.728660 5.936156 5.937913 5.963859 8.784666 22.385067 22.503223 22.570648 22.580630 22.605530 22.663201 22.664822 22.668671 22.681901 22.681950 22.697098 41.458763 41.538074 217.674423 137.016980 29.115993 29.116894 15.955883 15.960286 15.957694 15.958632 15.958876 15.956652 15.956931 15.955754 15.955970 15.956992 15.957340 21.398109 20.480371 20.496610 20.496616 2.505881 2.857239 1.332243 2.018497 1.510145 1.391685 2.336861 1.474672 1.430399 1.673143 1.309772 1.662536 1.477211 1.093227 1.758566 1.664894 1.046362 1.062118 1.590682 1.390507 1.398515 1.149318 1.313478 1.285908 1.220249 1.626253 2.064268 1.326521 1.313783 1.322374 1.318636 1.304409 2.365311 1.585314 1.664467 1.427144 2.334745 2.249116 2.330895 2.328575 2.387145 1.556689 1.218906 1.160058 1.090096 1.209662 1.475447 1.098035 1.261539 1.143475 1.380128 1.491574 1.932684 1.355724 1.536494 1.557860 1.388480 1.523929 1.369065 1.346905 1.502821 1.234964 1.482082 1.568854 1.593992 1.452473 1.904839 1.595183 1.563692 1.515027 1.569848 0.958140 1.283742 1.355935 1.380463 1.595726 2.117270 2.063984 2.231887 1.912544 2.195676 1.918981 1.596362 2.735864 2.093462 2.399795 2.245815 2.403483 2.207535 2.436470 2.186979 2.321047 2.293517 2.345502 2.293841 2.299701 2.003553 2.439691 2.547751 2.696319 1.658890 2.526263 2.341290 1.940650 1.680573 2.932654 2.782267 2.458594 2.996986 2.248849 2.893156 2.517956 2.562596 2.572337 2.991155 3.090706 3.144731 2.815045 2.959869 3.178010 3.168770 3.183781 3.121105 3.143914 3.018275 2.855602 2.775335 3.173364 2.800050 2.744081 2.753796 3.112279 2.740325 2.855820 2.914060 2.905705 2.858680 3.270079 3.014158 3.206169 4.762895 5.196433 16.521739 16.521580 16.579438 34.818988 57.411711 57.414043 57.418249 57.418792 57.411146 57.385620 57.405335 57.363288 57.387823 57.385359 57.392679 105.853753 105.841004 561.843538 1.033679849287D+03 PT1241.700S Thu May 4 11:18:53 2017 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 Cl O O 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 -0.008205 -0.409972 -0.198213 0.317142 -0.227392 -0.117112 -0.117185 -0.507877 -0.534190 -0.534275 -0.412884 -0.412815 -0.454131 0.075781 0.217697 0.217704 0.249950 0.250120 0.215374 0.239681 0.239669 0.215428 0.224992 0.224055 0.224086 0.224910 0.207526 0.208198 0.381936 0.00000 -9.94004 -9.91565 -9.91564 -9.90720 -9.90717 -9.90381 -9.90313 -9.90312 -9.90076 -9.14680 -6.97175 -6.95931 -6.95931 -1.02107 -0.94048 -0.81661 -0.75180 -0.72488 -0.71066 -0.67614 -0.61868 -0.61788 -0.60263 -0.54185 -0.52912 -0.52456 -0.47990 -0.43902 -0.42196 -0.41718 -0.41478 -0.41146 -0.40811 -0.38289 -0.38064 -0.37921 -0.36337 -0.35715 -0.35502 -0.34187 -0.31037 -0.30860 -0.30371 -0.30303 -0.29873 -0.28009 -0.27933 -0.26593 -0.26305 -0.23923 -0.23775 -0.23349 -0.05914 -0.02427 0.03199 0.07143 0.08936 0.09517 0.10019 0.11186 0.11218 0.11594 0.12641 0.13024 0.13470 0.14891 0.15230 0.16112 0.16943 0.17449 0.17681 0.18103 0.18294 0.18917 0.19126 0.20132 0.21741 0.22029 0.22209 0.24878 0.25778 0.26090 0.26326 0.27206 0.27509 0.28653 0.29274 0.31788 0.32061 0.34011 0.34824 0.36392 0.36491 0.37498 0.39082 0.40599 0.42910 0.44065 0.44712 0.45629 0.46813 0.47559 0.47585 0.49135 0.51029 0.51042 0.51661 0.52184 0.52864 0.55010 