Gaussian 09 GINC-KIMIK2073 CBGUSER 000186139 EM64L-G09RevD.01 9-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 277.03929999999986 0 1 AuxInfo=1/0/N:9,10,14,15,18,8,13,17,16,12,11,7,2,1,6,3,5,4/E:(1,2)(3,4)(8,9)(13,14)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,17.1,18.1/rA:31ClClOO1O1NCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s6;s7;s7;s7;s4s6;s3s5s8;s11;s13;s13;s1s15;s2s14;s16s17;s8;s8;s9;s9;s9;s10;s10;s10;s6;s14;s15;s3;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19149.inp" -scrdir="/scratch/" chk=000186139.chk nprocshared=4 mem=3GB #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 000186139 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 35 35 16 16 16 14 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 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 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 13 13 14 14 15 15 16 17 18 16 17 12 30 11 12 7 11 27 8 9 10 12 19 20 21 22 23 24 25 26 13 14 15 17 28 16 29 18 18 31 1.721 1.7212 1.3757 0.9955 1.2195 1.2122 1.499 1.3978 1.0224 1.5589 1.5316 1.5347 1.4905 1.1113 1.1229 1.0969 1.0938 1.1039 1.0978 1.0972 1.0971 1.5052 1.3989 1.401 1.3984 1.0925 1.3971 1.0986 1.3982 1.3972 1.0917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 7 7 11 6 6 6 8 8 9 7 7 7 12 12 19 7 7 7 21 21 22 7 7 7 24 24 25 4 4 6 3 3 5 11 11 14 13 13 17 13 13 16 1 1 15 2 2 14 16 16 17 3 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 30 11 27 27 8 9 10 9 10 10 12 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 6 13 13 5 8 8 14 15 15 17 28 28 16 29 29 15 18 18 14 18 18 17 31 31 112.9186 122.2184 115.8439 118.9096 108.8035 109.6539 107.9621 109.1531 110.2712 110.9611 113.5631 110.1663 108.7336 110.8207 108.6558 104.469 111.4254 112.0776 111.3379 107.661 106.3205 107.7431 111.6515 112.7602 111.0374 107.4033 106.6642 107.0 122.6002 123.3682 114.0263 119.1671 109.8752 130.9543 119.4504 119.2519 121.2684 118.3759 120.6958 120.9242 118.3745 120.7627 120.8594 119.0611 118.7803 122.1584 118.9748 118.859 122.1662 117.6542 121.1688 121.1766 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 30 30 11 11 11 27 27 27 7 7 27 27 6 6 6 9 9 9 10 10 10 6 6 6 8 8 8 10 10 10 6 6 6 8 8 8 9 9 9 7 7 19 19 20 20 4 4 6 6 11 11 15 15 11 11 14 14 13 13 28 28 13 13 29 29 1 1 15 15 2 2 14 14 3 3 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 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 12 12 7 7 7 7 7 7 11 11 11 11 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 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 18 18 18 18 5 8 8 9 10 8 9 10 4 13 4 13 12 19 20 12 19 20 12 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 3 5 3 5 3 5 14 15 14 15 17 28 17 28 16 29 16 29 2 18 2 18 1 18 1 18 17 31 17 31 16 31 16 31 1.7229 -177.6874 -55.9578 63.359 -175.6363 104.1194 -136.5639 -15.5592 -13.0579 167.752 -172.5504 8.2596 -56.8718 178.1495 64.2198 -176.5007 58.5206 -55.4091 61.3601 -63.6186 -177.5483 58.7612 179.4821 -59.7532 177.8629 -61.4162 59.3485 -60.4144 60.3065 -178.9288 -62.0508 58.9814 179.0519 179.2021 -59.7657 60.3048 58.1358 179.168 -60.7615 -144.9257 35.7562 -20.2988 160.383 93.9391 -85.379 -59.6656 118.3917 119.5174 -62.4253 178.5601 -0.7042 0.5431 -178.7212 -178.2756 1.0589 -0.2547 179.0798 179.6264 -0.4089 -1.1111 178.8536 179.9679 -0.1876 0.6341 -179.5214 -179.8381 -0.0704 0.317 -179.9153 179.9535 0.1858 -0.0113 -179.7789 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 186 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 31 31 31 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= 10153 NPrTT= 50501 LenC2= 8763 LenP2D= 27992. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.67D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00093 0.00306 0.00322 0.00416 0.00600 0.00887 0.01177 0.01702 0.02021 0.02076 0.02097 0.02107 0.02108 0.02116 0.02118 0.02120 0.02124 0.02478 0.03899 0.04327 0.04663 0.04859 0.05232 0.05433 0.05561 0.05663 0.05679 0.05881 0.06344 0.09685 0.13155 0.14894 0.15239 0.15473 0.15809 0.15942 0.15994 0.15998 0.16005 0.16009 0.16023 0.16086 0.16290 0.16526 0.19988 0.23127 0.23363 0.23600 0.23809 0.24158 0.24606 0.25000 0.25136 0.25881 0.26776 0.27807 0.28409 0.29171 0.29877 0.30216 0.31305 0.32471 0.32920 0.33406 0.33433 0.33468 0.33949 0.33970 0.34021 0.34085 0.34207 0.34451 0.34540 0.34696 0.36615 0.41992 0.42143 0.44064 0.44726 0.45765 0.45952 0.47331 0.48564 0.48733 0.50886 0.88528 0.97510 RFO step: Lambda=-6.21785118D-08. 1 2 0.00075324 0.00000053 0.00000037 0.00000024 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 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 3.44212 3.43987 2.64522 1.88309 2.40878 2.37107 2.82107 2.60642 1.93046 2.94668 2.93015 2.92382 2.86487 2.08682 2.09491 2.08640 2.08877 2.08134 2.08814 2.08725 2.08569 2.85965 2.67641 2.68227 2.65366 2.06568 2.65929 2.06982 2.66136 2.66558 2.06453 1.90745 2.17910 2.02361 2.05464 1.90431 1.92749 1.87121 1.90138 1.94437 1.91513 2.00439 1.92757 1.89312 1.89525 1.87881 1.85864 1.91800 1.91897 1.93412 1.89135 1.89380 1.90690 1.92506 1.94963 1.91780 1.89908 1.88076 1.88984 2.16015 2.11469 2.00835 2.11571 1.93113 2.23622 2.05793 2.12049 2.10347 2.07200 2.08387 2.12722 2.06753 2.11524 2.09854 2.07644 2.06718 2.13951 2.08068 2.06485 2.13766 2.04575 2.11904 2.11832 0.03158 -3.09462 -1.00358 1.08586 -3.11149 1.88926 -2.30449 -0.21865 -0.21098 2.93389 -3.09980 0.04507 -1.03427 3.09878 1.06805 -3.13977 0.99327 -1.03746 1.02828 -1.12186 3.13059 1.03368 3.11406 -1.05922 3.12488 -1.07792 1.03198 -1.02540 1.05498 -3.11831 -1.09556 1.01884 