Gaussian 09 GINC-KIMIK2072 CBGUSER 000036575 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 185.56609999999995 0 1 AuxInfo=1/0/N:13,9,11,10,12,6,7,4,5,8,1,3,2/E:(2,3,4,5)(6,7)(8,9)/CRV:12.2,13.1/rA:27ClO1N2CCCCCCCCCCHHHHHHHHHHHHHH/rB:;s2;;;;;s1s3s4s5;s4s6;s4s7;s5s6;s5s7;s6s7;s4;s5;s6;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-672.inp" -scrdir="/scratch/" chk=000036575.chk nprocshared=4 mem=3GB #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 000036575 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 35 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 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 (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 1 2 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 10 10 11 11 12 12 13 13 8 3 8 8 9 10 14 8 11 12 15 9 11 13 16 10 12 13 17 18 19 20 21 22 23 24 25 26 27 1.8038 1.2277 1.5032 1.5528 1.5495 1.5483 1.0976 1.5518 1.5488 1.5477 1.0974 1.539 1.5391 1.537 1.0956 1.5404 1.54 1.5374 1.0957 1.0976 1.0955 1.0953 1.0976 1.0955 1.0976 1.0974 1.0963 1.097 1.0968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 8 8 8 9 9 10 8 8 8 11 11 12 9 9 9 11 11 13 10 10 10 12 12 13 1 1 1 3 3 4 4 4 4 6 6 18 4 4 4 7 7 20 5 5 5 6 6 22 5 5 5 7 7 24 6 6 6 7 7 26 3 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 8 9 10 14 10 14 14 11 12 15 12 15 15 11 13 16 13 16 16 12 13 17 13 17 17 3 4 5 4 5 5 6 18 19 18 19 19 7 20 21 20 21 21 6 22 23 22 23 23 7 24 25 24 25 25 7 26 27 26 27 27 111.19 110.3194 110.1206 111.7738 107.098 108.2036 109.1911 110.1364 110.2108 110.8322 107.2749 109.3872 108.9197 109.7138 108.9626 109.7485 109.0672 109.7505 109.5798 109.9997 108.9432 109.7224 108.8552 109.7388 109.5615 104.2522 110.975 110.9272 111.614 110.3494 108.6966 110.3531 109.6397 110.9758 109.6928 110.0272 106.0598 110.301 111.5614 109.5778 109.7216 109.6217 105.9575 110.3638 111.0974 109.5464 110.0746 109.6309 106.0308 110.2874 109.7625 110.7382 109.8094 109.9194 106.2441 109.7383 110.0606 110.0655 110.0629 110.0567 106.8167 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 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 11 11 11 12 12 12 15 15 15 8 8 8 12 12 12 15 15 15 8 8 8 11 11 11 15 15 15 11 11 11 13 13 13 16 16 16 9 9 9 13 13 13 16 16 16 9 9 9 11 11 11 16 16 16 12 12 12 13 13 13 17 17 17 10 10 10 13 13 13 17 17 17 10 10 10 12 12 12 17 17 17 3 3 3 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 8 8 8 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 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 1 4 5 1 3 5 1 3 5 1 3 5 6 18 19 6 18 19 6 18 19 7 20 21 7 20 21 7 20 21 1 3 4 1 3 4 1 3 4 6 22 23 6 22 23 6 22 23 7 24 25 7 24 25 7 24 25 4 18 19 4 18 19 4 18 19 5 22 23 5 22 23 5 22 23 7 26 27 7 26 27 7 26 27 4 20 21 4 20 21 4 20 21 5 24 25 5 24 25 5 24 25 6 26 27 6 26 27 6 26 27 -89.857 30.0043 150.982 -63.46 -179.2769 58.7874 178.5346 62.7178 -59.218 56.9795 -58.8373 179.2269 -59.0789 179.9905 63.1576 60.7684 -60.1622 -176.9951 178.3619 57.4312 -59.4017 59.2056 -63.0061 179.975 -60.769 177.0193 60.0005 -177.7141 60.0742 -56.9447 63.3402 178.3614 -58.9362 -178.4936 -63.4724 59.2299 -57.8454 57.1758 179.8782 59.5028 -62.8842 -179.6967 -60.4561 177.1568 60.3444 -178.4521 59.1609 -57.6516 -59.178 179.7088 62.7168 60.7334 -60.3797 -177.3717 179.0329 57.9197 -59.0723 58.2852 179.1841 -64.5078 -61.0586 59.8404 176.1485 178.9515 -60.1495 56.1586 -58.552 64.4337 -179.3021 60.7275 -176.2868 -60.0225 -179.2171 -56.2314 60.0329 59.8857 -178.847 -61.377 -59.8596 61.4077 178.8777 179.9798 -58.7529 58.7171 -58.126 65.1633 -178.8692 61.118 -175.5927 -59.6252 -178.942 -55.6527 60.3148 58.0746 179.1599 -64.3031 -61.2232 59.862 176.399 178.8807 -60.034 56.503 -59.9069 178.8271 61.361 60.0477 -61.2182 -178.6843 -179.9464 58.7877 -58.6784 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 162 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 27 27 27 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= 6105 NPrTT= 30204 LenC2= 5900 LenP2D= 20694. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.34D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00645 0.00930 0.00949 0.00991 0.01094 0.01101 0.01878 0.02576 0.02686 0.03636 0.03818 0.03967 0.04044 0.04470 0.04583 0.04608 0.04667 0.04686 0.04700 0.04736 0.04956 0.05016 0.05176 0.05193 0.06050 0.06065 0.06325 0.07165 0.07395 0.07538 0.07768 0.07777 0.07789 0.07821 0.07850 0.07986 0.08469 0.08646 0.08983 0.09084 0.09238 0.10850 0.12730 0.14770 0.16724 0.18069 0.23689 0.24790 0.25265 0.25400 0.25442 0.25637 0.26103 0.26148 0.26359 0.28222 0.28340 0.28475 0.28806 0.33915 0.33944 0.33949 0.33958 0.33973 0.33975 0.34022 0.34045 0.34099 0.34167 0.34175 0.34187 0.34239 0.34420 0.41273 0.90340 RFO step: Lambda=-4.00682390D-06. 