0.55641 0.59793 0.61229 0.67281 0.67714 0.68256 0.68402 0.69859 0.75906 0.76032 0.79040 0.80570 0.82554 0.83663 0.84494 0.84699 0.88003 0.90141 0.93095 0.93171 0.94171 0.99036 1.02742 1.03188 1.03410 1.04895 1.05509 1.08843 1.13350 1.16032 1.17253 1.18995 1.20064 1.20490 1.21306 1.23044 1.24999 1.28953 1.37499 1.37887 1.40943 1.48170 1.48984 1.60204 1.72866 5.93616 5.93791 5.96386 8.78467 22.38507 22.50322 22.57065 22.58063 22.60553 22.66320 22.66482 22.66867 22.68190 22.68195 22.69710 41.45876 41.53807 217.67442 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 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 -100.66785 -18.81538 -18.77233 -10.03900 -9.96655 -9.94004 -9.91565 -9.91564 -9.90720 -9.90717 -9.90381 -9.90313 -9.90312 -9.90076 -9.14680 -6.97175 -6.95931 -6.95931 -1.02107 -0.94048 -0.81661 -0.75180 -0.72488 -0.71066 -0.67614 -0.61868 -0.61788 -0.60263 -0.54185 -0.52912 -0.52456 -0.47990 -0.43902 -0.42196 -0.41718 -0.41478 -0.41146 -0.40811 -0.38289 -0.38064 -0.37921 -0.36337 -0.35715 -0.35502 -0.34187 -0.31037 -0.30860 -0.30371 -0.30303 -0.29873 -0.28009 -0.27933 -0.26593 -0.26305 -0.23923 -0.23775 -0.23349 -0.05914 -0.02427 0.03199 0.07143 0.08936 0.09517 0.10019 0.11186 0.11218 0.11594 0.12641 0.13024 0.13470 0.14891 0.15230 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0.05427 0.00950 0.00008 -0.06063 -0.02729 -0.00009 0.02322 -0.05155 -0.00992 0.03963 -0.00149 -0.01242 -0.00814 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|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 0.74383 1.22404 0.97430 1.01140 1.07825 0.93153 1.79584 1.78948 1.80226 0.22848 0.22906 0.22793 0.82870 0.74686 0.91077 0.84960 0.71878 0.98838 1.13237 0.85936 0.95290 0.89400 1.00685 1.16993 1.26664 0.22505 0.40425 0.51901 1.13254 0.85915 0.97749 0.85460 1.27960 1.08433 1.01103 0.40106 0.24506 0.36868 1.17433 0.81392 0.72352 0.53106 0.84038 0.87779 0.87205 -0.01428 -0.05535 -0.05607 1.17461 0.81381 0.72203 0.72756 0.82275 0.74021 0.90575 0.07301 0.09514 0.04188 1.17433 0.81412 0.71992 0.59167 0.84894 0.86449 0.89626 0.01946 0.06091 0.12314 1.17433 0.81412 0.71993 0.59166 0.84892 0.86444 0.89633 0.01945 0.06072 0.12335 1.17428 0.81410 0.72060 0.66199 0.83938 0.88162 0.94690 0.01747 0.12699 0.32881 1.17430 0.81414 0.71993 0.67555 0.88347 0.90452 0.86942 0.11490 0.20920 0.14456 1.17430 0.81414 0.71993 0.67556 0.88347 0.90460 0.86930 0.11499 0.20930 0.14438 1.17429 0.81415 0.72233 0.64079 0.91120 0.87147 0.87963 0.19605 0.08537 0.13372 1.17429 0.81415 0.72233 0.64079 0.91121 0.87156 0.87954 0.19608 0.08559 0.13347 1.17429 0.81420 0.72017 0.65124 0.91876 0.88680 0.85303 0.21555 0.15650 0.05245 1.17470 0.81373 0.80855 0.26247 0.90248 0.81367 0.70117 0.15302 0.07821 0.20981 0.51738 0.26744 0.51737 0.26744 0.51107 0.23760 0.51106 0.23755 0.51387 0.27491 0.51269 0.24919 0.51270 0.24926 0.51387 0.27488 0.51293 0.26105 0.51269 0.26181 0.51269 0.26181 0.51293 0.26105 0.51422 0.28093 0.51443 0.28179 0.47266 0.14584 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 Cl O O 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 -0.079469 -0.430367 -0.213544 0.292639 -0.116753 -0.113256 -0.113251 -0.512128 -0.509980 -0.509962 -0.429006 -0.429012 -0.442988 