3.11664 3.10528 -1.06350 1.03430 0.99819 3.11259 -1.07280 -2.84752 0.31080 -0.68019 2.47813 1.32549 -1.79937 -0.58021 2.50708 2.55819 -0.63769 3.12032 -0.00736 0.03247 -3.09521 -3.11076 -0.03490 -0.02487 3.05099 3.12699 -0.01646 -0.02887 3.11086 3.13042 0.00075 0.05391 -3.07577 -3.11493 0.01352 0.01481 -3.13993 3.13297 0.00452 -0.00678 -3.13523 -0.00002 -0.00002 0.00004 -0.00001 -0.00003 -0.00008 0.00000 0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00002 0.00001 0.00000 0.00000 0.00003 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00001 0.00001 0.00004 -0.00002 -0.00002 -0.00003 0.00006 -0.00003 0.00002 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -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 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00005 -0.00002 -0.00003 -0.00005 -0.00007 -0.00004 0.00000 -0.00003 0.00002 -0.00003 -0.00005 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00002 0.00002 0.00001 0.00001 -0.00004 0.00001 0.00001 0.00003 0.00001 -0.00002 -0.00001 0.00006 0.00000 -0.00001 0.00010 -0.00003 -0.00003 0.00009 -0.00013 0.00007 0.00001 0.00001 -0.00002 0.00006 0.00006 0.00001 -0.00010 0.00010 0.00004 -0.00012 0.00004 0.00005 -0.00001 0.00002 -0.00005 -0.00005 0.00006 0.00004 -0.00001 0.00000 -0.00007 -0.00003 -0.00002 0.00005 -0.00003 0.00008 -0.00009 0.00001 -0.00006 0.00012 -0.00006 0.00005 -0.00005 0.00000 0.00004 -0.00001 -0.00004 0.00000 0.00000 0.00000 -0.00002 0.00004 -0.00002 -0.00001 0.00000 0.00001 0.00011 0.00022 0.00060 0.00058 0.00069 0.00077 0.00074 0.00086 -0.00037 -0.00032 -0.00052 -0.00047 -0.00042 -0.00061 -0.00041 -0.00043 -0.00062 -0.00042 -0.00051 -0.00070 -0.00049 0.00000 0.00008 0.00005 -0.00011 -0.00003 -0.00006 -0.00009 -0.00001 -0.00004 -0.00024 -0.00018 -0.00019 -0.00007 -0.00001 -0.00002 -0.00012 -0.00006 -0.00007 -0.00009 0.00003 0.00005 0.00016 -0.00003 0.00009 0.00011 0.00020 0.00006 0.00015 0.00009 0.00007 0.00000 -0.00002 -0.00015 -0.00028 -0.00006 -0.00019 0.00006 0.00006 0.00008 0.00008 0.00005 0.00007 0.00017 0.00020 0.00001 -0.00001 -0.00001 -0.00003 -0.00006 -0.00004 -0.00006 -0.00004 0.00000 0.00000 0.00009 -0.00001 -0.00003 -0.00006 0.00003 0.00004 -0.00001 -0.00006 -0.00004 -0.00003 -0.00007 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00003 0.00001 0.00002 0.00003 0.00001 0.00004 0.00005 0.00001 -0.00001 0.00000 0.00004 -0.00002 0.00001 0.00008 0.00007 0.00020 0.00006 -0.00004 0.00002 0.00002 -0.00004 -0.00010 0.00014 -0.00010 -0.00008 0.00003 0.00006 0.00004 0.00006 0.00000 0.00007 -0.00001 0.00002 -0.00002 -0.00005 0.00008 -0.00006 0.00005 0.00003 -0.00006 -0.00004 -0.00009 0.00009 -0.00001 0.00013 -0.00005 -0.00007 0.00000 0.00004 -0.00005 0.00005 0.00001 -0.00005 0.00004 -0.00008 0.00004 0.00005 -0.00002 -0.00003 -0.00002 0.00007 -0.00005 0.00004 -0.00007 0.00003 -0.00003 -0.00031 -0.00002 -0.00008 0.00011 0.00154 0.00148 0.00167 0.00067 0.00073 -0.00093 -0.00087 0.00032 0.00038 0.00033 0.00034 0.00040 0.00035 0.00025 0.00032 0.00027 0.00011 0.00017 0.00015 0.00005 0.00012 0.00009 -0.00001 0.00006 0.00003 -0.00005 0.00000 -0.00005 0.00004 0.00010 0.00004 0.00007 0.00012 0.00007 0.00086 0.00055 0.00072 0.00042 0.00085 0.00054 -0.00027 -0.00027 -0.00034 -0.00033 0.00009 0.00000 0.00008 -0.00001 -0.00013 -0.00015 -0.00012 -0.00015 -0.00001 0.00003 0.00008 0.00013 0.00010 0.00005 0.00013 0.00008 0.00001 -0.00003 0.00005 0.00002 -0.00005 -0.00002 -0.00010 -0.00006 -0.00004 -0.00005 0.00007 -0.00005 -0.00007 -0.00013 -0.00001 0.00004 -0.00004 -0.00004 -0.00006 -0.00007 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-0.00028 -0.00019 0.00018 0.00007 0.00008 -0.00003 -0.00028 -0.00043 -0.00018 -0.00034 0.00005 0.00009 0.00016 0.00020 0.00014 0.00012 0.00030 0.00028 0.00002 -0.00004 0.00004 -0.00001 -0.00011 -0.00005 -0.00015 -0.00009 3.44208 3.43982 2.64529 1.88305 2.40871 2.37094 2.82106 2.60646 1.93042 2.94664 2.93008 2.92374 2.86477 2.08681 2.09493 2.08641 2.08879 2.08139 2.08819 2.08727 2.08572 2.85964 2.67642 2.68232 2.65374 2.06570 2.65925 2.06980 2.66146 2.66556 2.06453 1.90763 2.17915 2.02378 2.05478 1.90414 1.92758 1.87123 1.90135 1.94425 1.91534 2.00435 1.92750 1.89305 1.89541 1.87889 1.85858 1.91804 1.91910 1.93410 1.89138 1.89372 1.90680 1.92519 1.94961 1.91784 1.89911 1.88063 1.88977 2.16004 2.11483 2.00831 2.11592 1.93099 2.23616 2.05787 2.12066 2.10337 2.07210 2.08383 2.12717 2.06761 2.11515 2.09854 2.07649 2.06717 2.13947 2.08063 2.06496 2.13759 2.04578 2.11897 2.11836 0.03167 -3.09471 -1.00299 1.08636 -3.11068 1.89157 -2.30226 -0.21611 -0.21069 2.93431 -3.10126 0.04373 -1.03437 3.09855 1.06797 -3.13986 0.99305 -1.03752 1.02803 -1.12224 3.13037 1.03380 3.11432 -1.05903 3.12483 -1.07784 1.03200 -1.02550 1.05503 -3.11832 -1.09585 1.01867 3.11640 3.10525 -1.06341 1.03431 0.99813 3.11265 -1.07280 -2.84675 0.31138 -0.67942 2.47871 1.32631 -1.79874 -0.58037 2.50702 2.55792 -0.63788 3.12050 -0.00729 0.03255 -3.09524 -3.11104 -0.03533 -0.02506 3.05066 3.12704 -0.01637 -0.02871 3.11106 3.13057 0.00087 0.05421 -3.07549 -3.11490 0.01348 0.01486 -3.13994 3.13286 0.00446 -0.00693 -3.13533 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000077 0.000014 0.003146 0.000753 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.158833e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 13 13 14 14 15 15 16 17 18 16 17 12 30 11 12 7 11 27 8 9 10 12 19 20 21 22 23 24 25 26 13 14 15 17 28 16 29 18 18 31 1.8215 1.8203 1.3998 0.9965 1.2747 1.2547 1.4928 1.3793 1.0216 1.5593 1.5506 1.5472 1.516 1.1043 1.1086 1.1041 1.1053 1.1014 