1 2 3 0.00103955 0.00000175 0.00000000 0.00001420 0.00001411 0.00001411 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 3.66808 2.39282 2.96752 2.89063 2.93978 2.95718 2.08773 2.89650 2.93486 2.95458 2.08802 2.93890 2.93673 2.93507 2.09203 2.93174 2.93415 2.93434 2.09213 2.09280 2.08867 2.08795 2.09209 2.08899 2.09255 2.09190 2.09325 2.09405 2.09398 1.98611 1.90571 1.88549 1.91590 1.89883 1.94181 1.91512 1.91358 1.87263 1.90554 1.90857 1.93979 1.92250 1.91304 1.91190 1.90690 1.90686 1.90900 1.91611 1.90247 1.91121 1.90909 1.91630 1.90851 1.91615 1.66573 1.93672 1.91166 2.05863 1.90123 1.96563 1.91763 1.89539 1.92382 1.92105 1.93007 1.87515 1.91662 1.92935 1.88537 1.93633 1.92514 1.86992 1.91449 1.92241 1.89755 1.93173 1.92173 1.87531 1.91640 1.89155 1.92781 1.92919 1.92955 1.86855 1.91241 1.92089 1.92178 1.92136 1.91681 1.87026 -1.83750 0.20840 2.47677 -1.14192 -3.03659 1.00829 3.07887 1.18419 -1.05411 0.99109 -0.90358 3.14130 -1.01229 -3.11431 1.11901 1.04174 -1.06028 -3.11015 -3.12964 1.05153 -0.99834 1.02294 -1.11920 3.12320 -1.04387 3.09718 1.05640 3.11120 0.96906 -1.07172 1.15550 2.95632 -1.00862 -3.05666 -1.25583 1.06241 -0.97342 0.82740 -3.13754 1.00549 -1.12487 3.10778 -1.04317 3.10965 1.05912 3.11381 0.98344 -1.06709 -1.04558 3.12875 1.08686 1.02868 -1.08017 -3.12206 -3.11791 1.05642 -0.98546 1.04371 3.13013 -1.08386 -1.04831 1.03811 3.10730 3.13529 -1.06148 1.00771 -1.03760 1.08719 -3.12514 1.05750 -3.10089 -1.03004 -3.12789 -1.00310 1.06775 1.04299 -3.12505 -1.06707 -1.05281 1.06233 3.12031 3.13695 -1.03109 1.02689 -1.04743 1.09058 -3.12341 1.04926 -3.09592 -1.02672 -3.13337 -0.99536 1.07384 1.06360 -3.13361 -1.06781 -1.02995 1.05603 3.12183 -3.13329 -1.04731 1.01848 -1.04532 3.12301 1.06775 1.04291 -1.07195 -3.12721 -3.14156 1.02677 -1.02850 0.00038 0.00012 -0.00109 0.00023 -0.00001 0.00001 0.00010 0.00002 0.00011 -0.00004 0.00011 0.00014 0.00009 0.00008 0.00009 0.00010 0.00010 0.00008 0.00009 0.00011 0.00008 0.00016 0.00007 0.00006 0.00011 0.00009 0.00011 0.00012 0.00011 -0.00014 0.00005 -0.00005 -0.00001 0.00001 0.00002 -0.00002 0.00002 0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00002 -0.00002 0.00001 0.00002 0.00001 0.00001 -0.00003 0.00007 -0.00003 0.00001 0.00005 -0.00007 -0.00003 0.00000 -0.00003 -0.00001 0.00004 0.00001 0.00000 0.00001 0.00000 -0.00005 -0.00001 0.00005 -0.00001 0.00002 0.00000 -0.00005 0.00001 0.00003 0.00000 0.00002 -0.00003 -0.00002 0.00002 0.00000 0.00001 -0.00003 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00003 -0.00001 -0.00012 -0.00004 -0.00002 -0.00013 -0.00005 0.00003 -0.00007 0.00001 0.00003 0.00000 0.00003 0.00000 -0.00003 0.00000 -0.00001 -0.00004 -0.00001 0.00003 0.00003 0.00007 0.00000 -0.00001 0.00004 -0.00002 -0.00002 0.00002 0.00001 0.00007 0.00005 0.00000 0.00006 0.00004 -0.00001 0.00005 0.00004 0.00002 0.00000 0.00003 0.00001 -0.00001 0.00003 0.00002 0.00000 0.00004 -0.00002 -0.00004 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00003 -0.00001 -0.00002 -0.00003 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00004 0.00001 0.00002 0.00004 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 0.00002 0.00000 0.00001 0.00003 -0.00002 -0.00001 0.00001 -0.00003 -0.00004 -0.00001 -0.00003 -0.00004 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00045 -0.00077 -0.00248 0.00090 0.00009 0.00011 -0.00001 -0.00012 0.00036 -0.00026 0.00009 -0.00009 -0.00009 0.00037 0.00005 -0.00009 0.00005 0.00051 0.00004 0.00003 0.00021 0.00038 -0.00007 0.00013 0.00003 -0.00003 0.00013 0.00012 0.00012 0.00060 0.00135 -0.00034 0.00049 0.00011 -0.00097 -0.00061 0.00039 0.00076 0.00029 -0.00024 -0.00075 -0.00038 -0.00059 -0.00007 0.00031 0.00022 0.00003 0.00010 -0.00025 0.00008 -0.00003 -0.00006 0.00019 0.00007 0.00247 0.00071 0.00013 -0.00115 -0.00018 -0.00150 -0.00016 -0.00014 0.00033 0.00028 0.00011 -0.00042 0.00006 0.00021 0.00024 -0.00052 0.00022 -0.00019 0.00040 0.00053 -0.00056 0.00001 0.00015 -0.00057 -0.00003 -0.00011 0.00018 -0.00015 0.00014 -0.00004 -0.00007 0.00014 0.00000 0.00004 0.00031 -0.00042 0.00295 0.00494 0.00191 -0.00005 -0.00301 -0.00046 -0.00075 -0.00371 -0.00115 -0.00008 -0.00305 -0.00049 -0.00015 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0.00011 0.00014 0.00019 0.00008 0.00035 0.00026 0.00019 0.00024 0.00022 -0.00034 0.00017 -0.00047 -0.00010 -0.00034 0.00065 0.00007 0.00069 -0.00068 0.00031 -0.00034 -0.00011 0.00012 -0.00025 0.00026 0.00034 -0.00002 -0.00008 -0.00025 0.00014 0.00006 0.00010 -0.00002 0.00004 -0.00032 -0.00029 -0.00082 -0.00034 0.00103 -0.00008 0.00031 0.00049 -0.00052 -0.00062 0.00051 -0.00007 0.00020 0.00008 -0.00002 -0.00079 0.00027 0.00068 -0.00025 0.00008 -0.00045 -0.00037 -0.00005 0.00053 0.00026 0.00007 -0.00043 -0.00020 0.00066 -0.00024 0.00014 -0.00029 0.00010 0.00004 -0.00003 -0.00019 0.00038 0.00024 -0.00053 0.00076 -0.00060 -0.00027 -0.00144 -0.00002 0.00031 -0.00085 0.00024 0.00057 -0.00060 0.00028 -0.00031 0.00011 -0.00039 -0.00099 -0.00057 -0.00012 -0.00071 -0.00029 -0.00023 -0.00061 0.00016 0.00003 -0.00035 0.00042 -0.00060 -0.00097 -0.00020 0.00037 -0.00015 0.00147 -0.00005 -0.00057 0.00105 -0.00013 -0.00064 0.00097 -0.00074 -0.00044 -0.00028 -0.00012 0.00019 0.00035 0.00003 0.00034 0.00050 -0.00027 -0.00085 -0.00065 -0.00003 -0.00061 -0.00041 -0.00031 -0.00089 -0.00069 0.00028 0.00026 0.00078 0.00030 0.00028 0.00080 0.00024 0.00022 0.00074 0.00030 -0.00024 0.00038 0.00045 -0.00010 0.00053 0.00008 -0.00047 0.00016 -0.00047 -0.00063 -0.00007 -0.00030 -0.00046 0.00009 -0.00004 -0.00020 0.00036 0.00042 0.00063 0.00093 0.00053 0.00073 0.00103 0.00023 0.00044 0.00073 -0.00010 -0.00018 0.00026 -0.00025 -0.00033 0.00011 0.00013 0.00005 0.00049 -0.00003 0.00005 -0.00028 0.00017 0.00025 -0.00009 0.00000 0.00009 -0.00025 0.00182 -0.00023 -0.00533 0.00110 -0.00038 0.00020 0.00028 0.00010 0.00041 -0.00027 0.00035 0.00029 -0.00007 0.00038 0.00024 0.00044 0.00047 0.00036 0.00025 0.00030 0.00033 0.00052 0.00012 0.00021 0.00038 0.00024 0.00033 0.00036 0.00035 0.00026 0.00151 -0.00082 0.00039 -0.00023 -0.00033 -0.00054 0.00107 0.00007 0.00061 -0.00058 -0.00086 -0.00027 -0.00084 0.00018 0.00066 0.00020 -0.00005 -0.00016 -0.00012 0.00014 0.00008 -0.00008 0.00023 -0.00025 0.00214 -0.00012 -0.00023 0.00000 -0.00016 -0.00117 0.00034 -0.00067 -0.00029 0.00079 0.00003 -0.00022 0.00014 0.00019 -0.00055 -0.00025 0.00090 -0.00043 0.00048 0.00009 -0.00093 -0.00004 0.00068 -0.00031 0.00004 -0.00055 -0.00002 0.00051 -0.00010 0.00010 -0.00037 0.00024 0.00004 0.00002 0.00011 -0.00004 0.00321 0.00445 0.00261 -0.00065 -0.00330 -0.00189 -0.00075 -0.00340 -0.00199 0.00016 -0.00248 -0.00108 0.00014 -0.00062 0.00021 -0.00012 -0.00087 -0.00005 -0.00115 -0.00190 -0.00108 0.00131 0.00141 0.00215 0.00010 0.00019 0.00093 0.00098 0.00108 0.00182 0.00078 0.00307 0.00193 0.00072 0.00301 0.00187 0.00078 0.00307 0.00194 0.00041 0.00009 0.00096 0.00004 -0.00028 0.00059 0.00132 0.00100 0.00187 -0.00057 -0.00088 -0.00067 0.00044 0.00012 0.00033 -0.00119 -0.00150 -0.00130 -0.00024 -0.00036 -0.00012 -0.00008 -0.00020 0.00004 -0.00041 -0.00053 -0.00028 -0.00006 0.00034 0.00037 -0.00022 0.00018 0.00020 -0.00032 0.00008 0.00010 -0.00032 -0.00038 -0.00025 0.00048 0.00042 0.00054 0.00050 0.00044 0.00057 0.00024 0.00040 0.00028 0.00015 0.00031 0.00019 -0.00002 0.00015 0.00002 -0.00095 -0.00128 -0.00089 -0.00100 -0.00133 -0.00095 -0.00079 -0.00112 -0.00074 0.00021 0.00013 0.00010 0.00010 0.00002 -0.00001 0.00018 0.00010 0.00007 3.66990 2.39258 2.96220 2.89173 2.93940 2.95739 2.08801 2.89660 2.93528 2.95431 2.08837 2.93919 2.93666 2.93545 2.09227 2.93218 2.93462 2.93470 2.09237 2.09310 2.08899 2.08846 2.09221 2.08920 2.09293 2.09214 2.09358 2.09441 2.09432 1.98638 1.90722 1.88468 1.91630 1.89860 1.94148 1.91458 1.91466 1.87270 1.90615 1.90799 1.93892 1.92223 1.91220 1.91208 1.90755 1.90706 1.90895 1.91596 1.90236 1.91135 1.90917 1.91622 1.90874 1.91590 1.66787 1.93660 1.91143 2.05864 1.90107 1.96446 1.91797 1.89472 1.92353 1.92184 1.93011 1.87493 1.91676 1.92953 1.88482 1.93608 1.92603 1.86949 1.91497 1.92249 1.89662 1.93169 1.92241 1.87501 1.91645 1.89100 1.92779 1.92970 1.92945 1.86865 1.91205 1.92113 1.92182 1.92138 1.91692 1.87022 -1.83429 0.21285 2.47939 -1.14257 -3.03989 1.00640 3.07811 1.18080 -1.05611 0.99126 -0.90606 3.14022 -1.01215 -3.11492 1.11922 1.04162 -1.06115 -3.11020 -3.13078 1.04963 -0.99942 1.02425 -1.11780 3.12535 -1.04377 3.09737 1.05733 3.11219 0.97014 -1.06990 1.15628 2.95939 -1.00669 -3.05594 -1.25283 1.06428 -0.97264 0.83047 -3.13561 1.00591 -1.12478 3.10874 -1.04313 3.10937 1.05971 3.11513 0.98444 -1.06522 -1.04615 3.12787 1.08619 1.02912 -1.08004 -3.12172 -3.11910 1.05492 -0.98676 1.04347 3.12977 -1.08398 -1.04839 1.03791 3.10734 3.13488 -1.06200 1.00743 -1.03766 1.08754 -3.12478 1.05728 -3.10071 -1.02984 -3.12821 -1.00302 1.06785 1.04267 -3.12543 -1.06732 -1.05234 1.06275 3.12085 3.13746 -1.03065 1.02746 -1.04720 1.09098 -3.12314 1.04941 -3.09560 -1.02653 -3.13339 -0.99521 1.07386 1.06265 -3.13488 -1.06870 -1.03095 1.05470 3.12088 -3.13409 -1.04843 1.01775 -1.04511 3.12314 1.06785 1.04300 -1.07193 -3.12722 -3.14139 1.02687 -1.02843 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001087 0.000094 0.006136 0.001039 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.336428e-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 1 2 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 10 10 11 11 12 12 13 13 8 3 8 8 9 10 14 8 11 12 15 9 11 13 16 10 12 13 17 18 19 20 21 22 23 24 25 26 27 1.9411 1.2662 1.5703 1.5297 1.5557 1.5649 1.1048 1.5328 1.5531 1.5635 1.1049 1.5552 1.5541 1.5532 1.1071 1.5514 1.5527 1.5528 1.1071 1.1075 1.1053 1.1049 1.1071 1.1054 1.1073 1.107 1.1077 1.1081 1.1081 -DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = -0.0011|-DE/DX = 0.0002|-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 = 0.0001|-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 = 0.0002|-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 2 8 8 8 9 9 10 8 8 8 11 11 12 9 9 9 11 11 13 10 10 10 12 12 13 1 1 1 3 3 4 4 4 4 6 6 18 4 4 4 7 7 20 5 5 5 6 6 22 5 5 5 7 7 24 6 6 6 7 7 26 3 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 8 9 10 14 10 14 14 11 12 15 12 15 15 11 13 16 13 16 16 12 13 17 13 17 17 3 4 5 4 5 5 6 18 19 18 19 19 7 20 21 20 21 21 6 22 23 22 23 23 7 24 25 24 25 25 7 26 27 26 27 27 113.7959 109.1894 108.0308 109.7731 108.795 111.2578 109.7281 109.6403 107.2937 109.1796 109.3531 111.1417 110.1509 109.6094 109.5437 109.2571 109.2549 109.3775 109.7852 109.0038 109.5042 109.3828 109.796 109.3499 109.7871 95.4395 110.966 