0.082190 0.215187 0.215189 0.251329 0.251382 0.211217 0.238114 0.238041 0.211245 0.226013 0.225500 0.225508 0.226018 0.204848 0.203790 0.381505 0.00000 3.69960835e-01 1.65556848e+00 4.75251832e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9403 4.2080 0.0012 4.3118 -90.7180 -100.3972 -86.3668 -2.1183 -0.0073 -0.0011 1.7760 -7.9032 6.1272 -2.1183 -0.0073 -0.0011 114.2266 63.9884 0.0201 15.9989 48.5590 -0.0112 20.0096 12.3054 0.0156 0.0123 -1734.7790 -1177.4625 -522.8236 -116.1178 -0.1179 -125.4228 -0.1253 0.0597 -0.1054 -608.4108 -420.5646 -274.4873 -0.0383 0.0235 -48.3504 0 -1037.8844241 7.803E-9 1.113E-4 1.3203952,-5.8758008,4.5554057,-1.5748964,-0.0054235,-0.0008327 C01 [X(C11H15Cl1O2)] 0.3699608 1.6555685 0.0004753 @ 0.000014330 0.000021689 -0.000000710 -0.000129805 -0.000400705 0.000022701 -0.000143116 0.000298946 0.000023366 -0.000062387 0.000365955 0.000029679 -0.000023749 0.000081097 0.000000439 0.000103385 0.000086533 -0.000005991 0.000102862 0.000089451 0.000010061 -0.000172938 0.000002946 -0.000000091 -0.000107311 -0.000120985 0.000210605 -0.000114115 -0.000125476 -0.000220145 -0.000021895 -0.000114136 0.000101970 -0.000022677 -0.000115536 -0.000102942 0.000035038 -0.000082892 -0.000000056 0.000482150 -0.000202220 -0.000070948 -0.000014298 -0.000019767 -0.000021153 -0.000015801 -0.000020482 0.000020901 0.000005974 -0.000042896 -0.000038260 0.000004798 -0.000044137 0.000038469 0.000038490 -0.000031897 -0.000085865 0.000056138 0.000059257 -0.000041225 0.000057613 0.000061369 0.000042551 0.000037359 -0.000032131 0.000087113 -0.000056376 0.000038282 -0.000019459 0.000007918 -0.000016331 -0.000071572 0.000007350 -0.000016945 0.000070554 -0.000056215 0.000038041 0.000018356 0.000040467 0.000074940 0.000000395 -0.000057680 0.000049338 -0.000000274 0.000004492 0.000118692 0.000001533 199.56949999999995 AuxInfo=1/0/N:13,9,10,11,12,8,6,7,14,4,5,1,2,3/E:(2,3)(4,5)(7,8)/CRV:9.3,14.1/rA:29ClOO1CCCCCCCCCCC3HHHHHHHHHHHHHHH/rB:;;;s1;;;s4s5;s4s6;s4s7;s5s6;s5s7;s6s7;s2s3s4;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000036971 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H15ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 199.56949999999995 0 1 AuxInfo=1/0/N:13,9,10,11,12,8,6,7,14,4,5,1,2,3/E:(2,3)(4,5)(7,8)/CRV:9.3,14.1/rA:29ClOO1CCCCCCCCCCC3HHHHHHHHHHHHHHH/rB:;;;s1;;;s4s5;s4s6;s4s7;s5s6;s5s7;s6s7;s2s3s4;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14029.inp" -scrdir="/scratch/" chk=000036971-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000036971 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 35 16 16 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 34.9688527 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 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 3 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 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| 0.001122 0.000256 0.009314 0.002501 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.910727e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1090.7370573046 178 408 178 57 57 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 29 29 29 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 0 199.56949999999995 