1.105 1.1045 1.1037 1.5133 1.4163 1.4194 1.4043 1.0931 1.4072 1.0953 1.4083 1.4106 1.0925 -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 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 12 7 7 11 6 6 6 8 8 9 7 7 7 12 12 19 7 7 7 21 21 22 7 7 7 24 24 25 4 4 6 3 3 5 11 11 14 13 13 17 13 13 16 1 1 15 2 2 14 16 16 17 3 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 30 11 27 27 8 9 10 9 10 10 12 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 6 13 13 5 8 8 14 15 15 17 28 28 16 29 29 15 18 18 14 18 18 17 31 31 109.2889 124.8533 115.9444 117.722 109.1087 110.4371 107.2122 108.9411 111.4041 109.7289 114.8434 110.4417 108.4676 108.59 107.6479 106.4921 109.8931 109.949 110.8168 108.3662 108.5067 109.2572 110.2977 111.7056 109.8818 108.8094 107.7596 108.2796 123.7673 121.1627 115.0697 121.2214 110.6456 128.1262 117.9109 121.495 120.5202 118.7169 119.3972 121.8809 118.4607 121.1942 120.2373 118.971 118.4409 122.5847 119.214 118.307 122.4789 117.213 121.412 121.3706 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 30 30 11 11 11 27 27 27 7 7 27 27 6 6 6 9 9 9 10 10 10 6 6 6 8 8 8 10 10 10 6 6 6 8 8 8 9 9 9 7 7 19 19 20 20 4 4 6 6 11 11 15 15 11 11 14 14 13 13 28 28 13 13 29 29 1 1 15 15 2 2 14 3 3 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 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 12 12 7 7 7 7 7 7 11 11 11 11 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 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 18 18 18 5 8 8 9 10 8 9 10 4 13 4 13 12 19 20 12 19 20 12 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 3 5 3 5 3 5 14 15 14 15 17 28 17 28 16 29 16 29 2 18 2 18 1 18 1 18 17 31 17 31 16 31 16 1.8097 -177.3087 -57.5007 62.2152 -178.275 108.2468 -132.0374 -12.5276 -12.0885 168.0995 -177.6056 2.5824 -59.2591 177.5467 61.1946 -179.8956 56.9102 -59.4419 58.9161 -64.2781 179.3698 59.2257 178.4227 -60.689 179.0426 -61.7604 59.1278 -58.7512 60.4458 -178.666 -62.7712 58.3755 178.5702 177.9193 -60.934 59.2608 57.1918 178.3385 -61.4668 -163.1506 17.8078 -38.9718 141.9866 75.9452 -103.0964 -33.2436 143.6454 146.5738 -36.5372 178.7809 -0.4219 1.8602 -177.3426 -178.2336 -1.9996 -1.425 174.8091 179.1636 -0.943 -1.6544 178.2391 179.3601 0.0427 3.0888 -176.2285 -178.4721 0.7747 0.8487 -179.9045 179.5058 0.2587 -0.3885 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 277.03929999999986 AuxInfo=1/0/N:9,10,14,15,18,8,13,17,16,12,11,7,2,1,6,3,5,4/E:(1,2)(3,4)(8,9)(13,14)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,17.1,18.1/rA:31ClClOO1O1NCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s6;s7;s7;s7;s4s6;s3s5s8;s11;s13;s13;s1s15;s2s14;s16s17;s8;s8;s9;s9;s9;s10;s10;s10;s6;s14;s15;s3;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.372605 0.000000 6.949497 9.636286 0.000000 6.082664 5.628871 4.938422 0.000000 4.895001 7.715389 2.233269 3.962105 0.000000 5.561277 6.120822 4.300199 2.297337 2.865629 0.000000 6.820862 7.535090 3.661262 2.875868 3.035556 1.498951 0.000000 6.881932 8.211349 2.346989 3.044829 2.461654 2.486610 1.558864 0.000000 7.998135 7.775941 4.813777 2.979890 4.491503 2.477291 1.531598 2.518438 0.000000 7.268751 8.431800 3.938376 4.352745 3.395037 2.453772 1.534696 2.538325 2.526424 0.000000 5.197102 5.198120 4.788907 1.219474 3.337992 1.397807 2.536704 3.027595 3.092426 3.789102 0.000000 6.026709 8.350481 1.375686 3.797216 1.212227 2.952853 2.551347 1.490513 3.868681 3.044763 3.480242 0.000000 3.986769 3.985149 5.676492 2.402447 3.824146 2.435700 3.847150 4.314637 4.521532 4.844326 1.505162 4.369890 0.000000 4.512196 2.692588 7.037186 3.077108 5.222506 3.503603 4.897815 5.519327 5.258950 5.905471 2.508549 5.730631 1.398875 0.000000 2.692498 4.512058 5.412441 3.449268 3.334667 3.048050 4.394979 4.620915 5.406852 5.152201 2.507791 4.203590 1.400962 2.440077 0.000000 1.721006 3.977031 6.630514 4.658312 4.518955 4.359437 5.754997 6.009439 6.731371 6.416313 3.782183 5.494655 2.403093 2.791194 1.397087 0.000000 3.975914 1.721206 7.988222 4.397603 6.021774 4.682416 6.139901 6.712471 6.615622 7.022553 3.783595 6.713691 2.402445 1.398400 2.790854 2.391789 0.000000 2.689574 2.690042 7.843738 5.074342 5.763006 5.060475 6.531657 6.951278 7.280181 7.272807 4.312358 6.646652 2.807501 2.447082 2.446672 1.398186 1.397236 0.000000 7.938259 9.257227 2.401995 3.922907 3.300237 3.455693 2.204433 1.111310 2.753317 2.818749 4.059410 2.152713 5.403115 6.566735 5.729293 7.115182 7.793352 8.061330 0.000000 6.889784 7.826708 2.892251 2.370421 2.967368 2.757619 2.194385 1.122896 2.709858 3.502989 2.753583 2.133845 4.072955 5.173446 4.529871 5.896981 6.396948 6.733581 1.766208 0.000000 8.222737 7.530884 5.747451 3.469906 5.165537 2.734330 2.185504 3.491172 1.096919 2.794351 3.408353 4.714946 4.662690 5.193428 5.647541 6.877468 6.516483 7.280583 3.779675 3.722861 0.000000 8.929900 8.857656 4.885062 3.882902 5.025876 3.445067 2.191206 2.791137 1.093756 2.801914 4.110184 4.203686 5.568153 6.339921 6.384650 7.736306 7.700409 8.341998 2.569232 3.074967 1.768478 0.000000 7.970480 7.355538 5.093001 2.306140 4.765945 2.743835 2.189683 2.767395 1.103875 3.495622 2.822313 4.148008 4.275775 4.883589 5.303751 6.602334 6.277544 7.047109 3.096996 2.486497 1.761336 1.775032 0.000000 7.527142 8.256356 5.018329 4.750627 4.235266 2.734979 2.191745 3.508982 2.781064 1.097816 4.091846 4.055565 5.015065 5.894922 5.428926 6.594090 6.973211 7.307223 3.821646 4.357442 2.599653 3.140141 3.797862 0.000000 6.682531 8.529953 3.583111 4.780833 2.819953 2.726395 2.204974 2.813944 3.499757 1.097163 4.049789 2.739094 