Gaussian 09 GINC-KIMIK2034 CBGUSER 000237720 EM64L-G09RevD.01 9-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 289.04999999999984 0 1 AuxInfo=1/0/N:15,11,16,18,13,14,8,9,17,10,7,12,19,1,2,6,4,5,3/E:(5,6)(7,8)(14,15)/CRV:1.3,2.3,3.3,10.3,11.3,12.3,13.3,18.1/rA:36ClClOOO1NC3CCC3C3C3CCC3C3CCC3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s7;s7;s3s10;s1s8;s2s9;s11;s12s15;s3;s17;s4s5s18;s8;s8;s9;s9;s10;s11;s13;s13;s14;s14;s15;s16;s17;s17;s18;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20863.inp" -scrdir="/scratch/" chk=000237720.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000237720 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 35 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 3 4 4 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 13 13 14 14 15 15 16 17 17 17 18 18 18 13 14 12 17 19 36 19 7 8 9 10 11 13 20 21 14 22 23 12 24 15 25 16 26 27 28 29 16 30 31 18 32 33 19 34 35 1.7878 1.7891 1.378 1.4592 1.3764 0.9959 1.2077 1.405 1.4793 1.4809 1.4097 1.4216 1.5336 1.118 1.1147 1.5335 1.1142 1.1172 1.4026 1.0853 1.3903 1.0851 1.4 1.1051 1.1081 1.1054 1.1074 1.3995 1.0923 1.0812 1.5271 1.1062 1.1033 1.4943 1.1143 1.1198 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 19 7 7 8 6 6 10 6 6 6 13 13 20 6 6 6 14 14 22 7 7 12 7 7 15 3 3 10 1 1 1 8 8 26 2 2 2 9 9 28 11 11 16 12 12 15 3 3 3 18 18 32 17 17 17 19 19 34 4 4 5 3 4 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 17 36 8 9 9 10 11 11 13 20 21 20 21 21 14 22 23 22 23 23 12 24 24 15 25 25 10 16 16 8 26 27 26 27 27 9 28 29 28 29 29 16 30 30 15 31 31 18 32 33 32 33 33 19 34 35 34 35 35 5 18 18 118.1226 112.6869 121.4895 121.4728 116.2061 120.2349 120.3859 119.3603 111.1321 109.6752 109.5073 110.1664 110.4539 105.7643 109.3241 110.4084 110.8047 110.301 110.2226 105.74 118.5644 122.7245 118.707 119.9312 120.7725 119.2963 112.1483 124.9228 122.9285 107.9384 108.0712 108.1792 112.5083 112.0265 107.9648 107.9005 108.156 108.2417 112.3547 112.1036 107.9413 121.8483 119.2288 118.9228 117.366 122.4834 120.1504 102.112 109.1037 109.069 112.5673 112.8453 110.7175 111.6195 111.131 109.5505 110.7258 110.129 103.3783 120.0231 109.5451 130.4318 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 12 12 12 36 36 8 8 9 9 7 7 7 9 9 9 7 7 7 8 8 8 6 6 11 11 6 6 10 10 6 6 6 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 24 24 7 7 25 25 3 3 10 10 11 11 30 30 3 3 3 32 32 32 33 33 33 17 17 34 34 35 35 3 3 3 3 3 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 12 12 17 17 17 19 19 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 10 16 18 32 33 5 18 10 11 10 11 13 20 21 13 20 21 14 22 23 14 22 23 12 24 12 24 15 25 15 25 1 26 27 1 26 27 1 26 27 2 28 29 2 28 29 2 28 29 3 16 3 16 16 30 16 30 15 31 15 31 12 31 12 31 19 34 35 19 34 35 19 34 35 4 5 4 5 4 5 -179.5314 0.6837 179.6234 -61.0551 59.9985 -0.413 179.5517 -5.302 176.2868 -174.463 7.1258 -80.6488 41.4055 157.0487 89.0537 -148.8921 -33.2488 -91.2738 147.2086 30.4009 99.0219 -22.4957 -139.3035 -178.0153 1.2504 0.4122 179.6778 178.1777 -1.8762 -0.2474 179.6987 -178.712 -59.563 62.2938 59.5197 178.6687 -59.4746 -56.9597 62.1893 -175.9539 -179.9748 -60.8379 60.9324 -58.3923 60.7446 -177.4851 57.9999 177.1369 -61.0928 179.841 -0.369 0.5454 -179.6647 0.0184 179.9974 -179.9285 0.0505 179.9051 0.0965 0.1424 -179.6662 0.0371 179.8503 -179.942 -0.1287 160.7898 -75.0649 38.5434 43.9389 168.0841 -78.3075 -82.274 41.8712 155.4796 174.607 -5.4331 50.2343 -129.8059 -63.4796 116.4803 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 188 216 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 36 36 36 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= 12246 NPrTT= 60479 LenC2= 9902 LenP2D= 30791. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 5.22D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00072 0.00187 0.00323 0.00325 0.00665 0.00832 0.00882 0.00903 0.01742 0.01880 0.01932 0.01974 0.01995 0.02048 0.02061 0.02064 0.02093 0.02130 0.02162 0.02607 0.03780 0.04208 0.04473 0.04588 0.04704 0.05289 0.05392 0.05469 0.05476 0.05567 0.05716 0.05736 0.05845 0.09069 0.09097 0.09372 0.10876 0.12620 0.12702 0.12870 0.13314 0.14866 0.15726 0.16000 0.16004 0.16015 0.16042 0.16098 0.16108 0.16179 0.18815 0.21529 0.21928 0.21956 0.22071 0.22251 0.22338 0.23264 0.23455 0.23656 0.24910 0.25011 0.25234 0.25979 0.27046 0.27242 0.29076 0.29337 0.29662 0.31525 0.31618 0.31906 0.32098 0.32181 0.32266 0.32445 0.32801 0.32939 0.32999 0.33102 0.33131 0.33222 0.33405 0.34057 0.34555 0.34812 0.35226 0.35540 0.36148 0.37816 0.38729 0.41153 0.42927 0.45146 0.45590 0.46184 0.47008 0.47236 0.48484 0.50395 0.52597 0.96140 RFO step: Lambda=-8.42735281D-08. 