AuxInfo=1/0/N:13,9,10,11,12,8,6,7,14,4,5,1,2,3/E:(2,3)(4,5)(7,8)/CRV:9.3,14.1/rA:29ClOO1CCCCCCCCCCC3HHHHHHHHHHHHHHH/rB:;;;s1;;;s4s5;s4s6;s4s7;s5s6;s5s7;s6s7;s2s3s4;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.570643 0.000000 5.445724 2.316222 0.000000 4.220868 2.426788 2.486836 0.000000 1.928141 4.935232 4.355466 2.509573 0.000000 4.223281 4.361953 4.859722 2.545797 2.503850 0.000000 4.223253 4.362884 4.859046 2.545839 2.503847 2.532872 0.000000 2.805764 3.778752 2.834464 1.559294 1.538570 2.978406 2.978401 0.000000 4.715027 2.932855 3.544012 1.566475 2.945555 1.551803 2.975893 2.550571 0.000000 4.715005 2.934236 3.543075 1.566532 2.945552 2.975879 1.551805 2.550562 2.545650 0.000000 2.815188 5.231820 5.040278 2.984170 1.538803 1.558376 2.975023 2.536787 2.542581 3.594348 0.000000 2.815137 5.232589 5.039611 2.984196 1.538790 2.975025 1.558380 2.536767 3.594352 2.542582 2.535553 0.000000 4.714492 4.661601 5.469305 2.988296 2.941250 1.552668 1.552675 3.594030 2.537750 2.537746 2.540802 2.540815 0.000000 5.316896 1.407581 1.251204 1.522504 3.856498 3.893370 3.893242 2.514355 2.531063 2.530856 4.372868 4.372742 4.382940 0.000000 4.999048 5.002835 5.669550 3.506520 3.467372 1.106884 3.499914 3.974853 2.180675 3.979337 2.185427 3.976431 2.192645 4.701682 0.000000 4.999020 5.004213 5.668544 3.506564 3.467378 3.499916 1.106885 3.974846 3.979346 2.180669 3.976435 2.185448 2.192656 4.701487 4.352456 0.000000 2.962954 4.069148 2.768920 2.200796 2.184845 3.372338 3.984146 1.104050 2.802243 3.517958 2.780329 3.497952 4.341256 2.755284 4.184586 5.024422 0.000000 2.962990 4.069784 2.768048 2.200779 2.184864 3.984132 3.372296 1.104043 3.517933 2.802180 3.497981 2.780303 4.341227 2.755101 5.024411 4.184539 1.776973 0.000000 4.835200 3.276988 3.493793 2.200757 3.344951 2.193916 3.983726 2.794745 1.107624 3.512745 2.787820 4.340553 3.504911 2.762538 2.510255 5.030030 2.591080 3.804012 0.000000 5.779796 2.594532 3.912188 2.198525 3.948563 2.198576 3.366249 3.511481 1.104885 2.784131 3.511898 4.340298 2.787987 2.764920 2.526571 4.189197 3.807305 4.365067 1.785508 0.000000 5.779779 2.596099 3.911334 2.198562 3.948561 3.366221 2.198584 3.511475 2.784116 1.104892 4.340284 3.511907 2.787973 2.764727 4.189174 2.526570 4.365101 3.807245 3.792981 2.565384 0.000000 4.835132 3.279085 3.492116 2.200790 3.344920 3.983702 2.193925 2.794687 3.512723 1.107624 4.340531 2.787810 3.504915 2.762173 5.030012 2.510275 3.803974 2.590959 4.365278 3.792983 1.785543 0.000000 2.971495 6.244463 6.115028 3.990509 2.180257 2.205112 3.364156 3.495474 3.511254 4.337798 1.105430 2.771978 2.790884 5.431890 2.531630 4.183480 3.781099 4.338828 3.799633 4.369495 5.062642 5.055894 0.000000 2.966303 5.454871 5.016326 3.370219 2.179904 2.206070 3.980533 2.772329 2.793248 4.339990 1.105602 3.494547 3.510893 4.526117 2.527483 5.025189 2.557323 3.773817 2.581081 3.807313 5.061071 5.057833 1.785842 0.000000 2.966247 5.456120 5.015181 3.370252 2.179900 3.980530 2.206060 2.772305 4.339986 2.793238 3.494554 1.105600 3.510895 4.525904 5.025181 2.527487 3.773775 2.557292 5.057857 5.061075 3.807314 2.581058 3.772926 4.334175 0.000000 2.971453 6.245108 6.114476 3.990527 2.180250 3.364161 2.205103 3.495461 4.337802 3.511248 