109.5303 117.9509 108.9325 112.6226 109.8722 108.5979 110.2269 110.0679 110.5851 107.4384 109.8143 110.5434 108.0239 110.9433 110.3022 107.1386 109.6923 110.1458 108.7215 110.6799 110.107 107.4476 109.8019 108.3776 110.4552 110.5344 110.5548 107.0599 109.5733 110.0589 110.1098 110.0861 109.8252 107.1581 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 2 2 2 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 11 11 11 12 12 12 15 15 15 8 8 8 12 12 12 15 15 15 8 8 8 11 11 11 15 15 15 11 11 11 13 13 13 16 16 16 9 9 9 13 13 13 16 16 16 9 9 9 11 11 11 16 16 16 12 12 12 13 13 13 17 17 17 10 10 10 13 13 13 17 17 17 10 10 10 12 12 12 17 17 3 3 3 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 8 8 8 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 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 1 4 5 1 3 5 1 3 5 1 3 5 6 18 19 6 18 19 6 18 19 7 20 21 7 20 21 7 20 21 1 3 4 1 3 4 1 3 4 6 22 23 6 22 23 6 22 23 7 24 25 7 24 25 7 24 25 4 18 19 4 18 19 4 18 19 5 22 23 5 22 23 5 22 23 7 26 27 7 26 27 7 26 27 4 20 21 4 20 21 4 20 21 5 24 25 5 24 25 5 24 25 6 26 27 6 26 27 6 26 -105.2807 11.9402 141.9086 -65.427 -173.9836 57.7708 176.406 67.8494 -60.3963 56.7855 -51.7711 179.9833 -57.9999 -178.4366 64.1145 59.6872 -60.7495 -178.1984 -179.3151 60.2481 -57.2008 58.61 -64.1256 178.9463 -59.8092 177.4552 60.5271 178.2589 55.5233 -61.4049 66.2051 169.3847 -57.7899 -175.1337 -71.954 60.8714 -55.7731 47.4066 -179.768 57.6106 -64.4506 178.0627 -59.769 178.1698 60.6831 178.4079 56.3468 -61.1399 -59.9073 179.2643 62.2727 58.9393 -61.8891 -178.8807 -178.6429 60.5286 -56.4629 59.8003 179.3434 -62.1009 -60.0637 59.4794 178.0352 179.6388 -60.8181 57.7377 -59.4502 62.2917 -179.0576 60.5903 -177.6678 -59.0171 -179.215 -57.4731 61.1776 59.7592 -179.0521 -61.1384 -60.3217 60.867 178.7807 179.7341 -59.0772 58.8365 -60.0135 62.4854 -178.9583 60.1181 -177.3829 -58.8267 -179.5289 -57.0299 61.5263 60.9398 -179.5424 -61.181 -59.0117 60.5062 178.8675 -179.5245 -60.0066 58.3547 -59.8922 178.9355 61.1777 59.7541 -61.4183 -179.1761 -179.9983 58.8294 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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1.552788 3.547821 2.539112 2.535083 2.533647 2.540682 0.000000 3.008493 2.615133 2.861281 1.104780 3.498489 3.519293 3.509390 2.168822 2.210629 2.199212 3.987619 3.963577 3.995730 0.000000 2.960308 3.862985 2.642451 3.492966 1.104930 3.513453 3.513062 2.164028 3.973967 3.974867 2.206973 2.203555 3.992854 4.316682 0.000000 4.588176 6.133099 5.491853 3.505553 3.501309 1.107053 3.502431 3.949741 2.186291 3.975311 2.186842 3.984318 2.191338 4.364970 4.361062 0.000000 5.820290 4.722486 4.508906 3.511708 3.510937 3.502581 1.107107 3.934439 3.978694 2.184630 3.976369 2.185326 2.191063 4.353637 4.358122 4.351322 0.000000 4.251303 4.937044 4.813251 2.178410 3.978592 2.197066 3.347214 3.469354 1.107463 2.756721 3.508019 4.317586 2.775600 2.534288 5.020264 2.530939 4.166716 0.000000 2.816879 4.659930 4.245647 2.197879 3.384944 2.202051 3.990728 2.794797 1.105275 3.507819 2.806093 4.347732 3.508345 2.539040 4.200523 2.517845 5.034492 1.783747 0.000000 4.572285 2.531510 2.872894 2.209775 3.408451 3.993325 2.202970 2.785405 3.507838 1.104893 4.361079 2.798640 3.507128 2.518307 4.213497 5.034470 2.517159 3.758623 4.368413 0.000000 5.044342 3.944343 4.184288 2.178660 3.982038 3.339148 2.196449 3.457552 2.748279 1.107086 4.316600 3.498649 2.769317 2.518288 5.018494 4.154949 2.537409 2.502809 3.753446 1.779705 0.000000 2.806130 5.167021 4.167944 3.398216 2.194678 2.202374 3.991921 2.804672 2.808888 4.356067 1.105448 3.510745 3.505007 4.222030 2.528517 2.518517 5.033708 3.823346 2.621235 5.101734 5.052798 0.000000 4.235581 5.708394 4.691564 3.985509 2.177650 2.196457 3.343407 3.476222 3.508419 4.318526 1.107331 2.765747 2.765660 5.031107 2.537880 2.534602 4.159219 4.361238 3.822256 5.061180 5.025832 1.783885 0.000000 5.023841 4.846222 4.015730 3.984140 2.182037 3.368990 2.200467 3.453702 4.332466 3.500167 2.773316 1.106984 2.793447 5.016801 2.523066 4.193939 2.531621 5.046175 5.065819 3.811527 4.360855 3.774279 2.534507 0.000000 4.531510 3.320837 2.702504 3.374576 2.209532 3.991641 2.201267 2.756012 4.339467 2.783421 3.513238 1.107702 3.511262 4.173353 2.529488 5.038198 2.521681 5.042522 5.075778 2.598240 3.804133 4.369033 3.775500 1.780980 0.000000 5.713869 6.082953 5.472678 3.997465 3.375066 2.195658 2.195667 4.299160 3.507393 3.503434 2.780388 2.794697 1.108122 5.046736 4.212798 2.526056 2.524583 3.789364 4.363921 4.363938 3.784330 3.785631 2.550905 2.589988 3.804599 0.000000 5.723085 5.801904 5.517658 3.381569 3.991819 2.196284 2.192283 4.299220 2.789731 2.782284 3.503377 3.505812 1.108085 4.214655 5.043567 2.525270 2.521210 2.566424 3.794806 3.785436 2.555822 4.363108 3.780114 3.804181 4.362004 1.783330 0.000000 1.1027161 0.7196867 0.6002119 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= 165 165 165 165 165 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 6105 NPrTT= 30204 LenC2= 5875 LenP2D= 20585. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.32D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 165 165 165 165 165 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -978.355799616430 -978.403206861184 -0.047407244755 -978.523610070706 -0.120403209521 -976.705262057482 1.818348013223 -978.556089148158 -1.850827090675 -978.570198492031 -0.014109343874 -978.625128081605 -0.054929589574 -978.648876142343 -0.023748060738 -978.649492450492 -0.000616308149 -978.649517785422 -0.000025334931 -978.649522647964 -0.000004862542 -978.649919541714 -0.000396893750 -978.649920652223 -0.000001110508 -978.649920128809 0.000000523414 -978.649920751823 -0.000000623014 -978.649920783590 -0.000000031767 -978.649920784833 -0.000000001243 -978.649920784939 -0.000000000106 -978.649920784925 0.000000000014 -978.649920784938 -0.000000000013 -978.649920785 20 9.754335161753e+02 -4.313445606588e+03 1.353031128379e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502503. IVT= 103264 IEndB= 103264 NGot= 402653184 MDV= 306479330 LenX= 306479330 LenY= 306451333 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.39133349e+00 2.21490465e-02 -3.19809279e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 17 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.018510582 -0.030224938 -0.002407018 -0.033341170 0.030826254 -0.036343115 0.002403541 -0.013815960 0.044177922 0.010449910 -0.004991141 -0.008170479 0.003984906 -0.002773586 0.001264052 -0.000391552 0.002667925 0.000453176 0.001955175 -0.003544923 -0.001224691 0.050081337 0.018451466 -0.004302156 -0.001465842 -0.004792169 0.002756447 -0.002127733 0.004143284 0.005919155 -0.002285747 -0.004074311 -0.001745244 -0.006103140 0.006189728 -0.003327723 0.003690040 0.000793199 -0.000003088 -0.007017065 -0.000064482 0.000824043 -0.006412333 -0.002103747 0.002758675 0.004874549 -0.005288939 -0.001833395 0.002133627 0.006850370 0.001303557 0.001349015 0.004468812 -0.005283395 -0.004072195 -0.006225999 -0.000852707 -0.005902963 0.004496383 0.000991577 0.001993094 -0.000535343 -0.006084443 -0.004021434 -0.006200887 -0.000914200 0.003099654 0.001709548 0.005943334 0.003524470 -0.002756188 0.004683326 -0.006528218 0.004560827 0.002283596 0.005236376 -0.000249150 0.005483306 0.003404281 0.002483968 -0.006350514 0.050081337 0.011584757 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -978.664051362539 -978.664425223434 -0.000373860895 -978.664417587333 0.000007636101 -978.664448539112 -0.000030951779 -978.664450300406 -0.000001761294 -978.664766439570 -0.000316139164 -978.664766748360 -0.000000308790 -978.664766283521 0.000000464839 -978.664767692935 -0.000001409414 -978.664767936016 -0.000000243081 -978.664767941633 -0.000000005617 -978.664767942409 -0.000000000776 -978.664767942428 -0.000000000020 -978.664767942422 0.000000000006 -978.664767942 14 9.747366154702e+02 -4.281552148668e+03 1.337571462786e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502503. IVT= 103264 IEndB= 103264 NGot= 402653184 MDV= 306479330 LenX= 306479330 LenY= 306451333 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= 13861 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.698891 -18.829132 -14.117217 -9.992703 -9.923959 -9.921993 -9.911097 -9.908932 -9.906751 -9.903478 -9.901100 -9.901050 -9.897256 -9.177356 -7.002568 -6.990296 -6.989316 -1.063395 -0.823367 -0.767288 -0.714960 -0.709070 -0.697805 -0.654254 -0.612030 -0.581027 -0.549119 -0.532921 -0.521310 -0.477616 -0.439033 -0.429219 -0.419203 -0.413003 -0.400811 -0.392233 -0.377662 -0.375292 -0.367496 -0.362688 -0.356991 -0.350249 -0.321431 -0.312797 -0.305021 -0.302107 -0.297495 -0.270023 -0.268380 -0.262479 -0.258399 -0.256599 -0.190453 -0.153801 -0.040367 0.066839 0.080191 0.093646 0.098099 0.100210 0.109692 0.111678 0.122470 0.127106 0.130766 0.145656 0.149602 0.162148 0.166832 0.171352 0.181627 0.186230 0.191540 0.193020 0.202512 0.206846 0.212170 0.219522 0.221618 0.237948 0.249192 0.250780 0.263446 0.282601 0.291181 0.297434 0.307733 0.332169 0.336950 0.342501 0.346090 0.380104 0.402988 0.418805 0.424923 0.434538 0.443900 0.452898 0.457340 0.466444 0.474332 0.480826 0.494667 0.501319 0.509869 0.514445 0.529318 0.537028 0.560488 0.569158 0.643254 0.655187 0.678688 0.695692 0.698775 0.712469 0.731623 0.751230 0.766099 0.791735 0.816646 0.833819 0.856051 0.886604 0.940452 0.946293 0.999006 1.003582 1.031073 1.037354 1.049340 1.068333 1.088292 1.139713 1.146947 1.165116 1.182854 1.187269 1.195466 1.214705 1.233467 1.262048 1.309250 1.350464 1.386012 1.434353 1.461657 1.493984 1.614023 5.912205 5.923860 5.945099 8.745688 22.412475 22.557755 22.588792 22.590239 22.655377 22.661138 22.670982 22.672963 22.680752 22.684395 31.395545 41.439964 217.631513 137.017008 29.116481 22.047133 15.957243 15.957550 15.957596 15.958996 15.959125 15.957156 15.957036 15.957118 15.957308 15.957385 21.398726 20.480686 20.496677 20.497941 2.634904 1.525175 2.042450 1.451612 1.582581 2.079179 2.059881 1.433462 1.749443 1.335431 1.381183 1.450669 1.480696 1.482735 1.572529 1.356128 1.074780 1.336375 1.380419 1.483920 1.166000 1.179006 1.171062 1.349087 1.683567 1.422293 1.638350 1.420009 1.315516 1.269297 2.156373 