1 2 3 0.00069327 0.00000101 0.00000000 0.00000036 0.00000027 0.00000027 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 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 3.57564 3.57566 2.66081 2.77745 2.64644 1.88195 2.36498 2.67486 2.78157 2.78125 2.68740 2.70587 2.91212 2.08659 2.08741 2.91208 2.08704 2.08660 2.66897 2.06516 2.65753 2.06573 2.67472 2.07920 2.07710 2.07901 2.07718 2.67021 2.07080 2.06447 2.89122 2.09267 2.09267 2.85969 2.08899 2.08900 2.05104 1.90797 2.11934 2.11787 2.04596 2.10968 2.11334 2.06016 1.93549 1.93548 1.90768 1.91892 1.90364 1.86088 1.93615 1.90634 1.93760 1.90295 1.91897 1.85995 2.10613 2.13732 2.03972 2.09700 2.11499 2.07117 1.99542 2.16771 2.12004 1.90842 1.84608 1.84966 1.95949 1.96324 1.92975 1.90791 1.84718 1.84973 1.96001 1.96256 1.92933 2.13114 2.07389 2.07814 2.05187 2.13184 2.09947 1.83774 1.92878 1.92818 1.93863 1.93838 1.89232 1.94968 1.92763 1.92797 1.90271 1.90261 1.85035 2.13307 1.93763 2.21249 3.13596 0.00062 -3.13609 -1.04131 1.05292 -0.00001 3.14148 0.05543 -3.08522 -3.08103 0.06151 -1.48740 0.64979 2.69645 1.64926 -2.49673 -0.45008 -1.47716 2.70800 0.66204 1.66936 -0.42867 -2.47462 -3.13587 0.01228 0.00482 -3.13022 -3.14092 0.00766 0.00159 -3.13302 3.13493 -1.10499 1.08496 0.98815 3.03141 -1.06182 -1.04651 0.99674 -3.09649 3.12641 -1.11217 1.07710 -1.05674 0.98787 -3.10605 0.97644 3.02104 -1.07287 3.14026 -0.00740 -0.00753 3.12799 -0.00573 -3.14074 3.12905 -0.00596 3.13820 -0.00384 0.00329 -3.13875 0.00327 -3.13788 3.13827 -0.00289 -3.13905 -1.01821 1.02320 1.05587 -3.10647 -1.06507 -1.05163 1.06921 3.11061 3.14075 -0.00096 1.00557 -2.13614 -1.00690 2.13458 0.00002 0.00003 -0.00003 -0.00001 0.00000 0.00000 -0.00008 0.00001 0.00002 0.00000 0.00002 -0.00001 -0.00002 -0.00002 0.00001 -0.00002 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00008 -0.00005 -0.00003 0.00008 -0.00008 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00028 0.00032 -0.00005 -0.00006 -0.00006 -0.00001 -0.00007 0.00005 0.00007 0.00007 0.00006 -0.00002 -0.00009 0.00001 0.00001 -0.00011 0.00000 0.00001 0.00003 -0.00006 0.00001 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-0.00001 -0.00012 0.00014 0.00005 -0.00007 0.00019 0.00002 -0.00010 0.00016 0.00017 0.00006 0.00013 0.00002 0.00005 0.00003 0.00015 0.00013 -0.00021 -0.00010 -0.00009 0.00002 0.00003 -0.00007 0.00005 -0.00005 -0.00115 -0.00094 -0.00114 -0.00111 -0.00090 -0.00110 -0.00124 -0.00103 -0.00123 -0.00057 -0.00050 -0.00086 -0.00078 -0.00074 -0.00066 0.00003 0.00006 0.00000 0.00004 0.00003 0.00000 -0.00004 -0.00005 -0.00002 -0.00003 -0.00003 0.00000 -0.00002 -0.00003 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00003 -0.00003 0.00002 0.00005 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00004 -0.00002 0.00001 0.00002 0.00001 -0.00003 0.00015 0.00003 0.00003 -0.00003 0.00000 0.00005 -0.00007 0.00001 -0.00009 -0.00001 0.00002 -0.00003 0.00011 0.00000 -0.00006 -0.00006 0.00001 0.00004 0.00005 0.00001 0.00004 -0.00002 -0.00002 0.00000 -0.00007 0.00007 -0.00002 0.00011 -0.00009 0.00001 -0.00003 -0.00003 0.00004 0.00002 -0.00001 0.00005 -0.00007 -0.00009 0.00002 0.00007 -0.00001 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0.00001 0.00031 -0.00001 -0.00017 0.00016 -0.00004 -0.00019 0.00014 0.00001 -0.00015 0.00018 0.00021 0.00005 0.00008 -0.00008 0.00014 0.00005 0.00023 0.00014 -0.00037 -0.00013 -0.00020 0.00004 0.00010 -0.00013 0.00019 -0.00004 -0.00090 -0.00082 -0.00097 -0.00087 -0.00079 -0.00095 -0.00094 -0.00085 -0.00101 0.00032 0.00031 0.00024 0.00023 0.00027 0.00026 3.57595 3.57605 2.66076 2.77743 2.64641 1.88193 2.36487 2.67486 2.78163 2.78130 2.68743 2.70585 2.91201 2.08656 2.08742 2.91196 2.08704 2.08664 2.66899 2.06513 2.65752 2.06573 2.67470 2.07919 2.07711 2.07900 2.07717 2.67021 2.07080 2.06447 2.89126 2.09267 2.09266 2.85966 2.08900 2.08901 2.05110 1.90811 2.11952 2.11777 2.04588 2.10985 2.11316 2.06018 1.93554 1.93546 1.90767 1.91886 1.90376 1.86080 1.93615 1.90630 1.93758 1.90298 1.91900 1.85996 2.10608 2.13737 2.03972 2.09702 2.11494 2.07121 1.99542 2.16768 2.12007 1.90826 1.84595 1.84958 1.95969 1.96332 1.92980 1.90774 1.84706 1.84960 1.96019 1.96271 1.92938 2.13112 2.07390 2.07815 2.05188 2.13182 2.09948 1.83772 1.92880 1.92812 1.93856 1.93847 1.89236 1.94972 1.92766 1.92785 1.90274 1.90270 1.85027 2.13313 1.93757 2.21249 3.13725 0.00208 -3.13734 -1.04264 1.05161 0.00005 3.14152 0.05543 -3.08577 -3.08017 0.06182 -1.48614 0.65100 2.69754 1.64969 -2.49635 -0.44981 -1.47806 2.70709 0.66115 1.66928 -0.42876 -2.47469 -3.13620 0.01208 0.00501 -3.12989 -3.14067 0.00781 0.00131 -3.13340 3.13499 -1.10508 1.08518 0.98823 3.03135 -1.06158 -1.04637 0.99675 -3.09618 3.12640 -1.11234 1.07726 -1.05677 0.98768 -3.10591 0.97644 3.02089 -1.07269 3.14047 -0.00735 -0.00745 3.12792 -0.00560 -3.14070 3.12928 -0.00582 3.13783 -0.00398 0.00309 -3.13871 0.00338 -3.13801 3.13846 -0.00293 -3.13995 -1.01902 1.02223 1.05500 -3.10726 -1.06601 -1.05257 1.06835 3.10961 3.14108 -0.00064 1.00581 -2.13591 -1.00663 2.13484 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000015 0.002664 0.000693 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.914321e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 3 4 4 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 13 13 14 14 15 15 16 17 17 17 18 18 18 13 14 12 17 19 36 19 7 8 9 10 11 13 20 21 14 22 23 12 24 15 25 16 26 27 28 29 16 30 31 