4.869979 6.044966 4.872361 6.061785 7.019503 7.056864 3.204380 3.848134 3.806804 3.822174 4.363033 1.769033 0.000000 8.252712 9.461391 3.969176 5.045659 4.021806 3.423040 2.183504 2.792376 2.792152 1.097081 4.671399 3.411672 5.839756 6.904615 6.157340 7.449695 8.065366 8.333742 2.621379 3.802357 3.161630 2.621736 3.811694 1.760550 1.763858 0.000000 5.036356 6.103523 4.513124 3.190239 2.754930 1.022388 2.151334 3.110457 3.302265 2.497218 2.093055 3.173567 2.555427 3.644738 2.803315 3.993107 4.609561 4.783351 4.061456 3.569126 3.399667 4.202467 3.720802 2.627058 2.427773 3.577134 0.000000 5.604570 2.851006 7.479571 2.983567 5.850175 3.733574 4.971981 5.702154 5.004988 6.063743 2.722093 6.175532 2.170434 1.092520 3.430503 3.883595 2.172415 3.435684 6.667263 5.277810 4.831931 6.067174 4.515421 5.976739 6.389308 6.998340 4.069979 0.000000 2.852355 5.610610 4.470155 3.639069 2.346719 2.937794 4.049826 4.039352 5.276534 4.682938 2.723590 3.341822 2.178079 3.436347 1.098591 2.175611 3.889405 3.440761 5.112463 4.094439 5.663974 6.148416 5.291454 5.128523 4.246537 5.620090 2.628792 4.339280 0.000000 6.699042 9.926042 0.995522 5.608808 2.358595 4.899328 4.455004 3.244606 5.712154 4.606180 5.353190 1.987518 6.033105 7.419390 5.540237 6.630012 8.237040 7.924097 3.390678 3.745278 6.600195 5.838460 5.995160 5.647224 4.049433 4.697779 4.954265 7.976890 4.509572 0.000000 2.850245 2.851388 8.784995 6.145993 6.685671 6.125083 7.599612 8.007999 8.361678 8.282168 5.404015 7.628166 3.899192 3.436867 3.436263 2.174100 2.173325 1.091692 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4.971314 2.559079 4.455786 1.419395 2.462189 0.000000 1.821492 4.082239 6.821767 4.804551 4.861340 4.317424 5.743364 6.152340 6.742463 6.295184 3.832036 5.738054 2.428736 2.809492 1.407234 0.000000 4.085005 1.820299 7.871026 4.293131 6.278646 4.817536 6.250275 6.743051 6.761458 7.180362 3.799250 6.794122 2.426731 1.404256 2.812136 2.406234 0.000000 2.782922 2.781782 7.881469 5.106887 6.072971 5.123596 6.594879 7.048604 7.368274 7.309515 4.355182 6.816320 2.842764 2.467579 2.469481 1.408330 1.410562 0.000000 8.191012 9.323295 2.501345 4.021856 3.268274 3.449625 2.203119 1.104296 2.749327 2.854866 4.097691 2.141309 5.446849 6.566286 5.861682 7.249201 7.816453 8.150934 0.000000 7.239684 7.757030 2.767997 2.465759 3.076138 2.724355 2.180725 1.108579 2.741326 3.512280 2.784359 2.132204 4.104213 5.075765 4.731335 6.070724 6.337201 6.798724 1.772985 0.000000 8.093093 7.951593 5.865499 3.543754 5.146012 2.745702 2.188212 3.497382 1.104075 2.761441 3.428735 4.759144 4.690995 5.433784 5.516614 6.790312 6.719934 7.344455 3.774365 3.750377 0.000000 8.960837 9.147404 4.975502 4.001801 4.969390 3.455368 2.189865 2.779967 1.105329 2.776737 4.162269 4.204530 5.624494 6.497797 6.377278 7.753737 7.847605 8.434123 2.539095 3.114919 1.791586 0.000000 8.138330 7.552355 5.099234 2.402358 4.863510 2.770254 2.197994 2.769523 1.101399 3.500221 2.889764 4.200332 4.357067 4.997264 5.387459 6.696318 6.391161 7.160762 3.075119 2.517682 1.789982 1.799405 0.000000 7.172024 8.717274 5.313372 4.781227 4.079924 2.717148 2.191130 3.526598 2.754471 1.104994 4.046966 4.113362 4.968337 6.114566 5.136258 6.375333 7.164636 7.312529 3.847254 4.349566 2.521070 3.096596 3.768221 0.000000 6.430884 8.862828 3.922597 4.846243 2.558537 2.701805 2.208602 2.843884 3.510538 1.104527 4.023079 2.780581 4.829542 6.181762 4.654317 5.908700 7.144634 7.065607 3.252069 3.844193 3.777125 3.803046 4.370206 1.796668 0.000000 8.093897 9.807622 4.277482 5.129479 3.805060 3.414658 2.184839 2.802276 2.782659 1.103701 4.672654 3.418534 5.837380 7.063399 6.017937 7.358154 8.212866 8.378270 2.643932 3.809792 3.123026 2.568505 3.798189 1.784145 1.789655 0.000000 4.863288 6.481745 4.684176 3.228639 2.808724 1.021555 2.146288 3.141009 3.301327 2.475084 2.063200 3.285918 2.539369 3.844819 2.566910 3.869620 4.790665 4.839814 4.081663 3.559872 3.362248 4.186426 3.730464 2.583586 2.398200 3.560761 0.000000 5.723174 2.945269 7.186372 2.644556 6.005049 3.937622 5.122726 5.631286 5.222924 6.334362 2.688915 6.129833 2.172707 1.093113 3.446326 3.902195 2.188214 3.462353 6.591884 5.047179 5.228141 6.277346 4.626409 6.354805 6.608128 7.237985 4.352233 0.000000 2.914631 5.725767 4.886295 3.945874 2.759571 2.730605 3.939898 4.260624 5.211873 4.344594 2.799917 3.712505 2.196544 3.459109 1.095299 2.175402 3.905752 3.453699 5.316022 4.436062 5.426098 6.095249 5.379773 4.628406 3.842421 5.356188 2.172247 4.355771 0.000000 7.116486 9.727064 0.996489 5.587568 2.383234 4.928465 4.536089 3.268996 5.781340 4.830884 5.328511 1.968235 5.996013 7.223712 5.728510 6.799535 8.074440 7.924993 3.462016 3.631022 6.679978 5.898007 5.989351 5.887140 4.319010 4.941276 5.081172 7.640774 4.914143 0.000000 2.922921 2.920329 8.827752 6.175046 6.998793 6.192564 7.666277 8.108951 8.450888 8.323747 5.447595 7.802700 3.935264 3.457547 3.459749 2.186494 2.188079 1.092501 9.212808 7.862547 8.396723 9.518959 8.245155 8.296472 8.027898 9.400899 5.852043 4.367524 4.354592 8.800321 0.000000 0.4726915 0.1786275 0.1463055 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= 212 213 213 213 213 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 10153 NPrTT= 50501 LenC2= 8728 LenP2D= 27743. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 7.39D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 212 212 213 213 213 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1664.08331958541 -1664.03478993669 0.048529648713 -1664.35240693114 -0.317616994445 -1664.33797469411 0.014432237024 -1664.50593448001 -0.167959785897 -1664.52241598311 -0.016481503098 -1664.52364871834 -0.001232735230 -1664.52417418919 -0.000525470847 -1664.52420814270 -0.000033953510 -1664.52421243989 -0.000004297197 -1664.52443662198 -0.000224182091 -1664.52443693150 -0.000000309513 -1664.52443680920 0.000000122298 -1664.52443709220 -0.000000283003 -1664.52443711557 -0.000000023372 -1664.52443711739 -0.000000001819 -1664.52443711755 -0.000000000161 -1664.52443711755 -0.000000000001 -1664.52443711757 -0.000000000017 -1664.52443712 19 1.659444232543e+03 -7.015192730678e+03 2.146247486431e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081681. IVT= 169128 IEndB= 169128 NGot= 402653184 MDV= 96116176 LenX= 96116176 LenY= 96066451 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.27389687e+00 4.56995130e-01 -8.72469779e-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 17 17 8 8 8 7 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 -0.005012333 0.046227477 0.005984409 -0.038167363 -0.026572291 -0.005545492 0.027653926 0.004342627 0.013417927 0.015239028 -0.049436787 0.051143022 -0.057706174 0.029784962 -0.019055257 0.001065499 -0.000455362 0.002468563 -0.006131341 0.002179178 0.003560766 0.002423121 -0.021223014 0.005349480 -0.003914401 -0.011616291 0.003468929 0.001513783 0.000752488 -0.004860068 -0.008529979 0.044931349 -0.053959772 0.041400444 -0.017166919 0.014953959 0.009288589 -0.003509992 -0.001991589 -0.000697903 -0.006859912 0.001174173 0.008596161 0.007473912 -0.000427652 0.002259844 -0.026373576 -0.003171642 0.022772945 0.012764188 0.002939130 -0.004067586 0.002991832 0.000194095 -0.004545759 0.005048352 -0.001841979 0.000026781 0.005366740 -0.007311274 -0.001845181 0.000988914 -0.005876893 0.008270671 0.001130335 -0.000510707 0.000804590 0.002499016 0.000237767 -0.003492749 -0.003073725 -0.003054021 -0.002111718 0.005773547 0.001911248 0.004397314 -0.002048044 0.001996476 -0.002806099 -0.000466387 0.001461649 0.000043258 -0.000584378 0.000027894 -0.001727183 -0.001696365 -0.000807509 -0.004066048 -0.001523452 -0.001841824 -0.000934134 0.000351577 -0.000033808 0.057706174 0.016491986 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1664.54615714357 -1664.54616961024 -0.000012466668 -1664.54616941794 0.000000192295 -1664.54616970909 -0.000000291145 -1664.54616972465 -0.000000015557 -1664.54616973586 -0.000000011218 -1664.54616973641 -0.000000000548 -1664.54616973647 -0.000000000057 -1664.54616973651 -0.000000000040 -1664.54616974 9 1.658435871542e+03 -6.957390403698e+03 2.117847078180e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081681. IVT= 169128 IEndB= 169128 NGot= 402653184 MDV= 96116176 LenX= 96116176 LenY= 96066451 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.716031 -100.714274 -18.824020 -18.783093 -18.743826 -14.037460 -10.055046 -10.014331 -9.988467 -9.987185 -9.976857 -9.948173 -9.943745 -9.938853 -9.934770 -9.928304 -9.905614 -9.892412 -9.195011 -9.193254 -7.020906 -7.019161 -7.007006 -7.006590 -7.005258 -7.004811 -1.031481 -0.956486 -0.949919 -0.862152 -0.837500 -0.801008 -0.770469 -0.748497 -0.705810 -0.685061 -0.682246 -0.638876 -0.610718 -0.578228 -0.561639 -0.549213 -0.520609 -0.493143 -0.467141 -0.461863 -0.454876 -0.441665 -0.430786 -0.416890 -0.416374 -0.406642 -0.402802 -0.387672 -0.376891 -0.367655 -0.364557 -0.361220 -0.353770 -0.349847 -0.340515 -0.339560 -0.335965 -0.323478 -0.322594 -0.314135 -0.290235 -0.287128 -0.283983 -0.277371 -0.252570 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66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 1 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74384 1.22401 0.97474 1.01011 1.09001 0.93088 1.80315 1.78215 1.80211 0.22716 0.22890 0.22783 0.92976 0.66128 0.91005 0.96137 0.57155 0.96945 0.74384 1.22401 0.97472 1.01018 1.09039 0.92887 1.78940 1.79627 1.80173 0.22828 0.22772 0.22785 0.75424 0.84183 0.90536 0.70280 0.83379 0.96143 1.13238 0.85934 0.95557 0.89153 1.20116 1.09641 1.14441 0.44138 0.30586 0.38013 1.13251 0.85919 0.96981 0.87338 1.27458 1.02817 1.07490 0.44009 0.29128 0.33772 1.13252 0.85918 0.97327 0.85887 1.06788 1.17374 1.13827 0.32663 0.32734 0.40141 1.15919 0.83106 0.82239 0.75446 0.96222 1.07005 1.06922 0.13732 0.31664 0.29219 1.17446 0.81406 0.73744 0.46139 0.74377 0.90304 0.87516 -0.00132 -0.02000 -0.01090 1.17422 0.81413 0.72481 0.66520 0.94008 0.85432 0.90130 0.21360 0.10123 0.13357 1.17423 0.81426 0.72382 0.71266 0.92335 0.85249 0.93855 0.19378 0.12494 0.24143 1.17422 0.81426 0.72170 0.72803 0.91833 0.91587 0.88572 0.23762 0.20344 0.17073 1.17450 0.81399 0.78735 0.27025 0.88791 0.81835 0.79376 0.08836 0.10461 0.10364 1.17472 0.81392 0.81154 0.24868 0.75031 0.90926 0.74800 0.11495 0.12790 0.10826 1.17438 0.81387 0.75609 0.46909 0.90401 0.90924 0.78413 -0.09207 -0.26135 0.22207 1.17435 0.81398 0.75173 0.55806 0.89305 0.96006 0.76945 0.01962 0.22127 0.20268 1.17434 0.81396 0.74793 0.56993 0.92808 0.91894 0.78088 0.11294 0.07899 0.23115 1.17450 0.81392 0.74951 0.65740 0.95091 0.75796 0.82349 -0.04261 -0.04188 0.24241 1.17450 0.81396 0.75059 0.64866 0.83354 0.88105 0.81955 -0.03952 -0.05576 0.24237 1.17436 0.81405 0.75309 0.52210 0.94389 0.89280 0.78662 0.14435 -0.01324 0.20304 0.50621 0.23576 0.49817 0.19556 0.50944 0.27135 0.51023 0.28480 0.50553 0.22228 0.50928 0.26360 0.50869 0.24328 0.50958 0.26353 0.49470 0.17239 0.50546 0.19817 0.50667 0.19995 0.47191 0.14825 0.50646 0.20826 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 Cl Cl O O O N 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 -0.048332 -0.042713 -0.408176 -0.281642 -0.259110 -0.414746 0.322890 -0.522478 -0.699507 -0.769919 0.157272 0.192468 0.320544 -0.364258 -0.357141 -0.085612 -0.068957 -0.221063 0.258034 0.306269 0.219210 0.204966 0.272191 0.227121 0.248025 0.226886 0.332912 0.296369 0.293384 0.379834 0.285279 0.00000 1.32286886e+00 4.68273318e-01 -7.71057749e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3624 1.1902 -1.9598 4.0698 -112.8798 -125.2311 -117.9729 0.7983 -1.7290 6.8602 5.8148 -6.5365 0.7217 0.7983 -1.7290 6.8602 180.1499 -25.9464 10.7753 70.5456 8.7170 -3.5134 60.7318 3.1490 13.1172 13.9052 -6492.7756 -2102.4154 -686.7401 29.9099 117.2650 203.1699 40.4001 163.0172 23.1888 -1390.8495 -1225.6153 -439.3719 58.6816 99.1945 76.4935 0 -1664.5461697 5.927E-9 2.635E-5 4.3231419,-4.8597326,0.5365907,0.5935117,-1.2854984,5.1003839 C01 [X(C12H13Cl2N1O3)] 1.3228689 0.4682733 -0.7710577 @ 0.000001137 -0.000015064 -0.000002715 0.000016793 0.000010050 -0.000003132 0.000027147 0.000010350 0.000023226 0.000005462 0.000016081 -0.000026804 0.000045368 -0.000069091 0.000008602 0.000027263 0.000047378 0.000027521 0.000015500 -0.000045310 -0.000040925 -0.000003047 0.000027005 -0.000008779 0.000007042 0.000039350 0.000010108 -0.000023228 -0.000008265 0.000041761 -0.000030071 -0.000045850 0.000041189 -0.000096160 0.000054947 -0.000045091 0.000060347 0.000025088 -0.000023017 0.000001321 0.000017478 0.000010339 -0.000047919 -0.000008211 -0.000003108 0.000024589 0.000069133 -0.000017515 -0.000070285 -0.000010118 0.000009743 0.000011319 -0.000034030 -0.000001845 -0.000003226 -0.000012930 0.000004880 0.000000782 -0.000005960 0.000001263 -0.000008242 -0.000007972 -0.000000490 0.000007510 -0.000011235 0.000004962 -0.000004932 -0.000008685 0.000005167 0.000005974 -0.000005882 -0.000015459 0.000003691 0.000005906 0.000004645 0.000013098 -0.000001997 -0.000005273 -0.000001276 -0.000031461 -0.000013194 0.000005127 -0.000003763 -0.000002877 -0.000000430 0.000004872 0.000016795 0.000010953 -0.000014660 0.000004737 -0.000001607 0.000012845 -0.000004715 277.03929999999986 AuxInfo=1/0/N:9,10,14,15,18,8,13,17,16,12,11,7,2,1,6,3,5,4/E:(1,2)(3,4)(8,9)(13,14)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,17.1,18.1/rA:31ClClOO1O1NCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s6;s7;s7;s7;s4s6;s3s5s8;s11;s13;s13;s1s15;s2s14;s16s17;s8;s8;s9;s9;s9;s10;s10;s10;s6;s14;s15;s3;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000186139 EM64L-G09RevD.01 9-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H13Cl2NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 277.03929999999986 0 1 AuxInfo=1/0/N:9,10,14,15,18,8,13,17,16,12,11,7,2,1,6,3,5,4/E:(1,2)(3,4)(8,9)(13,14)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,17.1,18.1/rA:31ClClOO1O1NCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s6;s7;s7;s7;s4s6;s3s5s8;s11;s13;s13;s1s15;s2s14;s16s17;s8;s8;s9;s9;s9;s10;s10;s10;s6;s14;s15;s3;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19926.inp" -scrdir="/scratch/" chk=000186139-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000186139 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 35 35 16 16 16 14 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 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 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 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 (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| 0.000145 0.000038 0.015037 0.004260 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.311558e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1516.5612971468 222 508 222 75 75 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 31 31 31 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 0 277.03929999999986 AuxInfo=1/0/N:9,10,14,15,18,8,13,17,16,12,11,7,2,1,6,3,5,4/E:(1,2)(3,4)(8,9)(13,14)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,17.1,18.1/rA:31ClClOO1O1NCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s6;s7;s7;s7;s4s6;s3s5s8;s11;s13;s13;s1s15;s2s14;s16s17;s8;s8;s9;s9;s9;s10;s10;s10;s6;s14;s15;s3;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.552450 0.000000 7.367158 9.489201 0.000000 6.398335 5.501580 4.931685 0.000000 5.303244 8.040296 2.313981 4.268502 0.000000 5.530415 6.412057 4.371141 2.341266 2.925014 0.000000 6.826477 7.786899 3.790333 2.955280 2.999133 1.492845 0.000000 7.143312 8.288512 2.398790 3.152884 2.494279 2.486790 1.559317 0.000000 8.028897 8.064838 4.913415 3.071204 4.509188 2.499873 1.550566 2.530881 0.000000 7.068117 8.799885 4.230104 4.431642 3.215426 2.447333 1.547218 2.566376 2.533347 0.000000 5.345666 5.293469 4.794119 1.274674 3.555621 1.379257 2.546429 3.074493 3.134548 3.782981 0.000000 6.403288 8.465491 1.399791 3.960008 1.254717 3.017861 2.591558 1.516022 3.920015 3.089329 3.592015 0.000000 4.107322 4.105270 5.675160 2.431268 4.075292 2.441530 3.863063 4.366602 4.572218 4.833025 1.513261 4.489893 0.000000 4.630746 2.789374 6.884711 2.917980 5.446384 3.654894 5.014082 5.524429 5.418574 6.080469 2.510443 5.778245 1.416293 0.000000 2.789492 4.632419 5.625921 3.643429 3.676171 2.942269 4.345850 4.766261 5.389885 4.971313 2.559079 4.455786 1.419395 2.462189 0.000000 1.821492 4.082239 6.821767 4.804551 4.861340 4.317424 5.743363 6.152340 6.742462 6.295183 3.832036 5.738054 2.428735 2.809491 1.407234 0.000000 4.085006 1.820299 7.871026 4.293131 6.278646 4.817536 6.250275 6.743051 6.761457 7.180362 3.799250 6.794122 2.426731 1.404256 2.812136 2.406234 0.000000 2.782922 2.781782 7.881469 5.106887 6.072970 5.123596 6.594879 