1.932486 1.401061 1.722748 1.611766 2.404968 2.601454 2.441615 1.664538 1.476745 1.253771 1.206713 1.289469 1.304093 1.497556 1.189091 1.045860 1.256787 1.462279 1.430925 1.432128 1.561841 1.683576 1.388864 1.506730 1.115784 1.228866 1.687856 1.476874 1.323434 1.590007 1.742959 1.887382 1.541673 1.574545 1.572875 0.954678 1.259683 1.477582 1.489844 1.646473 1.667750 1.785758 2.089856 1.901932 2.329992 2.026944 2.218275 2.299433 2.580127 2.364578 2.377394 2.199470 2.427416 2.320982 2.269700 2.206392 2.353735 2.225061 2.288151 2.424556 2.554499 2.144818 1.707353 2.172206 1.932710 2.427002 2.091588 2.532587 2.402928 2.128591 1.882926 2.187081 2.317009 2.929397 2.526706 2.741028 3.051879 3.099047 3.290067 3.036707 3.127462 3.173323 3.148895 3.108580 3.209392 2.966735 2.835971 2.913462 2.979389 2.796198 2.783301 2.894111 2.751935 2.847599 3.006563 2.870242 3.874764 3.054510 3.091507 3.061341 4.906152 16.516449 16.521696 16.566543 34.805778 57.424405 57.417098 57.416614 57.417158 57.405567 57.353205 57.399867 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O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 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 H 1S 2S 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 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 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 N 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 H 1S|2S|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 0.74385 1.22400 0.97471 1.01096 1.08919 0.91500 1.79810 1.78642 1.80228 0.22800 0.22943 0.22763 0.86006 0.70583 0.91437 0.88907 0.64363 0.96283 1.13276 0.85884 0.99820 0.92061 1.17241 0.93988 1.16733 0.38108 0.27714 0.31548 1.16059 0.82933 0.96642 0.87080 0.85984 0.74338 1.03810 0.17120 0.10234 0.17128 1.17431 0.81408 0.71956 0.59677 0.88959 0.85966 0.87532 0.07021 -0.00077 0.11781 1.17432 0.81408 0.72115 0.58959 0.86428 0.87120 0.88543 0.02233 0.05024 0.12103 1.17433 0.81417 0.71942 0.59094 0.88144 0.87668 0.85227 0.08918 0.07003 0.02762 1.17433 0.81417 0.71958 0.58326 0.86139 0.90173 0.84929 0.02855 0.14117 0.02027 1.17476 0.81350 0.73958 0.75271 0.82558 0.66960 0.92569 0.10179 0.13415 0.12350 1.17429 0.81417 0.72024 0.65738 0.86201 0.90520 0.88982 0.09543 0.19544 0.14193 1.17429 0.81416 0.71990 0.66358 0.89440 0.86407 0.89864 0.16843 0.13038 0.15584 1.17429 0.81419 0.72006 0.65532 0.87408 0.89967 0.88554 0.13436 0.18535 0.11397 1.17430 0.81417 0.72048 0.66042 0.90298 0.86120 0.89103 0.20212 0.10847 0.13744 1.17430 0.81420 0.72069 0.64916 0.88125 0.86035 0.91521 0.15857 0.07035 0.22237 0.51300 0.22689 0.51402 0.22846 0.51832 0.27106 0.51794 0.27039 0.51393 0.28432 0.51299 0.25438 0.51423 0.24711 0.51369 0.28082 0.51271 0.25293 0.51395 0.28336 0.51353 0.27660 0.51394 0.25730 0.51497 0.28281 0.51491 0.28276 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 Cl O N C C C C C C C C C C H H H H H H H H H H H H H H -0.005362 -0.163709 0.086741 -0.116550 -0.113637 -0.096064 -0.093740 -0.260868 -0.455914 -0.483686 -0.456813 -0.472613 -0.466449 0.260105 0.257526 0.210612 0.211670 0.201751 0.232628 0.238659 0.205488 0.234361 0.202686 0.209871 0.228761 0.202213 0.202334 0.00000 1.63001621e+00 1.52642815e-01 -6.36067972e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1431 0.3880 -0.1617 4.1644 -93.4499 -85.5970 -82.0890 0.8611 1.2895 0.1768 -6.4046 1.4483 4.9563 0.8611 1.2895 0.1768 49.4363 42.9505 0.3512 14.5371 6.5159 -2.5668 11.6602 14.0315 1.0456 -1.4231 -1467.9918 -882.2551 -538.9288 -53.9891 21.6290 -76.2263 -0.9158 12.1833 -13.6103 -396.3600 -323.2494 -241.6627 0.0174 -0.5757 -24.1371 0 -978.6647679 5.635E-9 2.209E-4 -4.761669,1.0767909,3.6848781,0.6402052,0.9587095,0.1314502 C01 [X(C10H14Cl1N1O1)] 1.6300162 0.1526428 -0.0636068 @ -0.000169520 -0.000330905 -0.000083134 0.000004454 0.000077792 -0.000139119 0.001007705 -0.000452497 -0.000125260 0.000291504 -0.000158690 -0.000195937 -0.000039125 0.000127057 -0.000066690 -0.000015134 -0.000035945 0.000008441 -0.000031815 -0.000012689 0.000012187 -0.001121396 0.000792974 0.000481386 0.000019907 0.000118397 0.000091841 0.000038003 -0.000107352 0.000029413 0.000042184 0.000017272 -0.000142659 -0.000014801 -0.000102844 -0.000022399 0.000057488 -0.000003620 0.000026228 -0.000043934 0.000035671 -0.000087243 -0.000031731 -0.000056035 0.000102239 0.000077872 -0.000057661 0.000019310 0.000058177 0.000068899 0.000016646 0.000005860 0.000052764 -0.000105068 -0.000037308 -0.000064454 -0.000029758 -0.000092165 0.000123863 0.000024298 -0.000031530 0.000000063 -0.000102229 -0.000031694 -0.000065617 0.000002814 -0.000005060 0.000004687 0.000148096 0.000014019 -0.000065708 0.000096564 -0.000087142 0.000077952 0.000010996 0.000075762 -0.000012442 0.000103513 0.000059419 0.000029067 -0.000074476 185.56609999999995 AuxInfo=1/0/N:13,9,11,10,12,6,7,4,5,8,1,3,2/E:(2,3,4,5)(6,7)(8,9)/CRV:12.2,13.1/rA:27ClO1N2CCCCCCCCCCHHHHHHHHHHHHHH/rB:;s2;;;;;s1s3s4s5;s4s6;s4s7;s5s6;s5s7;s6s7;s4;s5;s6;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000036575 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H14ClNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 