18 32 33 19 34 35 1.8921 1.8922 1.408 1.4698 1.4004 0.9959 1.2515 1.4155 1.4719 1.4718 1.4221 1.4319 1.541 1.1042 1.1046 1.541 1.1044 1.1042 1.4124 1.0928 1.4063 1.0931 1.4154 1.1003 1.0992 1.1002 1.0992 1.413 1.0958 1.0925 1.53 1.1074 1.1074 1.5133 1.1054 1.1055 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 12 19 7 7 8 6 6 10 6 6 6 13 13 20 6 6 6 14 14 22 7 7 12 7 7 15 3 3 10 1 1 1 8 8 26 2 2 2 9 9 28 11 11 16 12 12 15 3 3 3 18 18 32 17 17 17 19 19 34 4 4 5 3 4 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 17 36 8 9 9 10 11 11 13 20 21 20 21 21 14 22 23 22 23 23 12 24 24 15 25 25 10 16 16 8 26 27 26 27 27 9 28 29 28 29 29 16 30 30 15 31 31 18 32 33 32 33 33 19 34 35 34 35 35 5 18 18 117.5158 109.3185 121.4295 121.3451 117.2248 120.8758 121.0856 118.0386 110.8953 110.8946 109.3022 109.9461 109.0706 106.6203 110.9331 109.2251 111.0166 109.0313 109.9489 106.5672 120.6722 122.4595 116.8673 120.1495 121.1799 118.6694 114.3292 124.2006 121.4692 109.3446 105.7726 105.9777 112.2705 112.4853 110.5663 109.3149 105.8358 105.9816 112.3003 112.4464 110.5426 122.1052 118.8253 119.0685 117.5637 122.1456 120.2907 105.2945 110.5112 110.4768 111.0754 111.0609 108.4219 111.7083 110.4451 110.4644 109.0175 109.0113 106.0173 122.2161 111.0178 126.7661 -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 = -0.0001|-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 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 17 17 12 12 12 36 36 8 8 9 9 7 7 7 9 9 9 7 7 7 8 8 8 6 6 11 11 6 6 10 10 6 6 6 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 24 24 7 7 25 25 3 3 10 10 11 11 30 30 3 3 3 32 32 32 33 33 33 17 17 34 34 35 3 3 3 3 3 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 12 12 17 17 17 19 19 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 10 16 18 32 33 5 18 10 11 10 11 13 20 21 13 20 21 14 22 23 14 22 23 12 24 12 24 15 25 15 25 1 26 27 1 26 27 1 26 27 2 28 29 2 28 29 2 28 29 3 16 3 16 16 30 16 30 15 31 15 31 12 31 12 31 19 34 35 19 34 35 19 34 35 4 5 4 5 4 179.677 0.0356 -179.685 -59.6625 60.3281 -0.0003 179.9934 3.176 -176.7702 -176.5297 3.5241 -85.2219 37.2304 154.495 94.4955 -143.0523 -25.7876 -84.6351 155.1567 37.9321 95.6473 -24.5609 -141.7856 -179.6719 0.7039 0.2759 -179.3484 -179.9613 0.4387 0.0911 -179.5089 179.6185 -63.3115 62.1637 56.6168 173.6868 -60.838 -59.9608 57.1093 -177.4156 179.13 -63.7227 61.7133 -60.5466 56.6006 -177.9633 55.9458 173.093 -61.4709 179.9238 -0.4239 -0.4316 179.2207 -0.3286 -179.9513 179.2814 -0.3414 179.8054 -0.2203 0.1885 -179.8372 0.1876 -179.7872 179.8094 -0.1653 -179.8542 -58.3389 58.6251 60.4969 -177.9878 -61.0238 -60.2542 61.261 178.2251 179.9519 -0.0548 57.6148 -122.3918 -57.691 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 289.04999999999984 AuxInfo=1/0/N:15,11,16,18,13,14,8,9,17,10,7,12,19,1,2,6,4,5,3/E:(5,6)(7,8)(14,15)/CRV:1.3,2.3,3.3,10.3,11.3,12.3,13.3,18.1/rA:36ClClOOO1NC3CCC3C3C3CCC3C3CCC3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s7;s7;s3s10;s1s8;s2s9;s11;s12s15;s3;s17;s4s5s18;s8;s8;s9;s9;s10;s11;s13;s13;s14;s14;s15;s16;s17;s17;s18;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.077970 0.000000 6.192331 8.436446 0.000000 9.602567 13.081163 4.655257 0.000000 9.928305 12.395190 4.233009 2.239697 0.000000 4.042441 4.029026 4.746836 9.316130 8.884492 0.000000 4.846645 4.881077 3.614149 8.261243 7.637938 1.405027 0.000000 2.690168 4.892672 4.989966 9.256690 9.165140 1.479337 2.516728 0.000000 4.833927 2.690591 6.096203 10.712826 10.136543 1.480946 2.517940 2.513280 0.000000 4.718346 6.224475 2.307258 6.912195 6.467888 2.440483 1.409672 2.890187 3.805502 0.000000 6.177723 4.745074 4.149818 8.716760 7.747270 2.452672 1.421579 3.817608 2.901645 2.444003 0.000000 5.968124 7.195900 1.377988 5.966386 5.242298 3.708355 2.417690 4.292617 4.934912 1.402593 2.777342 0.000000 1.787777 5.813396 5.244261 9.223920 9.160589 2.485205 3.252124 1.533612 3.311310 3.406450 4.491512 4.700326 0.000000 5.852032 1.789106 6.781254 11.395827 10.836990 2.459273 3.319105 3.381839 1.533543 4.574060 3.473304 5.607913 4.541988 0.000000 7.151255 5.989858 3.694729 7.961083 6.743366 3.718327 2.434351 4.950906 4.291600 2.806544 1.390285 2.391632 5.519327 4.772989 0.000000 7.095334 7.134581 2.463299 6.565134 5.389286 4.243037 2.838384 5.178244 5.169871 2.462168 2.438182 1.400041 5.640501 5.729255 1.399466 0.000000 7.594631 9.597896 1.459209 3.701571 2.885985 6.086614 4.846687 6.434065 7.363167 3.663241 5.081765 2.433873 6.656988 7.991429 4.266872 2.870691 0.000000 7.811878 10.740714 2.323003 2.345975 2.456095 7.027044 5.936336 7.088533 8.406608 4.603203 6.401996 3.638136 7.196076 9.063179 5.723292 4.344327 1.527071 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7.076567 11.720096 11.097706 2.803316 3.766601 3.243137 2.207194 4.851619 4.187874 5.987964 4.589399 1.100165 5.465928 6.276207 8.334004 9.374828 10.727476 3.683046 2.742791 2.516360 3.108727 5.097611 3.863091 4.687237 5.307543 0.000000 6.654067 2.435937 6.453294 11.117345 10.170299 2.789441 3.116895 3.887694 2.208265 