7.048604 7.368273 7.309515 4.355182 6.816320 2.842764 2.467579 2.469481 1.408330 1.410562 0.000000 8.191012 9.323295 2.501345 4.021856 3.268275 3.449624 2.203119 1.104296 2.749327 2.854866 4.097690 2.141308 5.446849 6.566286 5.861682 7.249200 7.816453 8.150933 0.000000 7.239684 7.757029 2.767996 2.465758 3.076138 2.724354 2.180726 1.108579 2.741326 3.512281 2.784358 2.132203 4.104213 5.075765 4.731335 6.070724 6.337201 6.798724 1.772985 0.000000 8.093093 7.951592 5.865499 3.543753 5.146013 2.745702 2.188212 3.497382 1.104075 2.761441 3.428735 4.759143 4.690995 5.433784 5.516614 6.790312 6.719934 7.344454 3.774365 3.750377 0.000000 8.960837 9.147403 4.975502 4.001801 4.969390 3.455368 2.189865 2.779967 1.105329 2.776738 4.162269 4.204529 5.624494 6.497797 6.377278 7.753737 7.847604 8.434122 2.539095 3.114920 1.791585 0.000000 8.138330 7.552354 5.099234 2.402357 4.863510 2.770253 2.197993 2.769522 1.101399 3.500221 2.889764 4.200331 4.357067 4.997264 5.387458 6.696317 6.391160 7.160761 3.075119 2.517682 1.789981 1.799405 0.000000 7.172024 8.717273 5.313372 4.781227 4.079924 2.717149 2.191130 3.526599 2.754472 1.104994 4.046967 4.113362 4.968337 6.114567 5.136257 6.375333 7.164636 7.312529 3.847254 4.349567 2.521070 3.096596 3.768221 0.000000 6.430883 8.862827 3.922598 4.846243 2.558538 2.701806 2.208602 2.843885 3.510538 1.104527 4.023079 2.780581 4.829542 6.181762 4.654316 5.908700 7.144634 7.065606 3.252070 3.844194 3.777125 3.803047 4.370206 1.796668 0.000000 8.093897 9.807621 4.277482 5.129479 3.805061 3.414658 2.184839 2.802277 2.782659 1.103701 4.672654 3.418534 5.837380 7.063399 6.017936 7.358154 8.212866 8.378269 2.643932 3.809793 3.123026 2.568505 3.798189 1.784145 1.789656 0.000000 4.863288 6.481745 4.684176 3.228639 2.808724 1.021555 2.146287 3.141009 3.301326 2.475084 2.063199 3.285918 2.539369 3.844820 2.566910 3.869620 4.790665 4.839814 4.081662 3.559872 3.362248 4.186426 3.730463 2.583586 2.398199 3.560760 0.000000 5.723175 2.945269 7.186372 2.644556 6.005049 3.937621 5.122726 5.631286 5.222924 6.334363 2.688915 6.129833 2.172707 1.093114 3.446326 3.902195 2.188214 3.462353 6.591884 5.047178 5.228141 6.277346 4.626409 6.354806 6.608128 7.237985 4.352233 0.000000 2.914631 5.725766 4.886295 3.945874 2.759571 2.730606 3.939898 4.260625 5.211873 4.344595 2.799917 3.712506 2.196545 3.459110 1.095299 2.175402 3.905752 3.453698 5.316022 4.436063 5.426098 6.095249 5.379773 4.628406 3.842421 5.356188 2.172248 4.355771 0.000000 7.116486 9.727064 0.996490 5.587568 2.383234 4.928465 4.536090 3.268997 5.781340 4.830884 5.328510 1.968236 5.996013 7.223713 5.728510 6.799535 8.074440 7.924993 3.462016 3.631022 6.679978 5.898007 5.989351 5.887139 4.319010 4.941277 5.081171 7.640775 4.914143 0.000000 2.922922 2.920329 8.827752 6.175047 6.998793 6.192564 7.666278 8.108951 8.450887 8.323747 5.447596 7.802701 3.935264 3.457547 3.459750 2.186495 2.188079 1.092502 9.212808 7.862547 8.396723 9.518959 8.245155 8.296473 8.027898 9.400900 5.852044 4.367524 4.354592 8.800321 0.000000 C12H13Cl2NO3 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 0 277.03929999999986 AuxInfo=1/0/N:9,10,14,15,18,8,13,17,16,12,11,7,2,1,6,3,5,4/E:(1,2)(3,4)(8,9)(13,14)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,17.1,18.1/rA:31ClClOO1O1NCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s6;s7;s7;s7;s4s6;s3s5s8;s11;s13;s13;s1s15;s2s14;s16s17;s8;s8;s9;s9;s9;s10;s10;s10;s6;s14;s15;s3;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4726914 0.1786275 0.1463055 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= 10153 NPrTT= 50501 LenC2= 8728 LenP2D= 27743. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 7.39D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 212 213 213 213 213 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1664.11731738881 -1663.48898571641 0.628331672408 -1664.11455307874 -0.625567362328 -1664.46656365802 -0.352010579286 -1664.50486838713 -0.038304729103 -1664.53978852672 -0.034920139591 -1664.54472041370 -0.004931886986 -1664.54585283400 -0.001132420294 -1664.54602486354 -0.000172029543 -1664.54603729340 -0.000012429864 -1664.54604015340 -0.000002860002 -1664.54617494728 -0.000134793880 -1664.54617490136 0.000000045922 -1664.54617489252 0.000000008844 -1664.54617530653 -0.000000414011 -1664.54617535708 -0.000000050547 -1664.54617535893 -0.000000001851 -1664.54617535918 -0.000000000253 -1664.54617535920 -0.000000000017 -1664.54617535918 0.000000000015 -1664.54617536 20 1.658435760151e+03 -6.957390082431e+03 2.117846849774e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082045. IVT= 169492 IEndB= 169492 NGot= 402653184 MDV= 96115812 LenX= 96115812 LenY= 96066087 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311921880. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.15D-14 1.04D-09 XBig12= 3.34D+02 7.96D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.15D-14 1.04D-09 XBig12= 9.16D+01 1.93D+00. 93 vectors produced by pass 2 Test12= 1.15D-14 1.04D-09 XBig12= 7.36D-01 1.41D-01. 93 vectors produced by pass 3 Test12= 1.15D-14 1.04D-09 XBig12= 8.53D-04 2.67D-03. 72 vectors produced by pass 4 Test12= 1.15D-14 1.04D-09 XBig12= 1.54D-07 4.21D-05. 10 vectors produced by pass 5 Test12= 1.15D-14 1.04D-09 XBig12= 2.29D-11 4.23D-07. 