185.56609999999995 0 1 AuxInfo=1/0/N:13,9,11,10,12,6,7,4,5,8,1,3,2/E:(2,3,4,5)(6,7)(8,9)/CRV:12.2,13.1/rA:27ClO1N2CCCCCCCCCCHHHHHHHHHHHHHH/rB:;s2;;;;;s1s3s4s5;s4s6;s4s7;s5s6;s5s7;s6s7;s4;s5;s6;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14000.inp" -scrdir="/scratch/" chk=000036575-Freq.chk nprocshared=8 mem=31GB #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 000036575 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 35 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 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 (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| 0.001003 0.000243 0.013059 0.004275 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.273017e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 990.5792892401 166 380 166 53 53 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 27 27 27 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 0 185.56609999999995 AuxInfo=1/0/N:13,9,11,10,12,6,7,4,5,8,1,3,2/E:(2,3,4,5)(6,7)(8,9)/CRV:12.2,13.1/rA:27ClO1N2CCCCCCCCCCHHHHHHHHHHHHHH/rB:;s2;;;;;s1s3s4s5;s4s6;s4s7;s5s6;s5s7;s6s7;s4;s5;s6;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.374545 0.000000 2.609907 1.266223 0.000000 2.869215 2.816889 2.656620 0.000000 2.847162 3.568937 2.525321 2.548126 0.000000 3.904471 5.084513 4.452349 2.546280 2.540404 0.000000 4.767008 4.113052 3.753900 2.549822 2.549542 2.537603 0.000000 1.941065 2.381990 1.570346 1.529657 1.532761 2.946169 2.934232 0.000000 3.272953 4.329454 3.981011 1.555664 2.977103 1.555201 2.975835 2.514810 0.000000 4.268435 3.137225 3.185093 1.564874 2.985759 2.974374 1.551409 2.504103 2.537237 0.000000 3.261413 4.852841 3.897747 2.986263 1.553063 1.554051 2.975577 2.522219 2.540857 3.590261 0.000000 4.245120 3.802621 3.057181 2.976101 1.563498 2.979387 1.552688 2.493727 3.585430 2.527153 2.542811 0.000000 5.015996 5.263059 4.781446 2.987340 2.981334 1.553173 1.552788 3.547821 2.539112 2.535083 2.533646 2.540682 0.000000 3.008493 2.615132 2.861281 1.104780 3.498488 3.519293 3.509390 2.168821 2.210629 2.199212 3.987619 3.963578 3.995731 0.000000 2.960309 3.862984 2.642451 3.492966 1.104931 3.513454 3.513062 2.164029 3.973968 3.974867 2.206974 2.203555 3.992855 4.316682 0.000000 4.588176 6.133099 5.491853 3.505553 3.501309 1.107053 3.502431 3.949741 2.186291 3.975310 2.186841 3.984317 2.191337 4.364970 4.361062 0.000000 5.820290 4.722486 4.508906 3.511708 3.510937 3.502581 1.107107 3.934439 3.978694 2.184630 3.976369 2.185326 2.191064 4.353638 4.358122 4.351323 0.000000 4.251302 4.937044 4.813250 2.178410 3.978591 2.197066 3.347213 3.469353 1.107462 2.756720 3.508018 4.317586 2.775600 2.534288 5.020264 2.530939 4.166716 0.000000 2.816879 4.659930 4.245646 2.197879 3.384943 2.202051 3.990728 2.794797 1.105275 3.507818 2.806093 4.347732 3.508345 2.539040 4.200524 2.517845 5.034493 1.783746 0.000000 4.572286 2.531511 2.872894 2.209775 3.408451 3.993325 2.202970 2.785405 3.507838 1.104894 4.361079 2.798641 3.507129 2.518307 4.213497 5.034470 2.517159 3.758623 4.368413 0.000000 5.044343 3.944344 4.184288 2.178661 3.982038 3.339148 2.196449 3.457553 2.748279 1.107087 4.316600 3.498650 2.769317 2.518289 5.018494 4.154949 2.537409 2.502808 3.753446 1.779706 0.000000 2.806130 5.167021 4.167944 3.398216 2.194677 2.202374 3.991921 2.804672 2.808888 4.356067 1.105448 3.510745 3.505006 4.222030 2.528517 2.518517 5.033708 3.823346 2.621235 5.101734 5.052798 0.000000 4.235581 5.708394 4.691564 3.985509 2.177650 2.196457 3.343407 3.476222 3.508419 4.318525 1.107330 2.765746 2.765660 5.031107 2.537881 2.534602 4.159219 4.361237 3.822256 5.061180 5.025832 1.783885 0.000000 5.023840 4.846221 4.015729 3.984140 2.182037 3.368990 2.200467 3.453702 4.332467 3.500166 2.773316 1.106983 2.793447 5.016801 2.523066 4.193939 2.531621 5.046175 5.065819 3.811527 4.360856 3.774279 2.534507 0.000000 4.531510 3.320838 2.702504 3.374576 2.209532 3.991641 2.201267 2.756012 4.339467 2.783421 3.513238 1.107702 3.511263 4.173353 2.529488 5.038197 2.521681 5.042521 5.075778 2.598240 3.804134 4.369032 3.775499 1.780979 0.000000 5.713869 6.082953 5.472677 3.997465 3.375066 2.195658 2.195667 4.299160 3.507393 3.503434 2.780387 2.794697 1.108122 5.046737 4.212798 2.526056 2.524584 3.789365 4.363921 4.363938 3.784330 3.785631 2.550905 2.589988 3.804598 0.000000 5.723085 5.801904 5.517658 3.381569 3.991819 2.196284 2.192282 4.299220 2.789731 2.782283 3.503376 3.505812 1.108085 4.214656 5.043567 2.525270 2.521211 2.566425 3.794806 3.785436 2.555822 4.363108 3.780114 3.804181 4.362004 1.783330 0.000000 C10H14ClNO 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 0 185.56609999999995 AuxInfo=1/0/N:13,9,11,10,12,6,7,4,5,8,1,3,2/E:(2,3,4,5)(6,7)(8,9)/CRV:12.2,13.1/rA:27ClO1N2CCCCCCCCCCHHHHHHHHHHHHHH/rB:;s2;;;;;s1s3s4s5;s4s6;s4s7;s5s6;s5s7;s6s7;s4;s5;s6;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1027161 0.7196866 0.6002118 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= 6105 NPrTT= 30204 LenC2= 5875 LenP2D= 20585. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.32D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 165 165 165 165 165 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -978.378326564326 -978.454866231753 -0.076539667427 -978.583936669570 -0.129070437818 -977.612598935555 0.971337734015 -978.538270066375 -0.925671130820 -978.663496936259 -0.125226869885 -978.664087309179 -0.000590372920 -978.664303494173 -0.000216184994 -978.664339218261 -0.000035724089 -978.664341156514 -0.000001938253 -978.664692706025 -0.000351549511 -978.664693562351 -0.000000856326 -978.664693485293 0.000000077058 -978.664693618248 -0.000000132955 -978.664693621755 -0.000000003507 -978.664693623287 -0.000000001532 -978.664693623655 -0.000000000368 -978.664693623658 -0.000000000003 -978.664693623640 0.000000000019 -978.664693624 19 9.747371175105e+02 -4.281552314570e+03 1.337571214196e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98503111. IVT= 103872 IEndB= 103872 NGot= 4160749568 MDV= 4064575106 LenX= 4064575106 LenY= 4064547109 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= 13861 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 4160749128 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98407157. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 7.13D-15 1.19D-09 XBig12= 2.23D+02 5.18D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.13D-15 1.19D-09 XBig12= 1.50D+02 2.79D+00. 81 vectors produced by pass 2 Test12= 7.13D-15 1.19D-09 XBig12= 3.46D-01 6.91D-02. 81 vectors produced by pass 3 Test12= 7.13D-15 1.19D-09 XBig12= 1.62D-04 1.10D-03. 49 vectors produced by pass 4 Test12= 7.13D-15 1.19D-09 XBig12= 1.60D-08 1.04D-05. 4 vectors produced by pass 5 Test12= 7.13D-15 1.19D-09 XBig12= 2.17D-12 1.12D-07. 3 vectors produced by pass 6 Test12= 7.13D-15 1.19D-09 XBig12= 8.47D-16 3.81D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 380 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 122.967 2.675 122.828 1.668 -1.188 102.212 203.573 10.552 252.059 6.865 -10.216 180.337 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1041.800S Thu May 4 23:46:45 2017 -100.69891 -18.82913 -14.11722 -9.99270 -9.92396 -9.92199 -9.91109 -9.90892 -9.90675 -9.90347 -9.90109 -9.90104 -9.89724 -9.17737 -7.00259 -6.99031 -6.98933 -1.06340 -0.82337 -0.76729 -0.71496 -0.70908 -0.69781 -0.65426 -0.61203 -0.58103 -0.54912 -0.53292 -0.52131 -0.47761 -0.43902 -0.42922 -0.41920 -0.41299 -0.40081 -0.39224 -0.37767 -0.37529 -0.36750 -0.36269 -0.35699 -0.35025 -0.32144 -0.31280 -0.30503 -0.30211 -0.29750 -0.27004 -0.26839 -0.26248 -0.25841 -0.25660 -0.19046 -0.15380 -0.04037 0.06686 0.08021 0.09365 0.09810 0.10022 0.10970 0.11169 0.12247 0.12711 0.13079 0.14566 0.14960 0.16215 0.16683 0.17136 0.18163 0.18624 0.19155 0.19304 0.20252 0.20685 0.21217 0.21952 0.22162 0.23795 0.24919 0.25078 0.26344 0.28260 0.29119 0.29744 0.30774 0.33217 0.33695 0.34252 0.34610 0.38013 0.40300 0.41882 0.42497 0.43453 0.44392 0.45289 0.45735 0.46645 0.47437 0.48085 0.49468 0.50133 0.50987 0.51446 0.52932 0.53703 0.56051 0.56917 0.64325 0.65519 0.67870 0.69573 0.69883 0.71255 0.73165 0.75127 0.76606 0.79179 0.81669 0.83383 0.85607 0.88659 0.94051 0.94632 0.99902 1.00358 1.03109 1.03736 1.04934 1.06834 1.08831 1.13972 1.14697 1.16509 1.18286 1.18727 1.19547 1.21467 1.23348 1.26216 1.30923 1.35047 1.38599 1.43435 1.46166 1.49399 1.61403 5.91219 5.92388 5.94507 8.74569 22.41248 22.55776 22.58880 22.59025 22.65538 22.66114 22.67099 22.67297 22.68076 22.68440 31.39554 41.43996 217.63149 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 Cl O N C C C C C C C C C C H H H H H H H H H H H H H H -0.005423 -0.163709 0.086705 -0.116393 -0.113787 -0.094464 -0.094735 -0.260654 -0.457084 -0.482863 -0.457495 -0.471797 -0.466612 0.260116 0.257480 0.210426 0.211771 0.201860 0.232719 0.238526 0.205308 0.234417 0.202779 0.209741 0.228657 0.202178 0.202334 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl O N C C C C C C C C C C -0.005423 -0.163709 0.086705 0.143722 0.143692 0.115963 0.117036 -0.260654 -0.022505 -0.039029 -0.020299 -0.033399 -0.062100 0.00000 1.61454023e+00 -2.75136251e-01 -4.11807452e-02 1.22966954e+02 2.67497929e+00 1.22827687e+02 1.66817208e+00 -1.18764145e+00 1.02211592e+02 -25.1108 0.0009 0.0013 0.0015 15.0350 24.8875 103.7777 140.3237 155.0209 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 103.7069 140.2830 154.9960 222.5729 246.2097 298.7205 324.5753 329.4687 347.9159 371.8027 412.4036 430.6301 431.4633 469.2815 611.2087 626.3687 643.4694 693.1787 748.2582 767.2097 795.0871 828.0268 841.6073 869.5628 874.6528 902.1649 914.8152 945.1448 965.5915 997.1329 1019.5175 1040.9874 1065.1879 1067.2545 1069.7535 1098.2024 1102.6643 1108.4345 1112.3066 1148.4408 1214.1383 1241.3708 1253.8934 1261.7787 1291.1093 1292.6460 1296.5963 1309.9494 1318.3250 1321.4122 1338.2158 1341.9500 1347.1212 1351.1409 1360.3217 1405.2045 1454.3169 1458.4031 1466.0164 1472.4385 1484.0122 2968.5501 2977.6901 2985.4672 2988.3475 2989.3780 3006.5122 3012.6584 3027.2948 3035.7104 3037.8898 3039.3899 3050.9415 3053.5631 3057.1980 9.3823 6.0476 8.6449 4.2918 8.3434 3.2706 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