4.359040 2.925720 5.189196 5.171020 1.099198 4.071045 5.098976 7.523540 8.758719 9.985885 4.268170 3.875634 3.102965 2.562367 4.972669 2.404791 5.293644 5.582213 1.807565 0.000000 8.341238 6.265325 4.651214 8.630750 7.018384 4.635949 3.446004 5.946729 4.953517 3.902762 2.159754 3.414279 6.595781 5.218937 1.095822 2.168419 4.961378 6.486230 7.273556 6.067211 6.703255 5.992763 4.450563 4.993987 2.459090 6.871325 6.200621 6.044189 4.452605 0.000000 8.193333 8.162069 2.798398 6.154372 4.544471 5.384589 3.969120 6.281144 6.275219 3.465537 3.450852 2.200529 6.742821 6.721936 2.178836 1.092472 2.593823 4.115917 4.784736 6.041596 7.241069 7.240222 6.041456 4.334379 4.329055 7.313068 6.067943 7.297028 6.036134 2.496496 0.000000 8.085206 9.904548 2.127705 4.087054 2.832961 6.432103 5.130324 6.907747 7.604198 4.069448 5.160992 2.760126 6.993647 8.304218 4.192584 2.839530 1.107394 2.187608 2.793432 6.503087 7.975090 8.397232 7.490459 4.458567 6.177536 7.694152 6.089624 8.736583 7.804173 4.725494 2.354959 0.000000 8.345783 9.696852 2.127273 4.085038 2.830071 6.437101 5.136805 6.892574 7.627765 4.075073 5.169271 2.764312 7.330191 8.019226 4.203346 2.848724 1.107392 2.187424 2.791296 6.298987 7.862566 8.508762 7.675784 4.466214 6.183448 8.149579 6.602515 8.321221 7.388939 4.736280 2.364416 1.796581 0.000000 7.779238 10.942891 2.617008 2.642345 3.177721 7.191997 6.180136 7.123388 8.595490 4.809275 6.739271 3.962956 7.324962 9.111298 6.144836 4.793853 2.178159 1.105446 2.145288 6.313524 8.063931 9.272036 8.870632 4.592232 7.822766 8.300780 6.571610 9.175080 8.698934 6.916344 4.659590 3.104202 2.542907 0.000000 7.507801 11.126736 2.619690 2.642832 3.177217 7.190575 6.177431 7.141261 8.577743 4.807392 6.734949 3.962127 6.997684 9.361488 6.138836 4.789538 2.178409 1.105453 2.145213 6.517248 8.175285 9.174590 8.716047 4.588310 7.820048 7.865465 6.068869 9.549875 9.050640 6.909853 4.655065 2.541891 3.104300 1.765903 0.000000 10.949999 14.163678 5.639363 0.995883 2.400037 10.465694 9.322561 10.509654 11.816081 8.005956 9.615911 6.901187 10.514109 12.405099 8.701612 7.295063 4.481064 3.270896 1.968700 9.784291 11.506464 12.523597 11.912389 7.920417 10.674866 11.403563 9.614303 12.586923 11.909767 9.202834 6.706769 4.689649 4.687155 3.558051 3.558318 0.000000 0.3956503 0.1047245 0.0846063 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= 219 219 219 220 220 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 12246 NPrTT= 60479 LenC2= 9813 LenP2D= 30484. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 5.45D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 218 218 218 219 219 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1704.61403436583 -1704.64455934224 -0.030524976411 -1704.84371255074 -0.199153208494 -1704.65102154272 0.192691008011 -1704.92575191172 -0.274730368995 -1704.93649450857 -0.010742596849 -1704.93707551693 -0.000581008357 -1704.93720716440 -0.000131647479 -1704.93734386232 -0.000136697919 -1704.93734249153 0.000001370798 -1704.93734475161 -0.000002260083 -1704.93734474843 0.000000003175 -1704.93734485866 -0.000000110228 -1704.93734486506 -0.000000006394 -1704.93734486559 -0.000000000531 -1704.93734486559 0.000000000000 -1704.93734486558 0.000000000010 -1704.93734487 17 1.699383927018e+03 -7.191503857229e+03 2.200654765407e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390602. IVT= 194302 IEndB= 194302 NGot= 939524096 MDV= 521132135 LenX= 521132135 LenY= 521074094 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.85311752e-01 1.27033399e-01 1.96448115e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 17 17 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004129370 -0.036667623 0.012427602 -0.036835313 0.011598923 -0.007327539 0.009783046 -0.005704186 0.004527560 0.016218044 -0.020807153 0.016600361 0.004505995 0.051170214 -0.048684126 -0.011697820 -0.010586311 -0.002400046 -0.008773090 -0.006063457 0.004177789 0.001881405 0.012671443 0.006654481 0.010398978 -0.001405047 -0.003662167 -0.005967627 0.006646052 -0.003133436 -0.004943611 -0.000850879 -0.000057041 -0.003366867 -0.007665229 0.003532446 0.000381127 0.025018805 -0.017067429 0.026198089 -0.003715021 0.011262102 -0.001132229 0.009868900 -0.005317065 0.003202037 0.002983433 -0.000992512 -0.003176489 -0.009095000 0.000842129 -0.008426308 -0.003355901 0.005285549 -0.001706221 -0.035820539 0.035451558 -0.006366248 -0.001684210 -0.005250389 0.003854302 0.001091628 -0.004956222 0.003313082 0.003811747 0.003440569 -0.000902970 -0.004035035 0.006862775 0.002925386 -0.002852824 0.000915172 -0.004081364 0.002866165 -0.000471560 0.000054972 0.001340741 0.003142632 -0.003583737 0.000375430 0.003606689 0.000605601 -0.000822760 -0.003497654 -0.000842794 -0.003950618 -0.002675496 -0.000824616 0.002163785 -0.001008469 0.006484099 0.004021891 -0.001367793 0.004173096 0.002345128 0.000611524 0.003482374 0.003484196 -0.001150467 0.001997575 0.002540820 -0.006147038 0.002825380 0.008845426 -0.002428210 -0.003786653 0.002237067 -0.001746277 0.051170214 0.011922407 