2.771980 1.105429 2.790890 5.431787 4.183474 2.531640 4.338801 3.781087 5.055912 5.062653 4.369494 3.799623 2.548516 3.772920 1.785844 0.000000 5.782675 4.484481 5.744453 3.383276 3.948817 2.195038 2.195059 4.345861 2.785548 2.785554 3.509199 3.509219 1.107616 4.549781 2.528148 2.528174 5.069186 5.069150 3.795601 2.578014 2.578007 3.795626 3.802693 4.367086 4.367098 3.802707 0.000000 4.837268 5.768943 6.481963 3.996366 3.341053 2.194360 2.194357 4.340119 3.504482 3.504475 2.786178 2.786189 1.107579 5.442766 2.525974 2.525980 5.060211 5.060190 4.356662 3.798464 3.798450 4.356666 2.578579 3.799267 3.799270 2.578586 1.784372 0.000000 7.284370 0.995612 2.376900 3.287677 5.762831 5.307949 5.308660 4.480034 3.829628 3.830609 6.113095 6.113704 5.656997 1.968093 5.913484 5.914563 4.641883 4.642391 3.998739 3.487130 3.488213 4.000326 7.154373 6.243876 6.244884 7.154893 5.460990 6.764238 0.000000 C11H15ClO2 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 0 199.56949999999995 AuxInfo=1/0/N:13,9,10,11,12,8,6,7,14,4,5,1,2,3/E:(2,3)(4,5)(7,8)/CRV:9.3,14.1/rA:29ClOO1CCCCCCCCCCC3HHHHHHHHHHHHHHH/rB:;;;s1;;;s4s5;s4s6;s4s7;s5s6;s5s7;s6s7;s2s3s4;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9471587 0.5140048 0.4172187 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= 7021 NPrTT= 34791 LenC2= 6675 LenP2D= 22996. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.43D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 176 176 176 176 176 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1037.56629827968 -1037.54057786317 0.025720416504 -1037.79471939480 -0.254141531627 -1037.58330536235 0.211414032450 -1037.85967220671 -0.276366844357 -1037.88338543605 -0.023713229340 -1037.88472875689 -0.001343320841 -1037.88481881874 -0.000090061849 -1037.88482182319 -0.000003004455 -1037.88457559421 0.000246228983 -1037.88457637275 -0.000000778539 -1037.88457621280 0.000000159951 -1037.88457641791 -0.000000205108 -1037.88457644454 -0.000000026630 -1037.88457644484 -0.000000000301 -1037.88457644487 -0.000000000034 -1037.88457644489 -0.000000000013 -1037.88457644 17 1.033679050417e+03 -4.621818826823e+03 1.459518142656e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890018. IVT= 116092 IEndB= 116092 NGot= 402653184 MDV= 275630747 LenX= 275630747 LenY= 275598622 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= 15931 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129782471. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 7.66D-15 1.11D-09 XBig12= 1.48D+02 4.84D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 7.66D-15 1.11D-09 XBig12= 6.29D+01 3.00D+00. 87 vectors produced by pass 2 Test12= 7.66D-15 1.11D-09 XBig12= 1.72D-01 8.23D-02. 87 vectors produced by pass 3 Test12= 7.66D-15 1.11D-09 XBig12= 1.50D-04 1.53D-03. 52 vectors produced by pass 4 Test12= 7.66D-15 1.11D-09 XBig12= 2.32D-08 1.39D-05. 6 vectors produced by pass 5 Test12= 7.66D-15 1.11D-09 XBig12= 1.52D-12 9.86D-08. 