2 vectors produced by pass 6 Test12= 1.15D-14 1.04D-09 XBig12= 4.39D-15 6.18D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 456 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 213.948 0.863 181.415 -4.585 11.550 104.979 347.594 4.372 355.570 -0.076 58.392 185.197 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2071.699S Mon Oct 9 23:58:31 2017 -100.71604 -100.71428 -18.82402 -18.78309 -18.74383 -14.03746 -10.05504 -10.01434 -9.98847 -9.98719 -9.97686 -9.94817 -9.94375 -9.93885 -9.93477 -9.92830 -9.90561 -9.89242 -9.19502 -9.19326 -7.02091 -7.01916 -7.00701 -7.00660 -7.00526 -7.00481 -1.03148 -0.95649 -0.94992 -0.86215 -0.83750 -0.80101 -0.77047 -0.74850 -0.70581 -0.68506 -0.68225 -0.63888 -0.61072 -0.57823 -0.56164 -0.54921 -0.52061 -0.49314 -0.46714 -0.46186 -0.45488 -0.44167 -0.43079 -0.41689 -0.41637 -0.40664 -0.40280 -0.38767 -0.37689 -0.36766 -0.36456 -0.36122 -0.35377 -0.34985 -0.34052 -0.33956 -0.33597 -0.32348 -0.32260 -0.31414 -0.29023 -0.28713 -0.28399 -0.27737 -0.25257 -0.24655 -0.23515 -0.22725 -0.21296 -0.08800 -0.06764 -0.06508 -0.04414 -0.01673 -0.00019 0.02748 0.05061 0.07180 0.07777 0.09734 0.09817 0.10930 0.11426 0.12292 0.13118 0.13211 0.13754 0.14621 0.15127 0.15679 0.16830 0.17034 0.17548 0.18815 0.19272 0.20896 0.21449 0.23074 0.23596 0.25100 0.25282 0.25672 0.26478 0.26987 0.27605 0.28379 0.29289 0.29576 0.31378 0.32214 0.32948 0.33682 0.34271 0.34739 0.35204 0.35462 0.35969 0.37268 0.37775 0.38554 0.39073 0.39951 0.40439 0.41998 0.42259 0.42897 0.44690 0.45172 0.46514 0.47728 0.48350 0.49197 0.51041 0.52180 0.53418 0.54432 0.55065 0.57554 0.58431 0.60125 0.61001 0.61645 0.63546 0.64830 0.66066 0.67421 0.68710 0.69215 0.69525 0.71543 0.73853 0.75619 0.78123 0.79122 0.80742 0.81541 0.84263 0.85272 0.86580 0.86790 0.88581 0.89055 0.92058 0.93488 0.95143 0.96952 0.97455 1.00088 1.03224 1.04402 1.06386 1.07388 1.09743 1.11238 1.12568 1.14787 1.15372 1.17479 1.18511 1.19103 1.24872 1.25115 1.28206 1.30227 1.36145 1.40009 1.46849 1.56743 1.70783 1.73352 5.85927 5.86932 5.88807 5.89598 5.89995 5.90704 8.77015 8.84255 22.25063 22.37776 22.48714 22.49511 22.52237 22.59687 22.62097 22.63184 22.63927 22.64401 22.67356 22.76041 31.50716 41.44006 41.53276 41.56846 217.66627 217.75272 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 Cl Cl O O O N 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 -0.048322 -0.042715 -0.408188 -0.281614 -0.259111 -0.414751 0.322825 -0.522375 -0.699575 -0.769909 0.157161 0.192480 0.320531 -0.364220 -0.357189 -0.085585 -0.068954 -0.221088 0.258031 0.306266 0.219221 0.204993 0.272209 0.227123 0.248032 0.226895 0.332938 0.296346 0.293418 0.379836 0.285289 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 Cl Cl O O O N C C C C C C C C C C C C -0.048322 -0.042715 -0.028352 -0.281614 -0.259111 -0.081813 0.322825 0.041922 -0.003152 -0.067859 0.157161 0.192480 0.320531 -0.067874 -0.063770 -0.085585 -0.068954 0.064202 0.00000 -1.34216918e+00 5.04118083e-01 7.12854355e-01 2.13948153e+02 8.62863999e-01 1.81415089e+02 -4.58461140e+00 1.15502265e+01 1.04978531e+02 -7.1715 -5.1496 -3.6716 0.0016 0.0022 0.0023 17.7796 27.7002 41.5468 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.6654 27.6922 41.5254 56.2760 76.4749 111.6950 139.6394 156.7205 169.4728 181.0802 199.7219 204.4471 224.5548 239.0371 265.2696 293.3044 326.1329 332.9369 342.0700 376.0207 385.6379 407.8142 433.4575 453.6136 496.6679 514.5365 520.2112 559.2500 560.4040 617.5387 654.5999 667.6088 707.5028 734.9182 756.5675 804.4241 856.4108 869.6092 883.4366 893.4003 907.7461 909.2867 928.6428 940.4171 980.5887 988.1295 1020.0370 1053.6409 1093.1804 1109.8059 1137.5647 1148.8704 1186.3210 1228.2574 1253.3548 1259.5529 1265.3307 1296.6300 1352.1643 1373.7780 1374.9766 1394.9004 1403.2335 1423.7661 1430.2405 1456.3947 1475.4304 1479.2481 1490.8262 1501.2128 1557.5749 1592.9903 1594.4332 1649.1939 2986.7690 2989.9054 2992.5672 3066.0787 3083.6695 3088.0486 3094.7077 3112.9565 3149.4081 3179.7168 3185.1516 3505.8228 3545.4756 8.8203 8.5664 9.5928 6.4350 8.0629 6.5986 3.6166 11.1606 5.1755 3.9773 5.0887 4.6995 1.0536 4.9308 1.0811 3.5084 4.6397 2.8480 7.1267 7.0826 4.2597 7.9635 2.6680 4.3626 2.8592 2.2586 5.3048 1.2508 4.4852 3.6830 1.4810 3.0164 6.9815 5.1683 8.9518 3.8690 3.6402 1.4612 4.6903 2.0278 1.8579 1.4249 2.0570 1.6803 5.1023 1.8609 1.4040 2.1942 1.4904 1.7682 3.2021 1.7484 2.1663 2.5717 1.5081 1.9160 1.4415 2.7619 1.9713 9.3798 1.2091 1.2434 2.9358 2.6524 1.0932 1.1390 1.0992 1.0581 1.5456 1.1347 6.8655 6.4696 7.5396 7.8378 1.0357 1.0521 1.0482 1.0953 1.1002 1.0997 1.0993 1.1003 1.0935 1.0930 1.0940 1.0639 1.0774 0.0016 0.0039 0.0097 0.0120 0.0278 0.0485 0.0415 0.1615 0.0876 0.0768 0.1196 0.1157 0.0313 0.1660 0.0448 0.1778 0.2908 0.1860 0.4913 0.5900 0.3732 0.7803 0.2953 0.5289 0.4156 0.3523 0.8458 0.2305 0.8299 0.8275 0.3739 0.7921 2.0590 1.6447 3.0189 1.4751 1.5731 0.6510 2.1568 0.9536 0.9020 0.6941 1.0451 0.8755 2.8906 1.0705 0.8607 1.4352 1.0494 1.2831 2.4414 1.3596 1.7963 2.2859 1.3958 1.7910 1.3598 2.7358 2.1235 10.4298 1.3468 1.4254 3.4059 3.1678 1.3175 1.4234 1.4099 1.3641 2.0240 1.5067 9.8134 9.6729 11.2930 12.5599 5.4437 5.5416 5.5309 6.0669 6.1641 6.1786 6.2033 6.2821 6.3907 6.5108 6.5391 7.7041 7.9792 0.1933 0.5764 0.9565 2.4548 2.0391 10.6578 1.8741 1.2164 2.0093 0.3693 4.6288 0.3661 0.0040 0.3461 0.2239 5.2933 10.7316 2.8831 2.1510 10.4699 1.4346 5.2576 1.0070 8.8666 18.4959 30.3886 0.4227 112.0496 13.5274 18.4661 111.7911 13.6183 33.2422 46.6389 74.0585 25.2060 0.9879 27.9808 0.8873 22.2838 0.2811 3.0097 7.8985 6.7901 4.9349 1.6572 3.7204 301.5335 7.2591 4.5021 42.2935 4.0988 4.2474 20.2313 84.4784 32.9324 37.4146 128.1095 108.8663 0.7132 35.1101 40.8299 41.0080 28.3747 36.7869 58.4869 43.5160 4.7982 275.2445 28.8757 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