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1704.95528954073 -1704.95539496916 -0.000105428426 -1704.95543858542 -0.000043616259 -1704.95543776652 0.000000818901 -1704.95543924501 -0.000001478491 -1704.95543929989 -0.000000054879 -1704.95543943949 -0.000000139605 -1704.95543944355 -0.000000004060 -1704.95543944408 -0.000000000533 -1704.95543944419 -0.000000000110 -1704.95543944419 0.000000000002 -1704.95543944 11 1.698598068069e+03 -7.142005147863e+03 2.176328413747e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390602. IVT= 194302 IEndB= 194302 NGot= 939524096 MDV= 521132135 LenX= 521132135 LenY= 521074094 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.693602 -100.692801 -18.822809 -18.796874 -18.781278 -14.041024 -10.053795 -9.969257 -9.966216 -9.964203 -9.963594 -9.960478 -9.958334 -9.957765 -9.932175 -9.912966 -9.903770 -9.903390 -9.902472 -9.172208 -9.171405 -6.997871 -6.997080 -6.984442 -6.984184 -6.983639 -6.983370 -1.029996 -0.973303 -0.950135 -0.888290 -0.781886 -0.780947 -0.768135 -0.738107 -0.701339 -0.694376 -0.677372 -0.640228 -0.625703 -0.588573 -0.583687 -0.552083 -0.549556 -0.524151 -0.502865 -0.470917 -0.462564 -0.457767 -0.447164 -0.437115 -0.433161 -0.425154 -0.419848 -0.412447 -0.407169 -0.404476 -0.384171 -0.380691 -0.367462 -0.365553 -0.357711 -0.353927 -0.349808 -0.347711 -0.342383 -0.332438 -0.331807 -0.323100 -0.294288 -0.288803 -0.288359 -0.265415 -0.262269 -0.258824 -0.258175 -0.253381 -0.247284 -0.201244 -0.180747 -0.064445 -0.043013 -0.037873 -0.031467 -0.015276 0.027423 0.047451 0.063797 0.063985 0.077920 0.085594 0.090419 0.097157 0.102266 0.106600 0.113547 0.115648 0.118557 0.141270 0.145952 0.147624 0.152015 0.154735 0.159873 0.160589 0.168824 0.173197 0.179692 0.191789 0.198833 0.214321 0.214752 0.219106 0.225237 0.232224 0.238591 0.244104 0.252118 0.258005 0.259930 0.268086 0.272087 0.287096 0.300495 0.304696 0.312602 0.320951 0.325576 0.339521 0.343582 0.351181 0.361968 0.364298 0.368015 0.376160 0.382717 0.389750 0.400399 0.402973 0.412215 0.414578 0.419231 0.422330 0.431527 0.441818 0.450516 0.453603 0.475216 0.485745 0.487212 0.510737 0.515771 0.535671 0.558661 0.590219 0.600675 0.609080 0.618071 0.625639 0.631091 0.642914 0.646160 0.677113 0.678726 0.689183 0.707485 0.709084 0.719278 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1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74383 1.22404 0.97397 1.01234 1.08144 0.92862 1.80277 1.78640 1.79822 0.22778 0.22903 0.22811 0.91856 0.71034 0.86083 0.97493 0.66705 0.89270 0.74383 1.22404 0.97397 1.01235 1.08135 0.92871 1.78507 1.80100 1.80132 0.22912 0.22791 0.22790 0.69368 0.89607 0.89994 0.63164 0.94723 0.95631 1.13232 0.85936 0.94276 0.91172 0.95714 1.18298 1.29179 0.16128 0.38685 0.45591 1.13238 0.85936 0.95550 0.88887 0.99303 1.19680 1.25331 0.20345 0.42630 0.49872 1.13255 0.85915 0.97803 0.85418 1.30390 1.04852 1.02027 0.44629 0.23982 0.35613 1.15909 0.83119 0.80433 0.73355 0.93370 0.97894 1.17826 0.05334 0.14496 0.36549 1.17442 0.81410 0.76734 0.29959 0.86880 0.88633 0.80979 -0.13840 -0.11816 0.14536 1.17432 0.81424 0.73461 0.63366 0.97432 0.77840 0.88671 0.21753 0.03995 0.13247 1.17432 0.81424 0.73457 0.63275 0.79333 0.93148 0.91452 0.09004 0.15483 0.14531 1.17422 0.81405 0.73711 0.57129 0.89234 0.91926 0.85406 0.10463 0.20781 0.27367 1.17428 0.81415 0.74311 0.53552 0.93307 0.87934 0.83408 0.13987 0.09180 0.24576 1.17447 0.81391 0.77659 0.31028 0.79660 0.91022 0.81931 -0.08395 -0.05194 0.15774 1.17450 0.81407 0.73706 0.77117 0.97645 0.71307 0.88697 0.29288 0.07469 0.14465 1.17450 0.81406 0.73721 0.77077 0.71992 0.93251 0.92364 0.11343 0.22911 0.17063 1.17441 0.81406 0.75288 0.55055 0.91359 0.91324 0.77499 -0.03034 0.14487 0.22356 1.17427 0.81418 0.74230 0.53545 0.93056 0.88606 0.83570 0.10239 0.11673 0.25778 1.17439 0.81419 0.74481 0.62743 0.73987 0.88364 0.96582 0.02619 0.10533 0.18685 1.17420 0.81416 0.72693 0.64542 0.84349 0.91394 0.94697 0.06863 0.15205 0.21831 1.17471 0.81400 0.81054 0.24265 0.86873 0.82350 0.72236 0.10205 0.08699 0.16316 0.51248 0.23544 0.51373 0.23865 0.51379 0.23921 0.51251 0.23755 0.51331 0.23171 0.51781 0.24886 0.51088 0.22239 0.51091 0.19237 0.51079 0.22146 0.51091 0.19516 0.51630 0.26098 0.51570 0.22814 0.51268 0.26185 0.51265 0.26155 0.50272 0.22841 0.50275 0.22847 0.47228 0.14836 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Cl Cl O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.060959 -0.061457 -0.282142 -0.407719 -0.238839 -0.182853 0.490823 -0.386203 -0.385381 -0.548435 -0.390973 0.376760 -0.585508 -0.585773 -0.231830 -0.395435 -0.268524 -0.504097 0.191307 0.252073 0.247616 0.247007 0.249942 0.254974 0.233331 0.266728 0.296723 0.267750 0.293928 0.222727 0.256153 0.225472 0.225799 0.268868 0.268781 0.379367 0.00000 6.29224763e-01 1.23067314e-01 -2.84068259e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5993 0.3128 -0.0722 1.6312 -125.3142 -141.7724 -126.2954 -0.0531 3.2710 2.1024 5.8132 -10.6451 4.8319 -0.0531 3.2710 2.1024 435.0824 107.6892 -16.3070 51.4542 -54.7832 -1.4662 48.9358 10.0554 -24.3928 13.6883 -10735.9866 -3365.2522 -384.9454 -224.6763 417.1266 -599.1736 193.3807 206.4884 189.1062 -2711.5640 -1941.7129 -563.1835 141.2947 125.8169 -127.8804 0 -1704.9554394 5.104E-9 1.815E-5 4.3219372,-7.9143559,3.5924188,-0.0394744,2.4319305,1.5630502 C01 [X(C13H17Cl2N1O3)] 0.6292248 0.1230673 -0.0284068 @ 0.000003368 -0.000020647 0.000012638 -0.000032071 0.000007920 -0.000009088 -0.000016605 0.000006149 -0.000056201 0.000001132 0.000011302 -0.000007791 -0.000017560 -0.000070312 0.000024993 0.000017022 0.000017729 0.000002285 -0.000000854 0.000002843 0.000035918 -0.000019421 -0.000037352 -0.000002396 -0.000017328 0.000007699 0.000014479 0.000016465 0.000002953 -0.000005735 0.000001713 -0.000005159 -0.000009465 0.000031455 -0.000001583 0.000029518 -0.000001946 0.000050131 0.000001112 0.000057158 -0.000037748 -0.000000910 -0.000003852 -0.000001091 -0.000003035 -0.000010726 -0.000006676 -0.000002565 -0.000005719 0.000017454 0.000016760 0.000022366 -0.000005042 -0.000000999 0.000010589 0.000080033 -0.000021266 -0.000021910 -0.000004012 -0.000005225 -0.000000772 -0.000003922 0.000011100 0.000003962 -0.000000850 0.000000862 0.000005348 0.000007983 -0.000012084 0.000007324 0.000009313 -0.000012173 -0.000011574 -0.000013677 -0.000004456 0.000002874 -0.000008616 -0.000002486 0.000008739 -0.000001350 0.000000335 -0.000004832 0.000003222 0.000002339 -0.000008832 -0.000001411 0.000000823 0.000001062 -0.000001630 -0.000000644 0.000003391 -0.000000575 -0.000000659 -0.000003627 -0.000000939 0.000001239 -0.000012896 0.000003679 -0.000006145 -0.000003808 0.000000058 -0.000000202 -0.000002299 -0.000000767 0.000005880 0.000002662 -0.000005107 0.000003242 289.04999999999984 AuxInfo=1/0/N:15,11,16,18,13,14,8,9,17,10,7,12,19,1,2,6,4,5,3/E:(5,6)(7,8)(14,15)/CRV:1.3,2.3,3.3,10.3,11.3,12.3,13.3,18.1/rA:36ClClOOO1NC3CCC3C3C3CCC3C3CCC3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s7;s7;s3s10;s1s8;s2s9;s11;s12s15;s3;s17;s4s5s18;s8;s8;s9;s9;s10;s11;s13;s13;s14;s14;s15;s16;s17;s17;s18;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000237720 EM64L-G09RevD.01 9-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C13H17Cl2NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 289.04999999999984 0 1 AuxInfo=1/0/N:15,11,16,18,13,14,8,9,17,10,7,12,19,1,2,6,4,5,3/E:(5,6)(7,8)(14,15)/CRV:1.3,2.3,3.3,10.3,11.3,12.3,13.3,18.1/rA:36ClClOOO1NC3CCC3C3C3CCC3C3CCC3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s7;s7;s3s10;s1s8;s2s9;s11;s12s15;s3;s17;s4s5s18;s8;s8;s9;s9;s10;s11;s13;s13;s14;s14;s15;s16;s17;s17;s18;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21633.inp" -scrdir="/scratch/" chk=000237720-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000237720 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 35 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000186 0.000056 0.090151 0.027135 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.101692e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1562.1232022175 240 548 240 80 80 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 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 289.04999999999984 AuxInfo=1/0/N:15,11,16,18,13,14,8,9,17,10,7,12,19,1,2,6,4,5,3/E:(5,6)(7,8)(14,15)/CRV:1.3,2.3,3.3,10.3,11.3,12.3,13.3,18.1/rA:36ClClOOO1NC3CCC3C3C3CCC3C3CCC3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s7;s7;s3s10;s1s8;s2s9;s11;s12s15;s3;s17;s4s5s18;s8;s8;s9;s9;s10;s11;s13;s13;s14;s14;s15;s16;s17;s17;s18;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.365835 0.000000 6.268320 8.593464 0.000000 9.964123 13.348994 4.786948 0.000000 10.333589 12.424393 4.296391 2.322969 0.000000 4.152048 4.151803 4.836387 9.581288 9.017217 0.000000 4.971057 4.962431 3.696991 8.483771 7.728293 1.415475 0.000000 2.808330 5.010233 5.064919 9.567811 9.360431 1.471946 2.518546 0.000000 4.999084 2.807818 6.177791 10.956455 10.241482 1.471776 2.517357 2.512949 0.000000 4.809572 6.327450 2.369787 7.136224 6.575443 2.468196 1.422111 2.913841 3.821753 0.000000 6.343528 4.795064 4.220059 8.869162 7.746386 2.479278 1.431888 3.833625 2.921549 2.446854 0.000000 6.056549 7.307545 1.408038 6.102713 5.270503 3.759547 2.462998 4.325774 4.979865 1.412358 2.816105 0.000000 1.892145 5.995239 5.305465 9.561956 9.513055 2.481819 3.295079 1.541027 3.367969 3.432834 4.580759 4.748931 0.000000 6.000672 1.892159 6.832616 11.567623 10.771836 2.482226 3.289046 3.379716 1.541005 4.567809 3.425101 5.613980 4.590579 0.000000 7.313814 6.040336 3.745179 8.043375 6.663172 3.758713 2.459829 4.977830 4.327486 2.806974 1.406305 2.418862 5.617231 4.736701 0.000000 7.226152 7.212289 2.495268 6.630377 5.307427 4.292239 2.876768 5.211890 5.213150 2.466838 2.467087 1.415401 5.722417 5.712871 1.413014 0.000000 7.689705 9.729814 1.469764 3.756316 2.859125 6.171911 4.920814 6.512802 7.436822 3.719336 5.135454 2.460681 6.734838 8.026562 4.296408 2.885706 0.000000 7.979600 10.958368 2.384811 2.402380 2.474552 7.196208 6.081431 7.270642 8.558536 4.741073 6.505835 3.713875 7.353900 9.185365 5.781524 4.382089 