2 vectors produced by pass 6 Test12= 7.66D-15 1.11D-09 XBig12= 7.75D-16 2.95D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 408 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 138.644 6.582 125.913 -0.004 -0.005 101.847 219.617 25.030 232.738 -0.012 -0.026 169.459 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1635.800S Thu May 4 18:08:50 2017 -100.66783 -18.81537 -18.77232 -10.03900 -9.96658 -9.94004 -9.91567 -9.91566 -9.90720 -9.90717 -9.90383 -9.90316 -9.90315 -9.90076 -9.14678 -6.97173 -6.95929 -6.95929 -1.02107 -0.94047 -0.81663 -0.75179 -0.72490 -0.71066 -0.67614 -0.61868 -0.61788 -0.60263 -0.54186 -0.52912 -0.52456 -0.47993 -0.43902 -0.42196 -0.41719 -0.41480 -0.41146 -0.40811 -0.38290 -0.38063 -0.37921 -0.36338 -0.35716 -0.35500 -0.34186 -0.31038 -0.30860 -0.30370 -0.30303 -0.29873 -0.28008 -0.27933 -0.26593 -0.26305 -0.23922 -0.23773 -0.23348 -0.05913 -0.02428 0.03200 0.07143 0.08936 0.09515 0.10020 0.11185 0.11217 0.11594 0.12640 0.13024 0.13469 0.14891 0.15230 0.16112 0.16943 0.17449 0.17681 0.18103 0.18294 0.18915 0.19126 0.20133 0.21741 0.22029 0.22206 0.24877 0.25778 0.26090 0.26326 0.27206 0.27509 0.28654 0.29274 0.31788 0.32061 0.34012 0.34824 0.36392 0.36490 0.37497 0.39080 0.40599 0.42907 0.44065 0.44712 0.45628 0.46814 0.47557 0.47585 0.49135 0.51030 0.51041 0.51660 0.52183 0.52858 0.55008 0.55640 0.59795 0.61232 0.67281 0.67699 0.68257 0.68404 0.69855 0.75909 0.76035 0.79041 0.80569 0.82547 0.83660 0.84495 0.84696 0.87997 0.90136 0.93093 0.93167 0.94170 0.99034 1.02744 1.03182 1.03411 1.04892 1.05507 1.08843 1.13345 1.16031 1.17254 1.18996 1.20063 1.20490 1.21297 1.23039 1.25001 1.28954 1.37499 1.37887 1.40944 1.48168 1.48984 1.60204 1.72867 5.93626 5.93797 5.96385 8.78468 22.38506 22.50321 22.57064 22.58061 22.60552 22.66318 22.66480 22.66866 22.68189 22.68194 22.69708 41.45878 41.53809 217.67445 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 Cl O O 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 -0.079573 -0.430367 -0.213584 0.292798 -0.117661 -0.113757 -0.113755 -0.512181 -0.509921 -0.509902 -0.428557 -0.428557 -0.442492 0.082377 0.215266 0.215268 0.251421 0.251475 0.211201 0.238057 0.237984 0.211230 0.226093 0.225530 0.225539 0.226097 0.204757 0.203711 0.381500 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 Cl O O C C C C C C C C C C C -0.079573 -0.048867 -0.213584 0.292798 -0.117661 0.101510 0.101513 -0.009286 -0.060663 -0.060688 0.023067 0.023079 -0.034024 0.082377 0.00000 7.78165303e-01 1.50731995e+00 -1.41801682e-04 1.38644064e+02 6.58196147e+00 1.25912721e+02 -3.87345258e-03 -4.57032617e-03 1.01846933e+02 -15.4258 -12.7740 -0.0009 0.0006 0.0014 23.0432 39.2159 130.8869 152.6036 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.1470 130.8788 152.6018 194.3004 200.1629 297.6565 310.0906 316.6421 325.1865 337.3027 388.4747 391.8263 428.8173 437.7209 462.5922 500.7129 582.9851 601.5526 641.3110 673.3978 709.1738 715.3993 778.3942 816.8349 830.5838 872.1003 878.3483 879.7218 883.6086 943.6714 961.9091 962.7693 977.2425 990.1529 1014.5847 1040.6556 1048.6393 1050.7273 1100.2644 1103.7350 1103.8965 1110.2666 1157.4529 1168.7172 1220.0414 1247.2933 1267.5130 1276.4325 1277.7193 1282.9618 1285.9687 1291.5097 1312.0860 1315.3627 1321.7797 1338.8385 1342.4941 1345.8515 1354.5213 1451.6466 1453.3607 1464.4386 1465.1744 1467.2788 1487.3089 1646.7168 2976.7444 2986.1858 2988.2136 2995.5692 2998.7177 3010.7344 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