1.529965 0.000000 9.473915 12.227637 3.756406 1.400438 1.251495 8.591329 7.401541 8.749829 9.908610 6.123270 7.650057 4.959318 8.833621 10.493677 6.738959 5.330011 2.518645 1.513283 0.000000 2.949541 5.736991 4.503226 8.831601 8.758046 2.131933 2.705345 1.104174 3.373660 2.639045 4.089638 3.973017 2.180572 3.963695 5.038003 5.027281 5.956223 6.590170 8.079895 0.000000 2.967422 4.601019 6.098140 10.558195 10.385624 2.112270 3.383789 1.104609 2.577724 3.942639 4.557604 5.344507 2.169626 3.151422 5.801489 6.163060 7.543054 8.282903 9.765656 1.771182 0.000000 4.578888 2.971675 6.905562 11.634002 11.062206 2.110999 3.383904 2.571382 1.104416 4.546191 3.954075 5.803998 3.134126 2.168954 5.349859 6.166940 8.229450 9.256853 10.653585 3.596054 2.327834 0.000000 5.714959 2.942784 6.333777 11.094966 10.204025 2.133306 2.709157 3.369435 1.104182 4.081229 2.654855 5.047034 3.941792 2.180595 3.987313 5.038364 7.478936 8.700862 9.976914 4.229665 3.599144 1.770422 0.000000 3.986757 6.819805 2.505355 6.989706 6.793219 2.750688 2.210184 2.600810 4.216404 1.092838 3.459738 2.141057 2.941732 5.012309 3.898198 3.429005 3.972968 4.672158 6.150397 2.077579 3.640295 4.737750 4.658451 0.000000 6.811583 3.954717 5.313142 9.944188 8.748197 2.742703 2.205899 4.209149 2.589500 3.450672 1.093135 3.908654 5.001952 2.914292 2.155847 3.440930 6.199579 7.590274 8.706708 4.652801 4.730779 3.633066 2.080917 4.390996 0.000000 2.433635 5.689647 6.161360 10.468396 10.319304 2.799150 3.768406 2.206920 3.222351 4.192332 4.858350 5.478155 1.100265 4.577354 5.988219 6.284327 7.549886 8.248787 9.699442 3.108951 2.519825 2.718965 3.648861 3.888842 5.078604 0.000000 2.435839 6.647916 4.531793 8.676227 8.623524 2.792896 3.129025 2.208732 3.879183 2.944258 4.377156 4.091981 1.099153 5.172787 5.198716 5.116476 5.907491 6.495378 7.947157 2.558906 3.103676 3.862981 4.249139 2.437830 4.969296 1.807870 0.000000 5.708779 2.434488 7.076567 11.720097 11.097706 2.803316 3.766600 3.243137 2.207194 4.851619 4.187874 5.987964 4.589400 1.100165 5.465929 6.276207 8.334004 9.374829 10.727476 3.683046 2.742791 2.516359 3.108727 5.097612 3.863092 4.687238 5.307543 0.000000 6.654067 2.435937 6.453294 11.117346 10.170299 2.789442 3.116896 3.887695 2.208266 4.359041 2.925721 5.189197 5.171021 1.099198 4.071046 5.098976 7.523540 8.758719 9.985885 4.268171 3.875634 3.102965 2.562368 4.972670 2.404792 5.293645 5.582214 1.807565 0.000000 8.341237 6.265326 4.651214 8.630750 7.018384 4.635949 3.446005 5.946730 4.953517 3.902762 2.159753 3.414278 6.595781 5.218937 1.095822 2.168418 4.961378 6.486230 7.273556 6.067211 6.703255 5.992763 4.450563 4.993987 2.459089 6.871325 6.200621 6.044188 4.452605 0.000000 8.193333 8.162069 2.798398 6.154373 4.544471 5.384589 3.969120 6.281144 6.275219 3.465537 3.450852 2.200528 6.742821 6.721936 2.178836 1.092472 2.593823 4.115917 4.784736 6.041596 7.241068 7.240221 6.041456 4.334379 4.329055 7.313068 6.067942 7.297028 6.036134 2.496496 0.000000 8.085205 9.904548 2.127704 4.087055 2.832962 6.432103 5.130324 6.907747 7.604197 4.069447 5.160991 2.760126 6.993646 8.304218 4.192584 2.839531 1.107394 2.187607 2.793433 6.503087 7.975090 8.397231 7.490459 4.458567 6.177536 7.694152 6.089623 8.736582 7.804173 4.725494 2.354959 0.000000 8.345782 9.696853 2.127273 4.085038 2.830070 6.437101 5.136805 6.892574 7.627765 4.075073 5.169272 2.764312 7.330191 8.019226 4.203347 2.848725 1.107392 2.187423 2.791295 6.298987 7.862566 8.508762 7.675785 4.466214 6.183448 8.149580 6.602515 8.321222 7.388940 4.736281 2.364417 1.796581 0.000000 7.779238 10.942892 2.617008 2.642345 3.177721 7.191997 6.180137 7.123388 8.595490 4.809275 6.739272 3.962957 7.324962 9.111299 6.144836 4.793853 2.178160 1.105446 2.145287 6.313524 8.063931 9.272037 8.870633 4.592232 7.822767 8.300780 6.571610 9.175080 8.698935 6.916344 4.659591 3.104202 2.542907 0.000000 7.507800 11.126736 2.619691 2.642832 3.177217 7.190575 6.177432 7.141261 8.577743 4.807392 6.734949 3.962127 6.997684 9.361489 6.138836 4.789539 2.178410 1.105454 2.145213 6.517249 8.175285 9.174590 8.716048 4.588310 7.820048 7.865465 6.068869 9.549876 9.050640 6.909853 4.655065 2.541891 3.104300 1.765903 0.000000 10.949998 14.163678 5.639363 0.995883 2.400038 10.465693 9.322561 10.509654 11.816080 8.005956 9.615910 6.901186 10.514108 12.405098 8.701612 7.295063 4.481064 3.270896 1.968699 9.784291 11.506463 12.523596 11.912389 7.920416 10.674865 11.403563 9.614302 12.586923 11.909767 9.202834 6.706769 4.689649 4.687154 3.558050 3.558317 0.000000 C13H17Cl2NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 289.04999999999984 AuxInfo=1/0/N:15,11,16,18,13,14,8,9,17,10,7,12,19,1,2,6,4,5,3/E:(5,6)(7,8)(14,15)/CRV:1.3,2.3,3.3,10.3,11.3,12.3,13.3,18.1/rA:36ClClOOO1NC3CCC3C3C3CCC3C3CCC3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s7;s7;s3s10;s1s8;s2s9;s11;s12s15;s3;s17;s4s5s18;s8;s8;s9;s9;s10;s11;s13;s13;s14;s14;s15;s16;s17;s17;s18;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3956503 0.1047245 0.0846063 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= 12246 NPrTT= 60479 LenC2= 9813 LenP2D= 30484. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 5.45D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 218 218 218 218 218 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1704.63401999751 -1704.62324412505 0.010775872468 -1704.83612211060 -0.212877985559 -1704.43854373642 0.397578374183 -1704.91364722957 -0.475103493148 -1704.95245750114 -0.038810271570 -1704.95514942902 -0.002691927880 -1704.95525048811 -0.000101059095 -1704.95525534538 -0.000004857268 -1704.95544657367 -0.000191228290 -1704.95544652765 0.000000046021 -1704.95544678388 -0.000000256230 -1704.95544708860 -0.000000304717 -1704.95544710907 -0.000000020475 -1704.95544711352 -0.000000004445 -1704.95544711367 -0.000000000147 -1704.95544711375 -0.000000000080 -1704.95544711 17 1.698597965781e+03 -7.142004563263e+03 2.176327948151e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425390998. IVT= 194698 IEndB= 194698 NGot= 939524096 MDV= 521131739 LenX= 521131739 LenY= 521073698 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= 28920 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523492 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425207076. 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.28D-14 1.00D-09 XBig12= 3.90D+02 1.08D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.28D-14 1.00D-09 XBig12= 1.25D+02 2.98D+00. 108 vectors produced by pass 2 Test12= 1.28D-14 1.00D-09 XBig12= 4.45D-01 8.01D-02. 108 vectors produced by pass 3 Test12= 1.28D-14 1.00D-09 XBig12= 4.23D-04 2.19D-03. 77 vectors produced by pass 4 Test12= 1.28D-14 1.00D-09 XBig12= 5.62D-08 2.34D-05. 11 vectors produced by pass 5 Test12= 1.28D-14 1.00D-09 XBig12= 4.26D-12 3.56D-07. 2 vectors produced by pass 6 Test12= 1.28D-14 1.00D-09 XBig12= 1.13D-15 3.01D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 522 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 259.167 -2.566 196.434 -1.338 17.866 102.860 392.184 -4.772 366.110 -8.264 55.375 168.666 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2507.300S Tue Jan 9 19:15:24 2018 -100.69361 -100.69280 -18.82281 -18.79687 -18.78128 -14.04106 -10.05380 -9.96926 -9.96621 -9.96420 -9.96360 -9.96048 -9.95834 -9.95778 -9.93217 -9.91297 -9.90377 -9.90339 -9.90248 -9.17221 -9.17141 -6.99787 -6.99708 -6.98445 -6.98419 -6.98364 -6.98337 -1.03000 -0.97330 -0.95014 -0.88830 -0.78189 -0.78095 -0.76814 -0.73811 -0.70134 -0.69438 -0.67737 -0.64023 -0.62570 -0.58858 -0.58369 -0.55208 -0.54956 -0.52415 -0.50287 -0.47092 -0.46257 -0.45776 -0.44716 -0.43712 -0.43317 -0.42516 -0.41985 -0.41245 -0.40717 -0.40448 -0.38417 -0.38070 -0.36746 -0.36555 -0.35771 -0.35393 -0.34981 -0.34771 -0.34238 -0.33244 -0.33181 -0.32310 -0.29429 -0.28880 -0.28836 -0.26542 -0.26227 -0.25883 -0.25818 -0.25339 -0.24729 -0.20125 -0.18076 -0.06445 -0.04302 -0.03787 -0.03148 -0.01527 0.02742 0.04746 0.06379 0.06397 0.07792 0.08558 0.09038 0.09715 0.10226 0.10660 0.11354 0.11565 0.11856 0.14127 0.14595 0.14762 0.15201 0.15471 0.15987 0.16059 0.16883 0.17320 0.17969 0.19179 0.19883 0.21432 0.21475 0.21910 0.22520 0.23220 0.23859 0.24409 0.25212 0.25800 0.25992 0.26808 0.27208 0.28706 0.30050 0.30469 0.31257 0.32096 0.32558 0.33954 0.34356 0.35118 0.36196 0.36429 0.36802 0.37615 0.38272 0.38974 0.40039 0.40295 0.41222 0.41458 0.41921 0.42233 0.43152 0.44183 0.45052 0.45365 0.47521 0.48576 0.48725 0.51078 0.51577 0.53566 0.55867 0.59023 0.60068 0.60909 0.61807 0.62563 0.63108 0.64292 0.64617 0.67712 0.67870 0.68919 0.70747 0.70909 0.71925 0.72644 0.75915 0.77618 0.78589 0.80968 0.81525 0.82632 0.85632 0.86159 0.86806 0.88376 0.89440 0.90377 0.91132 0.92887 0.95172 0.95386 0.96053 0.99261 1.00038 1.01088 1.02335 1.03357 1.05769 1.06262 1.07512 1.08946 1.10114 1.10257 1.11013 1.13539 1.15856 1.16321 1.19750 1.23705 1.24884 1.30965 1.37905 1.38975 1.45327 1.49628 1.54141 1.55380 1.67099 1.80757 5.89878 5.90010 5.90141 5.90430 5.91880 5.91986 8.65289 8.66888 22.28705 22.36941 22.47240 22.48336 22.51176 22.54722 22.56974 22.58318 22.61015 22.62896 22.64469 22.72518 22.78342 31.54040 41.44062 41.50809 41.56362 217.52626 217.54446 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Cl Cl O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.060957 -0.061487 -0.282160 -0.407711 -0.238816 -0.182843 0.490873 -0.386320 -0.385158 -0.548400 -0.390929 0.376704 -0.585546 -0.585856 -0.231861 -0.395401 -0.268439 -0.504059 0.191242 0.252113 0.247633 0.246955 0.249896 0.254952 0.233304 0.266772 0.296736 0.267756 0.293943 0.222720 0.256134 0.225435 0.225776 0.268854 0.268769 0.379379 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl O O O N C C C C C C C C C C C C C -0.060957 -0.061487 -0.282160 -0.028333 -0.238816 -0.182843 0.490873 0.113426 0.111693 -0.293448 -0.157625 0.376704 -0.022037 -0.024157 -0.009141 -0.139267 0.182772 0.033564 0.191242 0.00000 -6.38436709e-01 -6.46057228e-02 4.83278352e-03 2.59167301e+02 -2.56638059e+00 1.96433792e+02 -1.33818259e+00 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